 vasp.6.3.2 27Jun22 (build Feb 06 2023 14:45:50) complex                        
  
 executed on             LinuxIFC date 2023.03.06  17:06:46
 running on   16 total cores
 distrk:  each k-point on   16 cores,    1 groups
 distr:  one band on NCORE=   4 cores,    4 groups


--------------------------------------------------------------------------------------------------------


 INCAR:
   SYSTEM = Al Lattice Relaxation  HSE06-1/2x vdW-DF2, Ionic Relaxation
   GGA = PE
   LHFCALC = .TRUE.
   HFSCREEN = 0.2
   AEXX = 0.5
   AGGAC = 0.0
   LUSE_VDW = .TRUE.
   ZAB_VDW = -1.8667
   LASPH = .TRUE.
   PREC = Accurate
   ALGO = Damped
   TIME = 0.2
   ENCUT = 400
   NELM = 100
   NELMIN = 2
   ICHARGE = 1
   ISTART = 1
   ISPIN = 2
   ISYM = 0
   ISMEAR = 1
   SIGMA = 0.2
   IBRION = 1
   NSW = 100
   EDIFFG = -0.005
   ADDGRID = .TRUE.
   EDIFF = 1.E-5
   LCHARGE = .TRUE.
   LWAVE = .TRUE.
   NPAR = 4
   DEFAULT = Nr_Cores
   OPTIMUM = sqrt(Nr_Cores) and int multpl of Nr_Cores
   KPAR = 1
   LPLANE = .TRUE.
   NSIM = 4

 POTCAR:    PAW_PBE Al 04Jan2001                  
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     You use a magnetic or noncollinear calculation, but did not specify     |
|     the initial magnetic moment with the MAGMOM tag. Note that a            |
|     default of 1 will be used for all atoms. This ferromagnetic setup       |
|     may break the symmetry of the crystal, in particular it may rule        |
|     out finding an antiferromagnetic solution. Thence, we recommend         |
|     setting the initial magnetic moment manually or verifying carefully     |
|     that this magnetic setup is desired.                                    |
|                                                                             |
 -----------------------------------------------------------------------------

 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     You have switched on vdW-DFT.                                           |
|     This routine was written and supplied by Jiri Klimes. We recommend      |
|     that you carefully read and cite the following publications:            |
|       J. Klimes, D.R. Bowler, A. Michelides                                 |
|          J. Phys.: Cond Matt. 22 022201 (2010)                              |
|       J. Klimes, D.R. Bowler, A. Michelides                                 |
|          Phys. Rev. B. 83, 195131 (2011)                                    |
|     and references therein.                                                 |
|                                                                             |
 -----------------------------------------------------------------------------

 POTCAR:    PAW_PBE Al 04Jan2001                  
   VRHFIN =Al: s2p1                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =    53.5387 eV,    3.9350 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Al 04Jan2001                                                                    
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.500    partial core radius                                                         
   POMASS =   26.981; ZVAL   =    3.000    mass and valenz                                          
   RCORE  =    1.900    outmost cutoff radius                                                       
   RWIGS  =    2.650; RWIGS  =    1.402    wigner-seitz radius (au A)                               
   ENMAX  =  240.300; ENMIN  =  180.225 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  291.052                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.939    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.966    radius for radial grids                                                     
   RDEPT  =    1.856    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    6 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -1511.1048   2.0000                                                             
     2  0  0.50      -108.1629   2.0000                                                             
     2  1  1.50       -69.6402   6.0000                                                             
     3  0  0.50        -7.7528   2.0000                                                             
     3  1  1.50        -2.7121   1.0000                                                             
     3  2  2.50        -2.7212   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0     -7.7528455     23  1.900                                                                 
     0     -3.3096929     23  1.900                                                                 
     1     -2.7120682     23  1.900                                                                 
     1     13.6058260     23  1.900                                                                 
     2     -2.7211652      7  1.900                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
  PAW_PBE Al 04Jan2001                  :
 energy of atom  1       EATOM=  -53.5387
 kinetic energy error for atom=    0.0005 (will be added to EATOM!!)
 
 
 POSCAR: Al
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


--------------------------------------------------------------------------------------------------------


 ion  position               nearest neighbor table
   1  0.000  0.000  0.000-   2 2.86   2 2.86   2 2.86
   2  0.333  0.333  0.137-   1 2.86   1 2.86   1 2.86   3 2.86   3 2.86   3 2.86
   3  0.667  0.667  0.274-   4 2.86   4 2.86   4 2.86   2 2.86   2 2.86   2 2.86
   4  0.000  0.000  0.412-   3 2.86   3 2.86   3 2.86
 

IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.


----------------------------------------------------------------------------------------

                                     Primitive cell                                     

  volume of cell :     120.2050

  direct lattice vectors                    reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.000000000  0.000000000
     0.333333333  0.333333333  0.137247040
     0.666666667  0.666666667  0.274494080
     0.000000000  0.000000000  0.411741120

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4

----------------------------------------------------------------------------------------

 
 
 KPOINTS: Automatic Mesh                          

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:   12   12    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.029163432 -0.016837515  0.000000000     0.083333333  0.000000000  0.000000000
     0.000000000  0.033675030  0.000000000     0.000000000  0.083333333  0.000000000
     0.000000000  0.000000000  0.058825888     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.033675030  0.033675030  0.058825888

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     74 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.083333 -0.000000  0.000000      2.000000
  0.083333  0.083333  0.000000      2.000000
  0.000000  0.083333  0.000000      2.000000
  0.166667  0.000000  0.000000      2.000000
  0.166667  0.166667  0.000000      2.000000
  0.000000  0.166667  0.000000      2.000000
  0.250000  0.000000  0.000000      2.000000
  0.250000  0.250000  0.000000      2.000000
  0.000000  0.250000  0.000000      2.000000
  0.333333 -0.000000  0.000000      2.000000
  0.333333  0.333333  0.000000      2.000000
  0.000000  0.333333  0.000000      2.000000
  0.416667  0.000000  0.000000      2.000000
  0.416667  0.416667  0.000000      2.000000
  0.000000  0.416667  0.000000      2.000000
  0.500000  0.000000  0.000000      1.000000
  0.500000  0.500000  0.000000      1.000000
  0.000000  0.500000  0.000000      1.000000
  0.166667  0.083333  0.000000      2.000000
  0.083333  0.166667  0.000000      2.000000
 -0.083333  0.083333  0.000000      2.000000
  0.250000  0.083333  0.000000      2.000000
  0.166667  0.250000  0.000000      2.000000
 -0.083333  0.166667  0.000000      2.000000
  0.166667 -0.083333  0.000000      2.000000
 -0.083333 -0.250000  0.000000      2.000000
 -0.250000 -0.166667  0.000000      2.000000
  0.333333  0.083333  0.000000      2.000000
  0.250000  0.333333  0.000000      2.000000
 -0.083333  0.250000  0.000000      2.000000
  0.250000 -0.083333  0.000000      2.000000
 -0.083333 -0.333333  0.000000      2.000000
 -0.333333 -0.250000  0.000000      2.000000
  0.416667  0.083333  0.000000      2.000000
  0.333333  0.416667  0.000000      2.000000
 -0.083333  0.333333  0.000000      2.000000
  0.333333 -0.083333  0.000000      2.000000
 -0.083333 -0.416667  0.000000      2.000000
 -0.416667 -0.333333  0.000000      2.000000
  0.500000  0.083333  0.000000      2.000000
  0.416667  0.500000  0.000000      2.000000
 -0.083333  0.416667  0.000000      2.000000
  0.416667 -0.083333  0.000000      2.000000
 -0.083333  0.500000  0.000000      2.000000
  0.500000 -0.416667  0.000000      2.000000
  0.333333  0.166667  0.000000      2.000000
  0.166667  0.333333  0.000000      2.000000
 -0.166667  0.166667  0.000000      2.000000
  0.416667  0.166667  0.000000      2.000000
  0.250000  0.416667  0.000000      2.000000
 -0.166667  0.250000  0.000000      2.000000
  0.250000 -0.166667  0.000000      2.000000
 -0.166667 -0.416667  0.000000      2.000000
 -0.416667 -0.250000  0.000000      2.000000
  0.500000  0.166667  0.000000      2.000000
  0.333333  0.500000  0.000000      2.000000
 -0.166667  0.333333  0.000000      2.000000
  0.333333 -0.166667  0.000000      2.000000
 -0.166667  0.500000  0.000000      2.000000
  0.500000 -0.333333  0.000000      2.000000
 -0.416667  0.166667  0.000000      2.000000
  0.416667 -0.416667  0.000000      2.000000
 -0.166667  0.416667  0.000000      2.000000
  0.500000  0.250000  0.000000      2.000000
  0.250000  0.500000  0.000000      2.000000
 -0.250000  0.250000  0.000000      2.000000
 -0.416667  0.250000  0.000000      2.000000
  0.333333 -0.416667  0.000000      2.000000
 -0.250000  0.333333  0.000000      2.000000
  0.333333 -0.250000  0.000000      2.000000
 -0.250000  0.416667  0.000000      2.000000
  0.416667 -0.333333  0.000000      2.000000
 -0.333333  0.333333  0.000000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.029163 -0.016838  0.000000      2.000000
  0.029163  0.016838  0.000000      2.000000
  0.000000  0.033675  0.000000      2.000000
  0.058327 -0.033675  0.000000      2.000000
  0.058327  0.033675  0.000000      2.000000
  0.000000  0.067350  0.000000      2.000000
  0.087490 -0.050513  0.000000      2.000000
  0.087490  0.050513  0.000000      2.000000
  0.000000  0.101025  0.000000      2.000000
  0.116654 -0.067350  0.000000      2.000000
  0.116654  0.067350  0.000000      2.000000
  0.000000  0.134700  0.000000      2.000000
  0.145817 -0.084188  0.000000      2.000000
  0.145817  0.084188  0.000000      2.000000
  0.000000  0.168375  0.000000      2.000000
  0.174981 -0.101025  0.000000      1.000000
  0.174981  0.101025  0.000000      1.000000
  0.000000  0.202050  0.000000      1.000000
  0.058327  0.000000  0.000000      2.000000
  0.029163  0.050513  0.000000      2.000000
 -0.029163  0.050513  0.000000      2.000000
  0.087490 -0.016838  0.000000      2.000000
  0.058327  0.067350  0.000000      2.000000
 -0.029163  0.084188  0.000000      2.000000
  0.058327 -0.067350  0.000000      2.000000
 -0.029163 -0.084188  0.000000      2.000000
 -0.087490 -0.016838  0.000000      2.000000
  0.116654 -0.033675  0.000000      2.000000
  0.087490  0.084188  0.000000      2.000000
 -0.029163  0.117863  0.000000      2.000000
  0.087490 -0.084188  0.000000      2.000000
 -0.029163 -0.117863  0.000000      2.000000
 -0.116654 -0.033675  0.000000      2.000000
  0.145817 -0.050513  0.000000      2.000000
  0.116654  0.101025  0.000000      2.000000
 -0.029163  0.151538  0.000000      2.000000
  0.116654 -0.101025  0.000000      2.000000
 -0.029163 -0.151538  0.000000      2.000000
 -0.145817 -0.050513  0.000000      2.000000
  0.174981 -0.067350  0.000000      2.000000
  0.145817  0.117863  0.000000      2.000000
 -0.029163  0.185213  0.000000      2.000000
  0.145817 -0.117863  0.000000      2.000000
 -0.029163  0.218888  0.000000      2.000000
  0.174981 -0.269400  0.000000      2.000000
  0.116654 -0.000000  0.000000      2.000000
  0.058327  0.101025  0.000000      2.000000
 -0.058327  0.101025  0.000000      2.000000
  0.145817 -0.016838  0.000000      2.000000
  0.087490  0.117863  0.000000      2.000000
 -0.058327  0.134700  0.000000      2.000000
  0.087490 -0.117863  0.000000      2.000000
 -0.058327 -0.134700  0.000000      2.000000
 -0.145817 -0.016838  0.000000      2.000000
  0.174981 -0.033675  0.000000      2.000000
  0.116654  0.134700  0.000000      2.000000
 -0.058327  0.168375  0.000000      2.000000
  0.116654 -0.134700  0.000000      2.000000
 -0.058327  0.235725  0.000000      2.000000
  0.174981 -0.235725  0.000000      2.000000
 -0.145817  0.151538  0.000000      2.000000
  0.145817 -0.252563  0.000000      2.000000
 -0.058327  0.202050  0.000000      2.000000
  0.174981  0.000000  0.000000      2.000000
  0.087490  0.151538  0.000000      2.000000
 -0.087490  0.151538  0.000000      2.000000
 -0.145817  0.185213  0.000000      2.000000
  0.116654 -0.235725  0.000000      2.000000
 -0.087490  0.185213  0.000000      2.000000
  0.116654 -0.168375  0.000000      2.000000
 -0.087490  0.218888  0.000000      2.000000
  0.145817 -0.218888  0.000000      2.000000
 -0.116654  0.202050  0.000000      2.000000
 
 
 Subroutine IBZKPT_HF returns following result:
 ==============================================
 
 Found    144 k-points in 1st BZ
 the following    144 k-points will be used (e.g. in the exchange kernel)
 Following reciprocal coordinates:   # in IRBZ
  0.000000  0.000000  0.000000    0.00694444   1 t-inv F
  0.083333 -0.000000  0.000000    0.00694444   2 t-inv F
  0.083333  0.083333  0.000000    0.00694444   3 t-inv F
  0.000000  0.083333  0.000000    0.00694444   4 t-inv F
  0.166667  0.000000  0.000000    0.00694444   5 t-inv F
  0.166667  0.166667  0.000000    0.00694444   6 t-inv F
  0.000000  0.166667  0.000000    0.00694444   7 t-inv F
  0.250000  0.000000  0.000000    0.00694444   8 t-inv F
  0.250000  0.250000  0.000000    0.00694444   9 t-inv F
  0.000000  0.250000  0.000000    0.00694444  10 t-inv F
  0.333333 -0.000000  0.000000    0.00694444  11 t-inv F
  0.333333  0.333333  0.000000    0.00694444  12 t-inv F
  0.000000  0.333333  0.000000    0.00694444  13 t-inv F
  0.416667  0.000000  0.000000    0.00694444  14 t-inv F
  0.416667  0.416667  0.000000    0.00694444  15 t-inv F
  0.000000  0.416667  0.000000    0.00694444  16 t-inv F
  0.500000  0.000000  0.000000    0.00694444  17 t-inv F
  0.500000  0.500000  0.000000    0.00694444  18 t-inv F
  0.000000  0.500000  0.000000    0.00694444  19 t-inv F
  0.166667  0.083333  0.000000    0.00694444  20 t-inv F
  0.083333  0.166667  0.000000    0.00694444  21 t-inv F
 -0.083333  0.083333  0.000000    0.00694444  22 t-inv F
  0.250000  0.083333  0.000000    0.00694444  23 t-inv F
  0.166667  0.250000  0.000000    0.00694444  24 t-inv F
 -0.083333  0.166667  0.000000    0.00694444  25 t-inv F
  0.166667 -0.083333  0.000000    0.00694444  26 t-inv F
 -0.083333 -0.250000  0.000000    0.00694444  27 t-inv F
 -0.250000 -0.166667  0.000000    0.00694444  28 t-inv F
  0.333333  0.083333  0.000000    0.00694444  29 t-inv F
  0.250000  0.333333  0.000000    0.00694444  30 t-inv F
 -0.083333  0.250000  0.000000    0.00694444  31 t-inv F
  0.250000 -0.083333  0.000000    0.00694444  32 t-inv F
 -0.083333 -0.333333  0.000000    0.00694444  33 t-inv F
 -0.333333 -0.250000  0.000000    0.00694444  34 t-inv F
  0.416667  0.083333  0.000000    0.00694444  35 t-inv F
  0.333333  0.416667  0.000000    0.00694444  36 t-inv F
 -0.083333  0.333333  0.000000    0.00694444  37 t-inv F
  0.333333 -0.083333  0.000000    0.00694444  38 t-inv F
 -0.083333 -0.416667  0.000000    0.00694444  39 t-inv F
 -0.416667 -0.333333  0.000000    0.00694444  40 t-inv F
  0.500000  0.083333  0.000000    0.00694444  41 t-inv F
  0.416667  0.500000  0.000000    0.00694444  42 t-inv F
 -0.083333  0.416667  0.000000    0.00694444  43 t-inv F
  0.416667 -0.083333  0.000000    0.00694444  44 t-inv F
 -0.083333  0.500000  0.000000    0.00694444  45 t-inv F
  0.500000 -0.416667  0.000000    0.00694444  46 t-inv F
  0.333333  0.166667  0.000000    0.00694444  47 t-inv F
  0.166667  0.333333  0.000000    0.00694444  48 t-inv F
 -0.166667  0.166667  0.000000    0.00694444  49 t-inv F
  0.416667  0.166667  0.000000    0.00694444  50 t-inv F
  0.250000  0.416667  0.000000    0.00694444  51 t-inv F
 -0.166667  0.250000  0.000000    0.00694444  52 t-inv F
  0.250000 -0.166667  0.000000    0.00694444  53 t-inv F
 -0.166667 -0.416667  0.000000    0.00694444  54 t-inv F
 -0.416667 -0.250000  0.000000    0.00694444  55 t-inv F
  0.500000  0.166667  0.000000    0.00694444  56 t-inv F
  0.333333  0.500000  0.000000    0.00694444  57 t-inv F
 -0.166667  0.333333  0.000000    0.00694444  58 t-inv F
  0.333333 -0.166667  0.000000    0.00694444  59 t-inv F
 -0.166667  0.500000  0.000000    0.00694444  60 t-inv F
  0.500000 -0.333333  0.000000    0.00694444  61 t-inv F
 -0.416667  0.166667  0.000000    0.00694444  62 t-inv F
  0.416667 -0.416667  0.000000    0.00694444  63 t-inv F
 -0.166667  0.416667  0.000000    0.00694444  64 t-inv F
  0.500000  0.250000  0.000000    0.00694444  65 t-inv F
  0.250000  0.500000  0.000000    0.00694444  66 t-inv F
 -0.250000  0.250000  0.000000    0.00694444  67 t-inv F
 -0.416667  0.250000  0.000000    0.00694444  68 t-inv F
  0.333333 -0.416667  0.000000    0.00694444  69 t-inv F
 -0.250000  0.333333  0.000000    0.00694444  70 t-inv F
  0.333333 -0.250000  0.000000    0.00694444  71 t-inv F
 -0.250000  0.416667  0.000000    0.00694444  72 t-inv F
  0.416667 -0.333333  0.000000    0.00694444  73 t-inv F
 -0.333333  0.333333  0.000000    0.00694444  74 t-inv F
 -0.083333  0.000000  0.000000    0.00694444   2 t-inv T
 -0.083333 -0.083333  0.000000    0.00694444   3 t-inv T
  0.000000 -0.083333  0.000000    0.00694444   4 t-inv T
 -0.166667 -0.000000  0.000000    0.00694444   5 t-inv T
 -0.166667 -0.166667  0.000000    0.00694444   6 t-inv T
  0.000000 -0.166667  0.000000    0.00694444   7 t-inv T
 -0.250000 -0.000000  0.000000    0.00694444   8 t-inv T
 -0.250000 -0.250000  0.000000    0.00694444   9 t-inv T
  0.000000 -0.250000  0.000000    0.00694444  10 t-inv T
 -0.333333  0.000000  0.000000    0.00694444  11 t-inv T
 -0.333333 -0.333333  0.000000    0.00694444  12 t-inv T
  0.000000 -0.333333  0.000000    0.00694444  13 t-inv T
 -0.416667 -0.000000  0.000000    0.00694444  14 t-inv T
 -0.416667 -0.416667  0.000000    0.00694444  15 t-inv T
  0.000000 -0.416667  0.000000    0.00694444  16 t-inv T
 -0.166667 -0.083333  0.000000    0.00694444  20 t-inv T
 -0.083333 -0.166667  0.000000    0.00694444  21 t-inv T
  0.083333 -0.083333  0.000000    0.00694444  22 t-inv T
 -0.250000 -0.083333  0.000000    0.00694444  23 t-inv T
 -0.166667 -0.250000  0.000000    0.00694444  24 t-inv T
  0.083333 -0.166667  0.000000    0.00694444  25 t-inv T
 -0.166667  0.083333  0.000000    0.00694444  26 t-inv T
  0.083333  0.250000  0.000000    0.00694444  27 t-inv T
  0.250000  0.166667  0.000000    0.00694444  28 t-inv T
 -0.333333 -0.083333  0.000000    0.00694444  29 t-inv T
 -0.250000 -0.333333  0.000000    0.00694444  30 t-inv T
  0.083333 -0.250000  0.000000    0.00694444  31 t-inv T
 -0.250000  0.083333  0.000000    0.00694444  32 t-inv T
  0.083333  0.333333  0.000000    0.00694444  33 t-inv T
  0.333333  0.250000  0.000000    0.00694444  34 t-inv T
 -0.416667 -0.083333  0.000000    0.00694444  35 t-inv T
 -0.333333 -0.416667  0.000000    0.00694444  36 t-inv T
  0.083333 -0.333333  0.000000    0.00694444  37 t-inv T
 -0.333333  0.083333  0.000000    0.00694444  38 t-inv T
  0.083333  0.416667  0.000000    0.00694444  39 t-inv T
  0.416667  0.333333  0.000000    0.00694444  40 t-inv T
 -0.500000 -0.083333  0.000000    0.00694444  41 t-inv T
 -0.416667 -0.500000  0.000000    0.00694444  42 t-inv T
  0.083333 -0.416667  0.000000    0.00694444  43 t-inv T
 -0.416667  0.083333  0.000000    0.00694444  44 t-inv T
  0.083333 -0.500000  0.000000    0.00694444  45 t-inv T
 -0.500000  0.416667  0.000000    0.00694444  46 t-inv T
 -0.333333 -0.166667  0.000000    0.00694444  47 t-inv T
 -0.166667 -0.333333  0.000000    0.00694444  48 t-inv T
  0.166667 -0.166667  0.000000    0.00694444  49 t-inv T
 -0.416667 -0.166667  0.000000    0.00694444  50 t-inv T
 -0.250000 -0.416667  0.000000    0.00694444  51 t-inv T
  0.166667 -0.250000  0.000000    0.00694444  52 t-inv T
 -0.250000  0.166667  0.000000    0.00694444  53 t-inv T
  0.166667  0.416667  0.000000    0.00694444  54 t-inv T
  0.416667  0.250000  0.000000    0.00694444  55 t-inv T
 -0.500000 -0.166667  0.000000    0.00694444  56 t-inv T
 -0.333333 -0.500000  0.000000    0.00694444  57 t-inv T
  0.166667 -0.333333  0.000000    0.00694444  58 t-inv T
 -0.333333  0.166667  0.000000    0.00694444  59 t-inv T
  0.166667 -0.500000  0.000000    0.00694444  60 t-inv T
 -0.500000  0.333333  0.000000    0.00694444  61 t-inv T
  0.416667 -0.166667  0.000000    0.00694444  62 t-inv T
 -0.416667  0.416667  0.000000    0.00694444  63 t-inv T
  0.166667 -0.416667  0.000000    0.00694444  64 t-inv T
 -0.500000 -0.250000  0.000000    0.00694444  65 t-inv T
 -0.250000 -0.500000  0.000000    0.00694444  66 t-inv T
  0.250000 -0.250000  0.000000    0.00694444  67 t-inv T
  0.416667 -0.250000  0.000000    0.00694444  68 t-inv T
 -0.333333  0.416667  0.000000    0.00694444  69 t-inv T
  0.250000 -0.333333  0.000000    0.00694444  70 t-inv T
 -0.333333  0.250000  0.000000    0.00694444  71 t-inv T
  0.250000 -0.416667  0.000000    0.00694444  72 t-inv T
 -0.416667  0.333333  0.000000    0.00694444  73 t-inv T
  0.333333 -0.333333  0.000000    0.00694444  74 t-inv T


--------------------------------------------------------------------------------------------------------




 Dimension of arrays:
   k-points           NKPTS =     74   k-points in BZ     NKDIM =    144   number of bands    NBANDS=     12
   number of dos      NEDOS =    301   number of ions     NIONS =      4
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  44800
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX= 116228
   dimension x,y,z NGX =    20 NGY =   20 NGZ =  112
   dimension x,y,z NGXF=    40 NGYF=   40 NGZF=  224
   support grid    NGXF=    80 NGYF=   80 NGZF=  448
   ions per type =               4
   NGX,Y,Z   is equivalent  to a cutoff of  11.64, 11.64, 10.95 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  23.27, 23.27, 21.91 a.u.

 SYSTEM =  Al Lattice Relaxation  HSE06-1/2x vdW-DF
 POSCAR =  Al                                      

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      0    charge: 1-file 2-atom 10-const
   ISPIN  =      2    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      T    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  400.0 eV  29.40 Ry    5.42 a.u.   4.66  4.66 27.72*2*pi/ulx,y,z
   ENINI  =  400.0     initial cutoff
   ENAUG  =  291.1 eV  augmentation charge cutoff
   NELM   =    100;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-04   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000
 Ionic relaxation
   EDIFFG = -.5E-02   stopping-criterion for IOM
   NSW    =    100    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    100    inner block; outer block 
   IBRION =      1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      0    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.187E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  26.98
  Ionic Valenz
   ZVAL   =   3.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =      12.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     1;   SIGMA  =   0.20  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     53    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.21E-06  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.20     timestep for ELM

  volume/ion in A,a.u.               =      30.05       202.80
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.759442  1.435137  7.847184  0.576752
  Thomas-Fermi vector in A             =   1.858237
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    PE    GGA type
   LEXCH   =     8    internal setting for exchange type
   LIBXC   =     F    Libxc                    
   VOSKOWN =     0    Vosko Wilk Nusair interpolation
   EXXOEP  =     0    0=HF, 1=EXX-LHF (local Hartree Fock) 2=EXX OEP
   LHFCALC =     T    Hartree Fock is set to
   LSYMGRAD=     F    symmetrize gradient (conserves proper symmetry)
   PRECFOCK=normal    Normal, Fast or Accurate (Low or Medium for compatibility)
   LRHFCALC=     F    long range Hartree Fock
   LRSCOR  =     F    long range correlation only (use DFT for short range part)
   LTHOMAS =     F    Thomas Fermi screening in HF
   LMODELHF=     F    short range full HF, long range fraction AEXX
   FOCKCORR=     1    mode to apply convergence corrections
   LFOCKACE=     T    use Adeptively-Compressed-Exchange operator
   ENCUT4O =  -1.0   cutoff for four orbital integrals eV
   LMAXFOCK=     4    L truncation for augmentation on plane wave grid
   LMAXFOCKAE=  -1    L truncation for all-electron charge restoration on plane wave grid
   NMAXFOCKAE=   1    number of basis functions for all-electron charge restoration
   LFOCKAEDFT=     F  apply the AE augmentation even for DFT
   NKREDX  =     1    reduce k-point grid by
   NKREDY  =     1    reduce k-point grid by
   NKREDZ  =     1    reduce k-point grid by
   SHIFTRED=     F    shift reduced grid of Gamma
   HFKIDENT=     F    idential grid for each k-point
   ODDONLY =     F    use only odd q-grid points
   EVENONLY=     F    use only even q-grid points
   HFALPHA =   -1.0000 decay constant for conv. correction
   MCALPHA =    0.0000 extent of test-charge in conv. correction in multipole expansion
   AEXX    =    0.5000 exact exchange contribution
   HFSCREEN=    0.2000 screening length (either q_TF or 0.3 A-1)
   HFSCREENC=   0.2000 screening length for correlation (either q_TF or 0.3 A-1)
   HFRCUT  =    0.0000 spherical cutoff for potential kernel
   ALDAX   =    0.5000 LDA exchange part
   AGGAX   =    0.5000 GGA exchange part
   ALDAC   =    1.0000 LDA correlation
   AGGAC   =    0.0000 GGA correlation
   ENCUTFOCK=  -1.0 apply spherical cutoff to Coloumb kernel
   NBANDSGWLOW=     1    first orbital included in HF term
   NBLOCK_FOCK=    64    blocking factor in FOCK_ACC

 vdW DFT:
   LUSE_VDW   =     T    switch on vdW DFT
   Zab_VDW    =******    correlation parameter
   PARAM1     =0.1234
   PARAM2     =1.0000
   PARAM3     =0.0000
   -- rVV10 --
   BPARAM     = 6.3000
   CPARAM     = 0.0093

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
  Optional k-point grid parameters
   LKPOINTS_OPT  =     F    use optional k-point grid
   KPOINTS_OPT_MODE=     1    mode for optional k-point grid
 
 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field



--------------------------------------------------------------------------------------------------------


 quasi-Newton-method for relaxation of ions
   using selective dynamics as specified on POSCAR
   WARNING: If single coordinates had been selected the selection of coordinates
            is made according to the corresponding   d i r e c t   coordinates!
            Don't support selection of single cartesian coordinates -- sorry ...
  !
 charge density and potential will be updated during run
 spin polarized calculation
 Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            6
 reciprocal scheme for non local part
 use partial core corrections
 no Harris-corrections to forces 
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Methfessel and Paxton  Order N= 1 SIGMA  =   0.20


--------------------------------------------------------------------------------------------------------


  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: Automatic Mesh                          
   0.00000000  0.00000000  0.00000000       0.007
   0.02916343 -0.01683752  0.00000000       0.014
   0.02916343  0.01683752  0.00000000       0.014
   0.00000000  0.03367503  0.00000000       0.014
   0.05832686 -0.03367503  0.00000000       0.014
   0.05832686  0.03367503  0.00000000       0.014
   0.00000000  0.06735006  0.00000000       0.014
   0.08749030 -0.05051255  0.00000000       0.014
   0.08749030  0.05051255  0.00000000       0.014
   0.00000000  0.10102509  0.00000000       0.014
   0.11665373 -0.06735006  0.00000000       0.014
   0.11665373  0.06735006  0.00000000       0.014
   0.00000000  0.13470012  0.00000000       0.014
   0.14581716 -0.08418758  0.00000000       0.014
   0.14581716  0.08418758  0.00000000       0.014
   0.00000000  0.16837515  0.00000000       0.014
   0.17498059 -0.10102509  0.00000000       0.007
   0.17498059  0.10102509  0.00000000       0.007
   0.00000000  0.20205018  0.00000000       0.007
   0.05832686  0.00000000  0.00000000       0.014
   0.02916343  0.05051255  0.00000000       0.014
  -0.02916343  0.05051255  0.00000000       0.014
   0.08749030 -0.01683752  0.00000000       0.014
   0.05832686  0.06735006  0.00000000       0.014
  -0.02916343  0.08418758  0.00000000       0.014
   0.05832686 -0.06735006  0.00000000       0.014
  -0.02916343 -0.08418758  0.00000000       0.014
  -0.08749030 -0.01683752  0.00000000       0.014
   0.11665373 -0.03367503  0.00000000       0.014
   0.08749030  0.08418758  0.00000000       0.014
  -0.02916343  0.11786261  0.00000000       0.014
   0.08749030 -0.08418758  0.00000000       0.014
  -0.02916343 -0.11786261  0.00000000       0.014
  -0.11665373 -0.03367503  0.00000000       0.014
   0.14581716 -0.05051255  0.00000000       0.014
   0.11665373  0.10102509  0.00000000       0.014
  -0.02916343  0.15153764  0.00000000       0.014
   0.11665373 -0.10102509  0.00000000       0.014
  -0.02916343 -0.15153764  0.00000000       0.014
  -0.14581716 -0.05051255  0.00000000       0.014
   0.17498059 -0.06735006  0.00000000       0.014
   0.14581716  0.11786261  0.00000000       0.014
  -0.02916343  0.18521267  0.00000000       0.014
   0.14581716 -0.11786261  0.00000000       0.014
  -0.02916343  0.21888770  0.00000000       0.014
   0.17498059 -0.26940024  0.00000000       0.014
   0.11665373 -0.00000000  0.00000000       0.014
   0.05832686  0.10102509  0.00000000       0.014
  -0.05832686  0.10102509  0.00000000       0.014
   0.14581716 -0.01683752  0.00000000       0.014
   0.08749030  0.11786261  0.00000000       0.014
  -0.05832686  0.13470012  0.00000000       0.014
   0.08749030 -0.11786261  0.00000000       0.014
  -0.05832686 -0.13470012  0.00000000       0.014
  -0.14581716 -0.01683752  0.00000000       0.014
   0.17498059 -0.03367503  0.00000000       0.014
   0.11665373  0.13470012  0.00000000       0.014
  -0.05832686  0.16837515  0.00000000       0.014
   0.11665373 -0.13470012  0.00000000       0.014
  -0.05832686  0.23572521  0.00000000       0.014
   0.17498059 -0.23572521  0.00000000       0.014
  -0.14581716  0.15153764  0.00000000       0.014
   0.14581716 -0.25256273  0.00000000       0.014
  -0.05832686  0.20205018  0.00000000       0.014
   0.17498059  0.00000000  0.00000000       0.014
   0.08749030  0.15153764  0.00000000       0.014
  -0.08749030  0.15153764  0.00000000       0.014
  -0.14581716  0.18521267  0.00000000       0.014
   0.11665373 -0.23572521  0.00000000       0.014
  -0.08749030  0.18521267  0.00000000       0.014
   0.11665373 -0.16837515  0.00000000       0.014
  -0.08749030  0.21888770  0.00000000       0.014
   0.14581716 -0.21888770  0.00000000       0.014
  -0.11665373  0.20205018  0.00000000       0.014
 
 k-points in reciprocal lattice and weights: Automatic Mesh                          
   0.00000000  0.00000000  0.00000000       0.007
   0.08333333 -0.00000000  0.00000000       0.014
   0.08333333  0.08333333  0.00000000       0.014
   0.00000000  0.08333333  0.00000000       0.014
   0.16666667  0.00000000  0.00000000       0.014
   0.16666667  0.16666667  0.00000000       0.014
   0.00000000  0.16666667  0.00000000       0.014
   0.25000000  0.00000000  0.00000000       0.014
   0.25000000  0.25000000  0.00000000       0.014
   0.00000000  0.25000000  0.00000000       0.014
   0.33333333 -0.00000000  0.00000000       0.014
   0.33333333  0.33333333  0.00000000       0.014
   0.00000000  0.33333333  0.00000000       0.014
   0.41666667  0.00000000  0.00000000       0.014
   0.41666667  0.41666667  0.00000000       0.014
   0.00000000  0.41666667  0.00000000       0.014
   0.50000000  0.00000000  0.00000000       0.007
   0.50000000  0.50000000  0.00000000       0.007
   0.00000000  0.50000000  0.00000000       0.007
   0.16666667  0.08333333  0.00000000       0.014
   0.08333333  0.16666667  0.00000000       0.014
  -0.08333333  0.08333333  0.00000000       0.014
   0.25000000  0.08333333  0.00000000       0.014
   0.16666667  0.25000000  0.00000000       0.014
  -0.08333333  0.16666667  0.00000000       0.014
   0.16666667 -0.08333333  0.00000000       0.014
  -0.08333333 -0.25000000  0.00000000       0.014
  -0.25000000 -0.16666667  0.00000000       0.014
   0.33333333  0.08333333  0.00000000       0.014
   0.25000000  0.33333333  0.00000000       0.014
  -0.08333333  0.25000000  0.00000000       0.014
   0.25000000 -0.08333333  0.00000000       0.014
  -0.08333333 -0.33333333  0.00000000       0.014
  -0.33333333 -0.25000000  0.00000000       0.014
   0.41666667  0.08333333  0.00000000       0.014
   0.33333333  0.41666667  0.00000000       0.014
  -0.08333333  0.33333333  0.00000000       0.014
   0.33333333 -0.08333333  0.00000000       0.014
  -0.08333333 -0.41666667  0.00000000       0.014
  -0.41666667 -0.33333333  0.00000000       0.014
   0.50000000  0.08333333  0.00000000       0.014
   0.41666667  0.50000000  0.00000000       0.014
  -0.08333333  0.41666667  0.00000000       0.014
   0.41666667 -0.08333333  0.00000000       0.014
  -0.08333333  0.50000000  0.00000000       0.014
   0.50000000 -0.41666667  0.00000000       0.014
   0.33333333  0.16666667  0.00000000       0.014
   0.16666667  0.33333333  0.00000000       0.014
  -0.16666667  0.16666667  0.00000000       0.014
   0.41666667  0.16666667  0.00000000       0.014
   0.25000000  0.41666667  0.00000000       0.014
  -0.16666667  0.25000000  0.00000000       0.014
   0.25000000 -0.16666667  0.00000000       0.014
  -0.16666667 -0.41666667  0.00000000       0.014
  -0.41666667 -0.25000000  0.00000000       0.014
   0.50000000  0.16666667  0.00000000       0.014
   0.33333333  0.50000000  0.00000000       0.014
  -0.16666667  0.33333333  0.00000000       0.014
   0.33333333 -0.16666667  0.00000000       0.014
  -0.16666667  0.50000000  0.00000000       0.014
   0.50000000 -0.33333333  0.00000000       0.014
  -0.41666667  0.16666667  0.00000000       0.014
   0.41666667 -0.41666667  0.00000000       0.014
  -0.16666667  0.41666667  0.00000000       0.014
   0.50000000  0.25000000  0.00000000       0.014
   0.25000000  0.50000000  0.00000000       0.014
  -0.25000000  0.25000000  0.00000000       0.014
  -0.41666667  0.25000000  0.00000000       0.014
   0.33333333 -0.41666667  0.00000000       0.014
  -0.25000000  0.33333333  0.00000000       0.014
   0.33333333 -0.25000000  0.00000000       0.014
  -0.25000000  0.41666667  0.00000000       0.014
   0.41666667 -0.33333333  0.00000000       0.014
  -0.33333333  0.33333333  0.00000000       0.014
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.00000000
   0.33333333  0.33333333  0.13724704
   0.66666667  0.66666667  0.27449408
   0.00000000  0.00000000  0.41174112
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
   1.42872988  0.82487758  2.33310613
   2.85745977  1.64975517  4.66621226
   0.00000000  0.00000000  6.99931839
 


--------------------------------------------------------------------------------------------------------


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:    2203
 k-point   2 :   0.0833-0.0000 0.0000  plane waves:    2198
 k-point   3 :   0.0833 0.0833 0.0000  plane waves:    2198
 k-point   4 :   0.0000 0.0833 0.0000  plane waves:    2198
 k-point   5 :   0.1667 0.0000 0.0000  plane waves:    2192
 k-point   6 :   0.1667 0.1667 0.0000  plane waves:    2192
 k-point   7 :   0.0000 0.1667 0.0000  plane waves:    2192
 k-point   8 :   0.2500 0.0000 0.0000  plane waves:    2200
 k-point   9 :   0.2500 0.2500 0.0000  plane waves:    2200
 k-point  10 :   0.0000 0.2500 0.0000  plane waves:    2200
 k-point  11 :   0.3333-0.0000 0.0000  plane waves:    2192
 k-point  12 :   0.3333 0.3333 0.0000  plane waves:    2192
 k-point  13 :   0.0000 0.3333 0.0000  plane waves:    2192
 k-point  14 :   0.4167 0.0000 0.0000  plane waves:    2184
 k-point  15 :   0.4167 0.4167 0.0000  plane waves:    2184
 k-point  16 :   0.0000 0.4167 0.0000  plane waves:    2184
 k-point  17 :   0.5000 0.0000 0.0000  plane waves:    2188
 k-point  18 :   0.5000 0.5000 0.0000  plane waves:    2188
 k-point  19 :   0.0000 0.5000 0.0000  plane waves:    2188
 k-point  20 :   0.1667 0.0833 0.0000  plane waves:    2197
 k-point  21 :   0.0833 0.1667 0.0000  plane waves:    2197
 k-point  22 :  -0.0833 0.0833 0.0000  plane waves:    2197
 k-point  23 :   0.2500 0.0833 0.0000  plane waves:    2196
 k-point  24 :   0.1667 0.2500 0.0000  plane waves:    2196
 k-point  25 :  -0.0833 0.1667 0.0000  plane waves:    2196
 k-point  26 :   0.1667-0.0833 0.0000  plane waves:    2196
 k-point  27 :  -0.0833-0.2500 0.0000  plane waves:    2196
 k-point  28 :  -0.2500-0.1667 0.0000  plane waves:    2196
 k-point  29 :   0.3333 0.0833 0.0000  plane waves:    2186
 k-point  30 :   0.2500 0.3333 0.0000  plane waves:    2186
 k-point  31 :  -0.0833 0.2500 0.0000  plane waves:    2186
 k-point  32 :   0.2500-0.0833 0.0000  plane waves:    2186
 k-point  33 :  -0.0833-0.3333 0.0000  plane waves:    2186
 k-point  34 :  -0.3333-0.2500 0.0000  plane waves:    2186
 k-point  35 :   0.4167 0.0833 0.0000  plane waves:    2188
 k-point  36 :   0.3333 0.4167 0.0000  plane waves:    2188
 k-point  37 :  -0.0833 0.3333 0.0000  plane waves:    2188
 k-point  38 :   0.3333-0.0833 0.0000  plane waves:    2188
 k-point  39 :  -0.0833-0.4167 0.0000  plane waves:    2188
 k-point  40 :  -0.4167-0.3333 0.0000  plane waves:    2188
 k-point  41 :   0.5000 0.0833 0.0000  plane waves:    2175
 k-point  42 :   0.4167 0.5000 0.0000  plane waves:    2175
 k-point  43 :  -0.0833 0.4167 0.0000  plane waves:    2175
 k-point  44 :   0.4167-0.0833 0.0000  plane waves:    2175
 k-point  45 :  -0.0833 0.5000 0.0000  plane waves:    2175
 k-point  46 :   0.5000-0.4167 0.0000  plane waves:    2175
 k-point  47 :   0.3333 0.1667 0.0000  plane waves:    2187
 k-point  48 :   0.1667 0.3333 0.0000  plane waves:    2187
 k-point  49 :  -0.1667 0.1667 0.0000  plane waves:    2187
 k-point  50 :   0.4167 0.1667 0.0000  plane waves:    2188
 k-point  51 :   0.2500 0.4167 0.0000  plane waves:    2188
 k-point  52 :  -0.1667 0.2500 0.0000  plane waves:    2188
 k-point  53 :   0.2500-0.1667 0.0000  plane waves:    2188
 k-point  54 :  -0.1667-0.4167 0.0000  plane waves:    2188
 k-point  55 :  -0.4167-0.2500 0.0000  plane waves:    2188
 k-point  56 :   0.5000 0.1667 0.0000  plane waves:    2179
 k-point  57 :   0.3333 0.5000 0.0000  plane waves:    2179
 k-point  58 :  -0.1667 0.3333 0.0000  plane waves:    2179
 k-point  59 :   0.3333-0.1667 0.0000  plane waves:    2179
 k-point  60 :  -0.1667 0.5000 0.0000  plane waves:    2179
 k-point  61 :   0.5000-0.3333 0.0000  plane waves:    2179
 k-point  62 :  -0.4167 0.1667 0.0000  plane waves:    2160
 k-point  63 :   0.4167-0.4167 0.0000  plane waves:    2160
 k-point  64 :  -0.1667 0.4167 0.0000  plane waves:    2160
 k-point  65 :   0.5000 0.2500 0.0000  plane waves:    2187
 k-point  66 :   0.2500 0.5000 0.0000  plane waves:    2187
 k-point  67 :  -0.2500 0.2500 0.0000  plane waves:    2187
 k-point  68 :  -0.4167 0.2500 0.0000  plane waves:    2160
 k-point  69 :   0.3333-0.4167 0.0000  plane waves:    2160
 k-point  70 :  -0.2500 0.3333 0.0000  plane waves:    2160
 k-point  71 :   0.3333-0.2500 0.0000  plane waves:    2160
 k-point  72 :  -0.2500 0.4167 0.0000  plane waves:    2160
 k-point  73 :   0.4167-0.3333 0.0000  plane waves:    2160
 k-point  74 :  -0.3333 0.3333 0.0000  plane waves:    2118

 maximum and minimum number of plane-waves per node :       572      502

 maximum number of plane-waves:      2203
 maximum index in each direction: 
   IXMAX=    5   IYMAX=    5   IZMAX=   27
   IXMIN=   -5   IYMIN=   -5   IZMIN=  -27


 parallel 3D FFT for wavefunctions:
    minimum data exchange during FFTs selected (reduces bandwidth)
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


 FFT grid for exact exchange (Hartree Fock) 
  NGX = 14; NGY = 14; NGZ = 84

 
 Radii for the augmentation spheres in the non-local exchange
 for species   1 augmentation radius   1.301 (default was   1.041)
       energy cutoff for augmentation   1600.0

 real space projection operators:
  total allocation   :        356.20 KBytes
  max/ min on nodes  :        105.75         72.14

 Maximum index for augmentation-charges in exchange          392
  SETUP_FOCK is finished

 total amount of memory used by VASP MPI-rank0    52345. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       2784. kBytes
   fftplans  :       3956. kBytes
   grid      :       2848. kBytes
   one-center:          6. kBytes
   HF        :          4. kBytes
   nonlr-proj:        216. kBytes
   wavefun   :      12531. kBytes
 
     INWAV:  cpu time      0.3664: real time      0.3688
 Broyden mixing: mesh for mixing (old mesh)
   NGX =  9   NGY =  9   NGZ = 55
  (NGX  = 40   NGY  = 40   NGZ  =224)
  gives a total of   4455 points

 charge density for first step will be calculated from the start-wavefunctions


--------------------------------------------------------------------------------------------------------


 Maximum index for augmentation-charges         7130 (set IRDMAX)


--------------------------------------------------------------------------------------------------------


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.359
 Maximum number of real-space cells 5x 5x 1
 Maximum number of reciprocal cells 2x 2x 8

    FEWALD:  cpu time      0.0020: real time      0.0020


--------------------------------------- Iteration      1(   1)  ---------------------------------------


vdW kernel read from vdw_kernel.bindat
  0.0000  0.2424  0.5071  0.7962  1.1119  1.4567  1.8333  2.2446  2.6937  3.1842
  3.7199  4.3049  4.9438  5.6415  6.4036  7.2358  8.1446  9.1372 10.2212 11.4050
 12.6979 14.1099 15.6519 17.3360 19.1751 21.1837 23.3773 25.7729 28.3892 31.2465
 34.3669 37.7748 41.4965 45.5611 50.0000
 
    POTLOK:  cpu time      1.1797: real time      1.1882
    SETDIJ:  cpu time      1.2390: real time      1.2452
    TRIAL :  cpu time    322.7237: real time    325.4694
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2006: real time      0.2023
    --------------------------------------------
      LOOP:  cpu time    325.3481: real time    328.1581

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1014407E+02  (-0.1239866E+00)
 number of electron      12.0000000 magnetization      -0.0000024
 augmentation part       -0.1682134 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.13887908
  -exchange      EXHF   =        26.45466808
  -V(xc)+E(xc)   XCENC  =       -66.97108078
  PAW double counting   =       339.38369825     -258.63392757
  entropy T*S    EENTRO =         0.00114870
  eigenvalues    EBANDS =       -33.75083545
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.14407214 eV

  energy without entropy =      -10.14522083  energy(sigma->0) =      -10.14445504
  exchange ACFDT corr.  =        -0.00266520  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6438: real time      0.6495
    SETDIJ:  cpu time      1.2230: real time      1.2285
    TRIAL :  cpu time    319.9415: real time    322.5965
    CORREC:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.2020: real time      0.2038
    --------------------------------------------
      LOOP:  cpu time    322.0148: real time    324.6826

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1151422E+00  (-0.1564194E+00)
 number of electron      12.0000000 magnetization      -0.0000026
 augmentation part       -0.1459146 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.75950550
  -exchange      EXHF   =        26.45698127
  -V(xc)+E(xc)   XCENC  =       -66.95138828
  PAW double counting   =       497.76449111     -416.99935980
  entropy T*S    EENTRO =         0.00111417
  eigenvalues    EBANDS =       -34.28282456
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.25921433 eV

  energy without entropy =      -10.26032849  energy(sigma->0) =      -10.25958572
  exchange ACFDT corr.  =        -0.00255539  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6441: real time      0.6499
    SETDIJ:  cpu time      1.2315: real time      1.2371
    TRIAL :  cpu time    320.1157: real time    322.7920
    CORREC:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.2016: real time      0.2034
    --------------------------------------------
      LOOP:  cpu time    322.1968: real time    324.8863

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1402757E+00  (-0.1403259E+00)
 number of electron      12.0000000 magnetization      -0.0000019
 augmentation part       -0.1228240 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.40654473
  -exchange      EXHF   =        26.46299138
  -V(xc)+E(xc)   XCENC  =       -66.92470377
  PAW double counting   =       972.62621400     -891.84184946
  entropy T*S    EENTRO =         0.00084418
  eigenvalues    EBANDS =       -34.82795436
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.39949002 eV

  energy without entropy =      -10.40033420  energy(sigma->0) =      -10.39977141
  exchange ACFDT corr.  =        -0.00269053  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6444: real time      0.6501
    SETDIJ:  cpu time      1.2273: real time      1.2329
    TRIAL :  cpu time    319.8882: real time    322.5554
    CORREC:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.2012: real time      0.2034
    --------------------------------------------
      LOOP:  cpu time    321.9652: real time    324.6460

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1253341E+00  (-0.1162312E+00)
 number of electron      12.0000000 magnetization      -0.0000009
 augmentation part       -0.1017507 magnetization      -0.0000014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.30463077
  -exchange      EXHF   =        26.47315207
  -V(xc)+E(xc)   XCENC  =       -66.90015127
  PAW double counting   =      2088.02502199    -2007.22525317
  entropy T*S    EENTRO =         0.00042601
  eigenvalues    EBANDS =       -35.10504995
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.52482415 eV

  energy without entropy =      -10.52525016  energy(sigma->0) =      -10.52496616
  exchange ACFDT corr.  =        -0.00274880  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6443: real time      0.6499
    SETDIJ:  cpu time      1.2305: real time      1.2360
    TRIAL :  cpu time    319.7634: real time    322.4231
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2011: real time      0.2029
    --------------------------------------------
      LOOP:  cpu time    321.8430: real time    324.5155

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1051405E+00  (-0.9648819E-01)
 number of electron      12.0000000 magnetization      -0.0000004
 augmentation part       -0.0834668 magnetization      -0.0000016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.43291480
  -exchange      EXHF   =        26.48494907
  -V(xc)+E(xc)   XCENC  =       -66.88323737
  PAW double counting   =      4229.53845297    -4148.73102528
  entropy T*S    EENTRO =        -0.00000366
  eigenvalues    EBANDS =       -35.11785806
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.62996470 eV

  energy without entropy =      -10.62996104  energy(sigma->0) =      -10.62996348
  exchange ACFDT corr.  =        -0.00286613  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6447: real time      0.6504
    SETDIJ:  cpu time      1.2223: real time      1.2274
    TRIAL :  cpu time    319.3021: real time    321.9925
    CORREC:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.2007: real time      0.2024
    --------------------------------------------
      LOOP:  cpu time    321.3736: real time    324.0766

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8785516E-01  (-0.7870616E-01)
 number of electron      12.0000000 magnetization      -0.0000011
 augmentation part       -0.0676294 magnetization      -0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.64266152
  -exchange      EXHF   =        26.49440536
  -V(xc)+E(xc)   XCENC  =       -66.87552736
  PAW double counting   =      7723.46280288    -7642.65553346
  entropy T*S    EENTRO =        -0.00036892
  eigenvalues    EBANDS =       -35.01254485
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.71781986 eV

  energy without entropy =      -10.71745094  energy(sigma->0) =      -10.71769689
  exchange ACFDT corr.  =        -0.00297605  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6437: real time      0.6498
    SETDIJ:  cpu time      1.2230: real time      1.2285
    TRIAL :  cpu time    319.5914: real time    322.2452
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2010: real time      0.2027
    --------------------------------------------
      LOOP:  cpu time    321.6627: real time    324.3297

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7115203E-01  (-0.6084552E-01)
 number of electron      12.0000000 magnetization      -0.0000034
 augmentation part       -0.0535932 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.80349490
  -exchange      EXHF   =        26.49894110
  -V(xc)+E(xc)   XCENC  =       -66.87524288
  PAW double counting   =     12797.06951153   -12716.26804450
  entropy T*S    EENTRO =        -0.00065808
  eigenvalues    EBANDS =       -34.92151609
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.78897189 eV

  energy without entropy =      -10.78831381  energy(sigma->0) =      -10.78875253
  exchange ACFDT corr.  =        -0.00305777  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6452: real time      0.6509
    SETDIJ:  cpu time      1.2240: real time      1.2295
    TRIAL :  cpu time    320.0539: real time    322.7438
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2013: real time      0.2030
    --------------------------------------------
      LOOP:  cpu time    322.1283: real time    324.8311

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5424480E-01  (-0.4412752E-01)
 number of electron      12.0000000 magnetization      -0.0000071
 augmentation part       -0.0409471 magnetization       0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.86660743
  -exchange      EXHF   =        26.49882959
  -V(xc)+E(xc)   XCENC  =       -66.87875941
  PAW double counting   =     19595.72044238   -19514.92689915
  entropy T*S    EENTRO =        -0.00088933
  eigenvalues    EBANDS =       -34.90080733
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.84321669 eV

  energy without entropy =      -10.84232736  energy(sigma->0) =      -10.84292025
  exchange ACFDT corr.  =        -0.00311557  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   9)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6495
    SETDIJ:  cpu time      1.2307: real time      1.2363
    TRIAL :  cpu time    319.8356: real time    322.5326
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2015: real time      0.2031
    --------------------------------------------
      LOOP:  cpu time    321.9148: real time    324.6252

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3874338E-01  (-0.2990902E-01)
 number of electron      12.0000000 magnetization      -0.0000118
 augmentation part       -0.0297652 magnetization       0.0000014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.85994405
  -exchange      EXHF   =        26.49652943
  -V(xc)+E(xc)   XCENC  =       -66.88254937
  PAW double counting   =     28136.51459897   -28055.72844266
  entropy T*S    EENTRO =        -0.00108188
  eigenvalues    EBANDS =       -34.93250581
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.88196007 eV

  energy without entropy =      -10.88087820  energy(sigma->0) =      -10.88159945
  exchange ACFDT corr.  =        -0.00316049  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  10)  ---------------------------------------


    POTLOK:  cpu time      0.6444: real time      0.6500
    SETDIJ:  cpu time      1.2335: real time      1.2390
    TRIAL :  cpu time    319.5191: real time    322.2244
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2008: real time      0.2025
    --------------------------------------------
      LOOP:  cpu time    321.6014: real time    324.3196

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2582476E-01  (-0.1860056E-01)
 number of electron      12.0000000 magnetization      -0.0000165
 augmentation part       -0.0204561 magnetization       0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.84615684
  -exchange      EXHF   =        26.49467702
  -V(xc)+E(xc)   XCENC  =       -66.88461809
  PAW double counting   =     38085.91611075   -38005.13549187
  entropy T*S    EENTRO =        -0.00124922
  eigenvalues    EBANDS =       -34.96246668
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.90778483 eV

  energy without entropy =      -10.90653562  energy(sigma->0) =      -10.90736843
  exchange ACFDT corr.  =        -0.00320072  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  11)  ---------------------------------------


    POTLOK:  cpu time      0.6438: real time      0.6493
    SETDIJ:  cpu time      1.2215: real time      1.2273
    TRIAL :  cpu time    320.3389: real time    323.0527
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2000: real time      0.2017
    --------------------------------------------
      LOOP:  cpu time    322.4078: real time    325.1347

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1572951E-01  (-0.1042888E-01)
 number of electron      12.0000000 magnetization      -0.0000209
 augmentation part       -0.0132864 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.86296243
  -exchange      EXHF   =        26.49424754
  -V(xc)+E(xc)   XCENC  =       -66.88503445
  PAW double counting   =     48568.57020716   -48487.79336705
  entropy T*S    EENTRO =        -0.00139640
  eigenvalues    EBANDS =       -34.95659864
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92351434 eV

  energy without entropy =      -10.92211794  energy(sigma->0) =      -10.92304888
  exchange ACFDT corr.  =        -0.00324092  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  12)  ---------------------------------------


    POTLOK:  cpu time      0.6438: real time      0.6494
    SETDIJ:  cpu time      1.2205: real time      1.2263
    TRIAL :  cpu time    320.1139: real time    322.7957
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2002: real time      0.2026
    --------------------------------------------
      LOOP:  cpu time    322.1822: real time    324.8778

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8599085E-02  (-0.5238935E-02)
 number of electron      12.0000000 magnetization      -0.0000247
 augmentation part       -0.0081742 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.89860686
  -exchange      EXHF   =        26.49460269
  -V(xc)+E(xc)   XCENC  =       -66.88492003
  PAW double counting   =     58444.33999908   -58363.56594747
  entropy T*S    EENTRO =        -0.00152337
  eigenvalues    EBANDS =       -34.92708720
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93211343 eV

  energy without entropy =      -10.93059005  energy(sigma->0) =      -10.93160564
  exchange ACFDT corr.  =        -0.00328144  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  13)  ---------------------------------------


    POTLOK:  cpu time      0.6440: real time      0.6495
    SETDIJ:  cpu time      1.2273: real time      1.2328
    TRIAL :  cpu time    320.6529: real time    323.3255
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2001: real time      0.2019
    --------------------------------------------
      LOOP:  cpu time    322.7279: real time    325.4134

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4192953E-02  (-0.2347000E-02)
 number of electron      12.0000000 magnetization      -0.0000281
 augmentation part       -0.0047805 magnetization      -0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.92602928
  -exchange      EXHF   =        26.49490333
  -V(xc)+E(xc)   XCENC  =       -66.88514404
  PAW double counting   =     66787.70787829   -66706.93629818
  entropy T*S    EENTRO =        -0.00163030
  eigenvalues    EBANDS =       -34.90133588
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93630638 eV

  energy without entropy =      -10.93467608  energy(sigma->0) =      -10.93576295
  exchange ACFDT corr.  =        -0.00332001  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  14)  ---------------------------------------


    POTLOK:  cpu time      0.6425: real time      0.6484
    SETDIJ:  cpu time      1.2214: real time      1.2269
    TRIAL :  cpu time    322.2956: real time    324.9795
    CORREC:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.2013: real time      0.2030
    --------------------------------------------
      LOOP:  cpu time    324.3639: real time    327.0611

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1807896E-02  (-0.9279583E-03)
 number of electron      12.0000000 magnetization      -0.0000308
 augmentation part       -0.0026816 magnetization      -0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.93534582
  -exchange      EXHF   =        26.49490723
  -V(xc)+E(xc)   XCENC  =       -66.88580840
  PAW double counting   =     73141.15024293   -73060.38071424
  entropy T*S    EENTRO =        -0.00171968
  eigenvalues    EBANDS =       -34.89100843
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93811428 eV

  energy without entropy =      -10.93639460  energy(sigma->0) =      -10.93754105
  exchange ACFDT corr.  =        -0.00335477  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  15)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6489
    SETDIJ:  cpu time      1.2299: real time      1.2357
    TRIAL :  cpu time    320.0649: real time    322.7255
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2007: real time      0.2024
    --------------------------------------------
      LOOP:  cpu time    322.1423: real time    324.8161

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6808880E-03  (-0.3352108E-03)
 number of electron      12.0000000 magnetization      -0.0000331
 augmentation part       -0.0014930 magnetization      -0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.93487717
  -exchange      EXHF   =        26.49482358
  -V(xc)+E(xc)   XCENC  =       -66.88654591
  PAW double counting   =     77489.51422280   -77408.74641497
  entropy T*S    EENTRO =        -0.00179490
  eigenvalues    EBANDS =       -34.88952656
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93879516 eV

  energy without entropy =      -10.93700027  energy(sigma->0) =      -10.93819687
  exchange ACFDT corr.  =        -0.00338559  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  16)  ---------------------------------------


    POTLOK:  cpu time      0.6441: real time      0.6497
    SETDIJ:  cpu time      1.2357: real time      1.2417
    TRIAL :  cpu time    319.6505: real time    322.2802
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2008: real time      0.2025
    --------------------------------------------
      LOOP:  cpu time    321.7347: real time    324.3778

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2374651E-03  (-0.1339537E-03)
 number of electron      12.0000000 magnetization      -0.0000349
 augmentation part       -0.0009031 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.93534461
  -exchange      EXHF   =        26.49487306
  -V(xc)+E(xc)   XCENC  =       -66.88705067
  PAW double counting   =     80118.85172921   -80038.08502053
  entropy T*S    EENTRO =        -0.00185842
  eigenvalues    EBANDS =       -34.88766696
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93903263 eV

  energy without entropy =      -10.93717421  energy(sigma->0) =      -10.93841316
  exchange ACFDT corr.  =        -0.00341323  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  17)  ---------------------------------------


    POTLOK:  cpu time      0.6447: real time      0.6504
    SETDIJ:  cpu time      1.2317: real time      1.2372
    TRIAL :  cpu time    321.4367: real time    324.0884
    CORREC:  cpu time      0.0031: real time      0.0032
    CHARGE:  cpu time      0.2009: real time      0.2026
    --------------------------------------------
      LOOP:  cpu time    323.5178: real time    326.1824

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9864211E-04  (-0.7485803E-04)
 number of electron      12.0000000 magnetization      -0.0000363
 augmentation part       -0.0006808 magnetization      -0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.93974655
  -exchange      EXHF   =        26.49506780
  -V(xc)+E(xc)   XCENC  =       -66.88729211
  PAW double counting   =     81482.34504641   -81401.57893991
  entropy T*S    EENTRO =        -0.00191165
  eigenvalues    EBANDS =       -34.88265124
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93913127 eV

  energy without entropy =      -10.93721963  energy(sigma->0) =      -10.93849406
  exchange ACFDT corr.  =        -0.00343709  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  18)  ---------------------------------------


    POTLOK:  cpu time      0.6442: real time      0.6498
    SETDIJ:  cpu time      1.2275: real time      1.2329
    TRIAL :  cpu time    320.2667: real time    322.9245
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2006: real time      0.2024
    --------------------------------------------
      LOOP:  cpu time    322.3426: real time    325.0132

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6155686E-04  (-0.5407308E-04)
 number of electron      12.0000000 magnetization      -0.0000372
 augmentation part       -0.0006627 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.94508021
  -exchange      EXHF   =        26.49532283
  -V(xc)+E(xc)   XCENC  =       -66.88737809
  PAW double counting   =     82029.75833627   -81948.99247512
  entropy T*S    EENTRO =        -0.00195572
  eigenvalues    EBANDS =       -34.87724962
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93919283 eV

  energy without entropy =      -10.93723711  energy(sigma->0) =      -10.93854092
  exchange ACFDT corr.  =        -0.00345931  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  19)  ---------------------------------------


    POTLOK:  cpu time      0.6442: real time      0.6497
    SETDIJ:  cpu time      1.2233: real time      1.2289
    TRIAL :  cpu time    319.9231: real time    322.5538
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2004: real time      0.2021
    --------------------------------------------
      LOOP:  cpu time    321.9945: real time    324.6382

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4780223E-04  (-0.4046342E-04)
 number of electron      12.0000000 magnetization      -0.0000378
 augmentation part       -0.0007415 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.94875651
  -exchange      EXHF   =        26.49557241
  -V(xc)+E(xc)   XCENC  =       -66.88740521
  PAW double counting   =     82117.64993366   -82036.88417399
  entropy T*S    EENTRO =        -0.00199205
  eigenvalues    EBANDS =       -34.87369801
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93924063 eV

  energy without entropy =      -10.93724858  energy(sigma->0) =      -10.93857661
  exchange ACFDT corr.  =        -0.00347858  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  20)  ---------------------------------------


    POTLOK:  cpu time      0.6437: real time      0.6493
    SETDIJ:  cpu time      1.2242: real time      1.2298
    TRIAL :  cpu time    319.7496: real time    322.3990
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2010: real time      0.2027
    --------------------------------------------
      LOOP:  cpu time    321.8225: real time    324.4848

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3679076E-04  (-0.2878553E-04)
 number of electron      12.0000000 magnetization      -0.0000382
 augmentation part       -0.0008538 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.95082221
  -exchange      EXHF   =        26.49579085
  -V(xc)+E(xc)   XCENC  =       -66.88741871
  PAW double counting   =     81985.61323406   -81904.84750626
  entropy T*S    EENTRO =        -0.00202208
  eigenvalues    EBANDS =       -34.87180586
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93927742 eV

  energy without entropy =      -10.93725535  energy(sigma->0) =      -10.93860340
  exchange ACFDT corr.  =        -0.00349513  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  21)  ---------------------------------------


    POTLOK:  cpu time      0.6440: real time      0.6496
    SETDIJ:  cpu time      1.2284: real time      1.2341
    TRIAL :  cpu time    320.2235: real time    322.8847
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2010: real time      0.2027
    --------------------------------------------
      LOOP:  cpu time    322.3005: real time    324.9747

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2647133E-04  (-0.1928924E-04)
 number of electron      12.0000000 magnetization      -0.0000383
 augmentation part       -0.0009648 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.95250781
  -exchange      EXHF   =        26.49597859
  -V(xc)+E(xc)   XCENC  =       -66.88742736
  PAW double counting   =     81774.47644647   -81693.71072475
  entropy T*S    EENTRO =        -0.00204697
  eigenvalues    EBANDS =       -34.87028971
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93930389 eV

  energy without entropy =      -10.93725692  energy(sigma->0) =      -10.93862157
  exchange ACFDT corr.  =        -0.00350937  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  22)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6490
    SETDIJ:  cpu time      1.2298: real time      1.2357
    TRIAL :  cpu time    319.7414: real time    322.3790
    CORREC:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.2006: real time      0.2024
    --------------------------------------------
      LOOP:  cpu time    321.8193: real time    324.4700

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1790735E-04  (-0.1234925E-04)
 number of electron      12.0000000 magnetization      -0.0000383
 augmentation part       -0.0010581 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.95446823
  -exchange      EXHF   =        26.49614165
  -V(xc)+E(xc)   XCENC  =       -66.88742826
  PAW double counting   =     81560.05942324   -81479.29361999
  entropy T*S    EENTRO =        -0.00206760
  eigenvalues    EBANDS =       -34.86856600
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93932180 eV

  energy without entropy =      -10.93725420  energy(sigma->0) =      -10.93863260
  exchange ACFDT corr.  =        -0.00352166  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  23)  ---------------------------------------


    POTLOK:  cpu time      0.6442: real time      0.6498
    SETDIJ:  cpu time      1.2301: real time      1.2355
    TRIAL :  cpu time    319.3562: real time    322.0009
    CORREC:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.2017: real time      0.2034
    --------------------------------------------
      LOOP:  cpu time    321.4360: real time    324.0934

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1163983E-04  (-0.7808838E-05)
 number of electron      12.0000000 magnetization      -0.0000381
 augmentation part       -0.0011296 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.95654808
  -exchange      EXHF   =        26.49628344
  -V(xc)+E(xc)   XCENC  =       -66.88742109
  PAW double counting   =     81378.70421895   -81297.93843042
  entropy T*S    EENTRO =        -0.00208464
  eigenvalues    EBANDS =       -34.86661141
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93933344 eV

  energy without entropy =      -10.93724880  energy(sigma->0) =      -10.93863856
  exchange ACFDT corr.  =        -0.00353222  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  24)  ---------------------------------------


    POTLOK:  cpu time      0.6439: real time      0.6495
    SETDIJ:  cpu time      1.2288: real time      1.2343
    TRIAL :  cpu time    319.8226: real time    322.4528
    CORREC:  cpu time      0.0031: real time      0.0031
    EDDIAG:  cpu time    319.9520: real time    322.5614
    CHARGE:  cpu time      0.2008: real time      0.2026
    --------------------------------------------
      LOOP:  cpu time    641.8518: real time    647.1044

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7498791E-05  (-0.5060840E-05)
 number of electron      12.0000000 magnetization      -0.0000379
 augmentation part       -0.0011808 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.95838089
  -exchange      EXHF   =        26.49651001
  -V(xc)+E(xc)   XCENC  =       -66.88740917
  PAW double counting   =     81241.41348726   -81160.64765037
  entropy T*S    EENTRO =        -0.00209870
  eigenvalues    EBANDS =       -34.86495169
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93934094 eV

  energy without entropy =      -10.93724223  energy(sigma->0) =      -10.93864137
  exchange ACFDT corr.  =        -0.00354126  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   2.1917


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4552       2 -70.3938       3 -70.3938       4 -70.4551
 
 
 
 E-fermi :   2.6787     XC(G=0):  -4.7780     alpha+bet : -8.1680

 Fermi energy:         2.6787141526

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3492      1.00000
      2     -10.0731      1.00000
      3      -8.0070      1.00000
      4      -5.2196      1.00000
      5      -1.9193      1.00000
      6       2.0411      1.00003
      7       4.5268     -0.00000
      8       6.5192     -0.00000
      9       6.7259     -0.00000
     10      10.8432      0.00000
     11      10.8640      0.00000
     12      15.5627      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1409      1.00000
      2      -9.8641      1.00000
      3      -7.7965      1.00000
      4      -5.0046      1.00000
      5      -1.7086      1.00000
      6       2.2494      1.00443
      7       4.7046     -0.00000
      8       6.6928     -0.00000
      9       6.8949     -0.00000
     10      10.9604      0.00000
     11      11.0145      0.00000
     12      12.6334      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1409      1.00000
      2      -9.8641      1.00000
      3      -7.7965      1.00000
      4      -5.0046      1.00000
      5      -1.7086      1.00000
      6       2.2494      1.00443
      7       4.7046     -0.00000
      8       6.6928     -0.00000
      9       6.8949     -0.00000
     10      10.9604      0.00000
     11      11.0145      0.00000
     12      12.6334      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1409      1.00000
      2      -9.8641      1.00000
      3      -7.7965      1.00000
      4      -5.0046      1.00000
      5      -1.7086      1.00000
      6       2.2494      1.00443
      7       4.7046     -0.00000
      8       6.6928     -0.00000
      9       6.8949     -0.00000
     10      10.9604      0.00000
     11      11.0145      0.00000
     12      12.6334      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5158      1.00000
      2      -9.2370      1.00000
      3      -7.1649      1.00000
      4      -4.3612      1.00000
      5      -1.0794      1.00000
      6       2.8500      0.00173
      7       5.2259     -0.00000
      8       7.1848     -0.00000
      9       7.3646     -0.00000
     10       9.1366      0.00000
     11      10.0110      0.00000
     12      11.6201      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5158      1.00000
      2      -9.2370      1.00000
      3      -7.1649      1.00000
      4      -4.3612      1.00000
      5      -1.0794      1.00000
      6       2.8500      0.00173
      7       5.2259     -0.00000
      8       7.1848     -0.00000
      9       7.3646     -0.00000
     10       9.1366      0.00000
     11      10.0110      0.00000
     12      11.6189      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5158      1.00000
      2      -9.2370      1.00000
      3      -7.1649      1.00000
      4      -4.3612      1.00000
      5      -1.0794      1.00000
      6       2.8500      0.00173
      7       5.2259     -0.00000
      8       7.1848     -0.00000
      9       7.3646     -0.00000
     10       9.1366      0.00000
     11      10.0110      0.00000
     12      11.6189      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4733      1.00000
      2      -8.1907      1.00000
      3      -6.1117      1.00000
      4      -3.2944      1.00000
      5      -0.0448      1.00000
      6       3.7261     -0.00000
      7       5.4030     -0.00000
      8       6.2713     -0.00000
      9       6.6803     -0.00000
     10       8.0999     -0.00000
     11       8.2590      0.00000
     12       8.6276      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4733      1.00000
      2      -8.1907      1.00000
      3      -6.1117      1.00000
      4      -3.2944      1.00000
      5      -0.0448      1.00000
      6       3.7261     -0.00000
      7       5.4030     -0.00000
      8       6.2713     -0.00000
      9       6.6803     -0.00000
     10       8.0999     -0.00000
     11       8.2590      0.00000
     12       8.6276      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4733      1.00000
      2      -8.1907      1.00000
      3      -6.1117      1.00000
      4      -3.2944      1.00000
      5      -0.0448      1.00000
      6       3.7261     -0.00000
      7       5.4030     -0.00000
      8       6.2713     -0.00000
      9       6.6803     -0.00000
     10       8.0999     -0.00000
     11       8.2590      0.00000
     12       8.6276      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0110      1.00000
      2      -6.7232      1.00000
      3      -4.6375      1.00000
      4      -1.8270      1.00000
      5       1.2035      1.00000
      6       2.2166      1.00253
      7       3.4049     -0.00000
      8       5.2291     -0.00000
      9       5.3978     -0.00000
     10       7.3895     -0.00000
     11       7.8623     -0.00000
     12      10.4172      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0110      1.00000
      2      -6.7232      1.00000
      3      -4.6375      1.00000
      4      -1.8270      1.00000
      5       1.2035      1.00000
      6       2.2166      1.00253
      7       3.4049     -0.00000
      8       5.2291     -0.00000
      9       5.3978     -0.00000
     10       7.3895     -0.00000
     11       7.8623     -0.00000
     12      10.4172      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0110      1.00000
      2      -6.7232      1.00000
      3      -4.6375      1.00000
      4      -1.8270      1.00000
      5       1.2035      1.00000
      6       2.2166      1.00253
      7       3.4049     -0.00000
      8       5.2291     -0.00000
      9       5.3978     -0.00000
     10       7.3895     -0.00000
     11       7.8623     -0.00000
     12      10.4173      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1251      1.00000
      2      -4.8339      1.00000
      3      -2.7639      1.00000
      4      -1.1639      1.00000
      5      -0.2426      1.00000
      6       0.7030      1.00000
      7       2.4111      1.03366
      8       3.3812     -0.00001
      9       5.0699     -0.00000
     10       6.8657     -0.00000
     11       7.8838     -0.00000
     12       9.9176      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1251      1.00000
      2      -4.8339      1.00000
      3      -2.7639      1.00000
      4      -1.1639      1.00000
      5      -0.2426      1.00000
      6       0.7030      1.00000
      7       2.4111      1.03366
      8       3.3812     -0.00001
      9       5.0699     -0.00000
     10       6.8657     -0.00000
     11       7.8838     -0.00000
     12       9.9176      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1251      1.00000
      2      -4.8339      1.00000
      3      -2.7639      1.00000
      4      -1.1639      1.00000
      5      -0.2426      1.00000
      6       0.7030      1.00000
      7       2.4111      1.03366
      8       3.3812     -0.00001
      9       5.0699     -0.00000
     10       6.8657     -0.00000
     11       7.8838     -0.00000
     12       9.9175      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8465      1.00000
      2      -3.7870      1.00000
      3      -2.5939      1.00000
      4      -2.5185      1.00000
      5      -0.7928      1.00000
      6       0.0789      1.00000
      7       2.3751      1.02690
      8       2.7394      0.25787
      9       5.2635     -0.00000
     10       5.7014     -0.00000
     11       8.4768      0.00000
     12       9.6909      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8465      1.00000
      2      -3.7870      1.00000
      3      -2.5939      1.00000
      4      -2.5185      1.00000
      5      -0.7928      1.00000
      6       0.0789      1.00000
      7       2.3751      1.02690
      8       2.7394      0.25789
      9       5.2635     -0.00000
     10       5.7014     -0.00000
     11       8.4768      0.00000
     12       9.7233      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8465      1.00000
      2      -3.7870      1.00000
      3      -2.5939      1.00000
      4      -2.5185      1.00000
      5      -0.7928      1.00000
      6       0.0789      1.00000
      7       2.3751      1.02690
      8       2.7394      0.25789
      9       5.2635     -0.00000
     10       5.7014     -0.00000
     11       8.4768      0.00000
     12       9.5261      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7242      1.00000
      2      -9.4461      1.00000
      3      -7.3755      1.00000
      4      -4.5754      1.00000
      5      -1.2886      1.00000
      6       2.6541      0.62218
      7       5.0552     -0.00000
      8       7.0327     -0.00000
      9       7.2201     -0.00000
     10      10.7653      0.00000
     11      10.8497      0.00000
     12      11.3663      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7242      1.00000
      2      -9.4461      1.00000
      3      -7.3755      1.00000
      4      -4.5754      1.00000
      5      -1.2886      1.00000
      6       2.6541      0.62218
      7       5.0552     -0.00000
      8       7.0327     -0.00000
      9       7.2201     -0.00000
     10      10.7652      0.00000
     11      10.8501      0.00000
     12      11.3654      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7242      1.00000
      2      -9.4461      1.00000
      3      -7.3755      1.00000
      4      -4.5754      1.00000
      5      -1.2886      1.00000
      6       2.6541      0.62218
      7       5.0552     -0.00000
      8       7.0327     -0.00000
      9       7.2201     -0.00000
     10      10.7653      0.00000
     11      10.8497      0.00000
     12      11.3663      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.8905      1.00000
      2      -8.6094      1.00000
      3      -6.5330      1.00000
      4      -3.7200      1.00000
      5      -0.4551      1.00000
      6       3.4145     -0.00000
      7       5.7094     -0.00000
      8       7.1894     -0.00000
      9       7.7361     -0.00000
     10       8.2081     -0.00000
     11       8.5493      0.00000
     12       9.6763      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.8905      1.00000
      2      -8.6094      1.00000
      3      -6.5330      1.00000
      4      -3.7200      1.00000
      5      -0.4551      1.00000
      6       3.4145     -0.00000
      7       5.7094     -0.00000
      8       7.1892     -0.00000
      9       7.7358     -0.00000
     10       8.1942     -0.00000
     11       8.4667      0.00000
     12       9.7328      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8905      1.00000
      2      -8.6094      1.00000
      3      -6.5330      1.00000
      4      -3.7200      1.00000
      5      -0.4551      1.00000
      6       3.4145     -0.00000
      7       5.7094     -0.00000
      8       7.1889     -0.00000
      9       7.7353     -0.00000
     10       8.1811     -0.00000
     11       8.4761      0.00000
     12       9.6275      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.8905      1.00000
      2      -8.6094      1.00000
      3      -6.5330      1.00000
      4      -3.7200      1.00000
      5      -0.4551      1.00000
      6       3.4145     -0.00000
      7       5.7094     -0.00000
      8       7.1894     -0.00000
      9       7.7361     -0.00000
     10       8.2091     -0.00000
     11       8.5637      0.00000
     12       9.6906      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.8905      1.00000
      2      -8.6094      1.00000
      3      -6.5330      1.00000
      4      -3.7200      1.00000
      5      -0.4551      1.00000
      6       3.4145     -0.00000
      7       5.7095     -0.00000
      8       7.1892     -0.00000
      9       7.7358     -0.00000
     10       8.1971     -0.00000
     11       8.4651      0.00000
     12       9.6799      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8905      1.00000
      2      -8.6094      1.00000
      3      -6.5330      1.00000
      4      -3.7200      1.00000
      5      -0.4551      1.00000
      6       3.4145     -0.00000
      7       5.7094     -0.00000
      8       7.1890     -0.00000
      9       7.7359     -0.00000
     10       8.2086     -0.00000
     11       8.7700      0.00000
     12       9.8830      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6382      1.00000
      2      -7.3525      1.00000
      3      -5.2688      1.00000
      4      -2.4483      1.00000
      5       0.7561      1.00000
      6       3.6704     -0.00000
      7       4.6951     -0.00000
      8       5.2921     -0.00000
      9       6.7475     -0.00000
     10       7.1039     -0.00000
     11       8.2388     -0.00000
     12       9.0475      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6382      1.00000
      2      -7.3525      1.00000
      3      -5.2688      1.00000
      4      -2.4483      1.00000
      5       0.7561      1.00000
      6       3.6704     -0.00000
      7       4.6951     -0.00000
      8       5.2921     -0.00000
      9       6.7475     -0.00000
     10       7.1039     -0.00000
     11       8.2388     -0.00000
     12       9.0475      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6382      1.00000
      2      -7.3525      1.00000
      3      -5.2688      1.00000
      4      -2.4483      1.00000
      5       0.7561      1.00000
      6       3.6704     -0.00000
      7       4.6951     -0.00000
      8       5.2921     -0.00000
      9       6.7475     -0.00000
     10       7.1039     -0.00000
     11       8.2388     -0.00000
     12       9.0475      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6382      1.00000
      2      -7.3525      1.00000
      3      -5.2688      1.00000
      4      -2.4483      1.00000
      5       0.7561      1.00000
      6       3.6704     -0.00000
      7       4.6951     -0.00000
      8       5.2921     -0.00000
      9       6.7475     -0.00000
     10       7.1039     -0.00000
     11       8.2388     -0.00000
     12       9.0475      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6382      1.00000
      2      -7.3525      1.00000
      3      -5.2688      1.00000
      4      -2.4483      1.00000
      5       0.7561      1.00000
      6       3.6704     -0.00000
      7       4.6951     -0.00000
      8       5.2921     -0.00000
      9       6.7475     -0.00000
     10       7.1039     -0.00000
     11       8.2388     -0.00000
     12       9.0475      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6382      1.00000
      2      -7.3525      1.00000
      3      -5.2688      1.00000
      4      -2.4483      1.00000
      5       0.7561      1.00000
      6       3.6704     -0.00000
      7       4.6951     -0.00000
      8       5.2921     -0.00000
      9       6.7475     -0.00000
     10       7.1039     -0.00000
     11       8.2388     -0.00000
     12       9.0474      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -6.9642      1.00000
      2      -5.6732      1.00000
      3      -3.5887      1.00000
      4      -0.8474      1.00000
      5       0.5538      1.00000
      6       1.8944      1.00000
      7       2.6806      0.49747
      8       3.9906     -0.00000
      9       6.0081     -0.00000
     10       6.5946     -0.00000
     11       7.6368     -0.00000
     12       8.9151      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.9642      1.00000
      2      -5.6732      1.00000
      3      -3.5887      1.00000
      4      -0.8474      1.00000
      5       0.5538      1.00000
      6       1.8944      1.00000
      7       2.6806      0.49746
      8       3.9906     -0.00000
      9       6.0081     -0.00000
     10       6.5946     -0.00000
     11       7.6368     -0.00000
     12       8.9152      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.9642      1.00000
      2      -5.6732      1.00000
      3      -3.5887      1.00000
      4      -0.8474      1.00000
      5       0.5538      1.00000
      6       1.8944      1.00000
      7       2.6806      0.49748
      8       3.9906     -0.00000
      9       6.0081     -0.00000
     10       6.5946     -0.00000
     11       7.6368     -0.00000
     12       8.9153      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -6.9642      1.00000
      2      -5.6732      1.00000
      3      -3.5887      1.00000
      4      -0.8474      1.00000
      5       0.5538      1.00000
      6       1.8944      1.00000
      7       2.6806      0.49748
      8       3.9906     -0.00000
      9       6.0081     -0.00000
     10       6.5946     -0.00000
     11       7.6368     -0.00000
     12       8.9153      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.9642      1.00000
      2      -5.6732      1.00000
      3      -3.5887      1.00000
      4      -0.8474      1.00000
      5       0.5538      1.00000
      6       1.8944      1.00000
      7       2.6806      0.49748
      8       3.9906     -0.00000
      9       6.0081     -0.00000
     10       6.5946     -0.00000
     11       7.6368     -0.00000
     12       8.9153      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.9642      1.00000
      2      -5.6732      1.00000
      3      -3.5887      1.00000
      4      -0.8474      1.00000
      5       0.5538      1.00000
      6       1.8944      1.00000
      7       2.6806      0.49746
      8       3.9906     -0.00000
      9       6.0081     -0.00000
     10       6.5946     -0.00000
     11       7.6368     -0.00000
     12       8.9153      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.8657      1.00000
      2      -3.5792      1.00000
      3      -2.3588      1.00000
      4      -1.6468      1.00000
      5      -0.9630      1.00000
      6       1.0109      1.00000
      7       1.7068      1.00000
      8       3.9035     -0.00000
      9       4.5002     -0.00000
     10       6.7075     -0.00000
     11       7.1826     -0.00000
     12       8.0232     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8657      1.00000
      2      -3.5792      1.00000
      3      -2.3588      1.00000
      4      -1.6468      1.00000
      5      -0.9630      1.00000
      6       1.0109      1.00000
      7       1.7068      1.00000
      8       3.9035     -0.00000
      9       4.5002     -0.00000
     10       6.7075     -0.00000
     11       7.1826     -0.00000
     12       8.0232     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.8657      1.00000
      2      -3.5792      1.00000
      3      -2.3588      1.00000
      4      -1.6468      1.00000
      5      -0.9630      1.00000
      6       1.0109      1.00000
      7       1.7068      1.00000
      8       3.9035     -0.00000
      9       4.5002     -0.00000
     10       6.7075     -0.00000
     11       7.1826     -0.00000
     12       8.0232     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.8657      1.00000
      2      -3.5792      1.00000
      3      -2.3588      1.00000
      4      -1.6468      1.00000
      5      -0.9630      1.00000
      6       1.0109      1.00000
      7       1.7068      1.00000
      8       3.9035     -0.00000
      9       4.5002     -0.00000
     10       6.7075     -0.00000
     11       7.1826     -0.00000
     12       8.0232     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8657      1.00000
      2      -3.5792      1.00000
      3      -2.3588      1.00000
      4      -1.6468      1.00000
      5      -0.9630      1.00000
      6       1.0109      1.00000
      7       1.7068      1.00000
      8       3.9035     -0.00000
      9       4.5002     -0.00000
     10       6.7075     -0.00000
     11       7.1826     -0.00000
     12       8.0232     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.8657      1.00000
      2      -3.5792      1.00000
      3      -2.3588      1.00000
      4      -1.6468      1.00000
      5      -0.9630      1.00000
      6       1.0109      1.00000
      7       1.7068      1.00000
      8       3.9035     -0.00000
      9       4.5002     -0.00000
     10       6.7075     -0.00000
     11       7.1826     -0.00000
     12       8.0232     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8471      1.00000
      2      -7.5621      1.00000
      3      -5.4794      1.00000
      4      -2.6579      1.00000
      5       0.5672      1.00000
      6       4.2207     -0.00000
      7       5.7397     -0.00000
      8       6.2114     -0.00000
      9       6.8662     -0.00000
     10       7.1348     -0.00000
     11       7.2550     -0.00000
     12       8.7448      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8471      1.00000
      2      -7.5621      1.00000
      3      -5.4794      1.00000
      4      -2.6579      1.00000
      5       0.5672      1.00000
      6       4.2207     -0.00000
      7       5.7397     -0.00000
      8       6.2114     -0.00000
      9       6.8662     -0.00000
     10       7.1348     -0.00000
     11       7.2550     -0.00000
     12       8.7448      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8471      1.00000
      2      -7.5621      1.00000
      3      -5.4794      1.00000
      4      -2.6579      1.00000
      5       0.5672      1.00000
      6       4.2207     -0.00000
      7       5.7397     -0.00000
      8       6.2114     -0.00000
      9       6.8662     -0.00000
     10       7.1348     -0.00000
     11       7.2550     -0.00000
     12       8.7448      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.3835      1.00000
      2      -6.0931      1.00000
      3      -4.0062      1.00000
      4      -1.2040      1.00000
      5       1.7869      1.00000
      6       2.8057      0.06769
      7       3.9766     -0.00000
      8       4.8359     -0.00000
      9       5.7015     -0.00000
     10       5.9224     -0.00000
     11       6.5950     -0.00000
     12       7.8254     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.3835      1.00000
      2      -6.0931      1.00000
      3      -4.0062      1.00000
      4      -1.2040      1.00000
      5       1.7869      1.00000
      6       2.8057      0.06769
      7       3.9766     -0.00000
      8       4.8359     -0.00000
      9       5.7015     -0.00000
     10       5.9224     -0.00000
     11       6.5950     -0.00000
     12       7.8254     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.3835      1.00000
      2      -6.0931      1.00000
      3      -4.0062      1.00000
      4      -1.2040      1.00000
      5       1.7869      1.00000
      6       2.8057      0.06768
      7       3.9766     -0.00000
      8       4.8359     -0.00000
      9       5.7015     -0.00000
     10       5.9224     -0.00000
     11       6.5950     -0.00000
     12       7.8254     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.3835      1.00000
      2      -6.0931      1.00000
      3      -4.0062      1.00000
      4      -1.2040      1.00000
      5       1.7869      1.00000
      6       2.8057      0.06769
      7       3.9766     -0.00000
      8       4.8359     -0.00000
      9       5.7015     -0.00000
     10       5.9224     -0.00000
     11       6.5950     -0.00000
     12       7.8254     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.3835      1.00000
      2      -6.0931      1.00000
      3      -4.0062      1.00000
      4      -1.2040      1.00000
      5       1.7869      1.00000
      6       2.8057      0.06769
      7       3.9766     -0.00000
      8       4.8359     -0.00000
      9       5.7015     -0.00000
     10       5.9224     -0.00000
     11       6.5950     -0.00000
     12       7.8254     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.3835      1.00000
      2      -6.0931      1.00000
      3      -4.0062      1.00000
      4      -1.2040      1.00000
      5       1.7869      1.00000
      6       2.8057      0.06769
      7       3.9766     -0.00000
      8       4.8359     -0.00000
      9       5.7015     -0.00000
     10       5.9224     -0.00000
     11       6.5950     -0.00000
     12       7.8254     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.4962      1.00000
      2      -4.2036      1.00000
      3      -2.1403      1.00000
      4      -0.5485      1.00000
      5       0.3573      1.00000
      6       1.3034      1.00000
      7       2.9558     -0.03251
      8       3.7752     -0.00000
      9       4.4880     -0.00000
     10       5.3901     -0.00000
     11       6.1681     -0.00000
     12       7.6703     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.4962      1.00000
      2      -4.2036      1.00000
      3      -2.1403      1.00000
      4      -0.5485      1.00000
      5       0.3573      1.00000
      6       1.3034      1.00000
      7       2.9558     -0.03251
      8       3.7752     -0.00000
      9       4.4880     -0.00000
     10       5.3901     -0.00000
     11       6.1681     -0.00000
     12       7.6693     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.4962      1.00000
      2      -4.2036      1.00000
      3      -2.1403      1.00000
      4      -0.5485      1.00000
      5       0.3573      1.00000
      6       1.3034      1.00000
      7       2.9558     -0.03251
      8       3.7752     -0.00000
      9       4.4880     -0.00000
     10       5.3901     -0.00000
     11       6.1681     -0.00000
     12       7.6679     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.4962      1.00000
      2      -4.2036      1.00000
      3      -2.1403      1.00000
      4      -0.5485      1.00000
      5       0.3573      1.00000
      6       1.3034      1.00000
      7       2.9558     -0.03251
      8       3.7752     -0.00000
      9       4.4880     -0.00000
     10       5.3901     -0.00000
     11       6.1681     -0.00000
     12       7.6679     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.4962      1.00000
      2      -4.2036      1.00000
      3      -2.1403      1.00000
      4      -0.5485      1.00000
      5       0.3573      1.00000
      6       1.3034      1.00000
      7       2.9558     -0.03251
      8       3.7752     -0.00000
      9       4.4880     -0.00000
     10       5.3901     -0.00000
     11       6.1681     -0.00000
     12       7.6691     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.4962      1.00000
      2      -4.2036      1.00000
      3      -2.1403      1.00000
      4      -0.5485      1.00000
      5       0.3573      1.00000
      6       1.3034      1.00000
      7       2.9558     -0.03251
      8       3.7752     -0.00000
      9       4.4880     -0.00000
     10       5.3901     -0.00000
     11       6.1681     -0.00000
     12       7.6676     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2215      1.00000
      2      -3.1562      1.00000
      3      -1.9620      1.00000
      4      -1.9039      1.00000
      5      -0.1923      1.00000
      6       0.6992      1.00000
      7       2.8627     -0.01449
      8       3.1283     -0.00343
      9       4.3179     -0.00000
     10       5.5880     -0.00000
     11       5.9901     -0.00000
     12       6.4221     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2215      1.00000
      2      -3.1562      1.00000
      3      -1.9620      1.00000
      4      -1.9039      1.00000
      5      -0.1923      1.00000
      6       0.6992      1.00000
      7       2.8627     -0.01450
      8       3.1283     -0.00343
      9       4.3179     -0.00000
     10       5.5880     -0.00000
     11       5.9901     -0.00000
     12       6.4221     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2215      1.00000
      2      -3.1562      1.00000
      3      -1.9620      1.00000
      4      -1.9039      1.00000
      5      -0.1923      1.00000
      6       0.6992      1.00000
      7       2.8627     -0.01450
      8       3.1283     -0.00343
      9       4.3179     -0.00000
     10       5.5880     -0.00000
     11       5.9901     -0.00000
     12       6.4221     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7066      1.00000
      2      -4.4128      1.00000
      3      -2.3382      1.00000
      4       0.3090      1.00000
      5       1.5973      1.00000
      6       1.9081      1.00000
      7       2.9665     -0.03051
      8       3.2378     -0.00028
      9       4.0140     -0.00000
     10       4.8242     -0.00000
     11       5.6646     -0.00000
     12       7.2667     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7066      1.00000
      2      -4.4128      1.00000
      3      -2.3382      1.00000
      4       0.3090      1.00000
      5       1.5973      1.00000
      6       1.9081      1.00000
      7       2.9665     -0.03051
      8       3.2378     -0.00028
      9       4.0140     -0.00000
     10       4.8242     -0.00000
     11       5.6646     -0.00000
     12       7.2667     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7066      1.00000
      2      -4.4128      1.00000
      3      -2.3382      1.00000
      4       0.3090      1.00000
      5       1.5973      1.00000
      6       1.9081      1.00000
      7       2.9665     -0.03051
      8       3.2378     -0.00028
      9       4.0140     -0.00000
     10       4.8242     -0.00000
     11       5.6646     -0.00000
     12       7.2667     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6084      1.00000
      2      -2.3274      1.00000
      3      -1.1151      1.00000
      4      -0.4400      1.00000
      5       0.2556      1.00000
      6       1.2763      1.00000
      7       2.1502      1.00059
      8       2.2439      1.00428
      9       3.5133     -0.00000
     10       4.8303     -0.00000
     11       5.4665     -0.00000
     12       5.7608     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6084      1.00000
      2      -2.3274      1.00000
      3      -1.1151      1.00000
      4      -0.4400      1.00000
      5       0.2556      1.00000
      6       1.2763      1.00000
      7       2.1502      1.00059
      8       2.2439      1.00428
      9       3.5133     -0.00000
     10       4.8303     -0.00000
     11       5.4665     -0.00000
     12       5.7608     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6084      1.00000
      2      -2.3274      1.00000
      3      -1.1151      1.00000
      4      -0.4400      1.00000
      5       0.2556      1.00000
      6       1.2763      1.00000
      7       2.1502      1.00059
      8       2.2439      1.00428
      9       3.5133     -0.00000
     10       4.8303     -0.00000
     11       5.4665     -0.00000
     12       5.7608     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6084      1.00000
      2      -2.3274      1.00000
      3      -1.1151      1.00000
      4      -0.4400      1.00000
      5       0.2556      1.00000
      6       1.2763      1.00000
      7       2.1502      1.00059
      8       2.2439      1.00428
      9       3.5133     -0.00000
     10       4.8303     -0.00000
     11       5.4665     -0.00000
     12       5.7608     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6084      1.00000
      2      -2.3274      1.00000
      3      -1.1151      1.00000
      4      -0.4400      1.00000
      5       0.2556      1.00000
      6       1.2763      1.00000
      7       2.1502      1.00059
      8       2.2439      1.00428
      9       3.5133     -0.00000
     10       4.8303     -0.00000
     11       5.4665     -0.00000
     12       5.7608     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6084      1.00000
      2      -2.3274      1.00000
      3      -1.1151      1.00000
      4      -0.4400      1.00000
      5       0.2556      1.00000
      6       1.2763      1.00000
      7       2.1502      1.00059
      8       2.2439      1.00428
      9       3.5133     -0.00000
     10       4.8303     -0.00000
     11       5.4665     -0.00000
     12       5.7608     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.3938      1.00000
      2      -1.2785      1.00000
      3      -1.2785      1.00000
      4      -0.1202      1.00000
      5      -0.1202      1.00000
      6      -0.1111      1.00000
      7       1.6939      1.00000
      8       1.6939      1.00000
      9       3.1803     -0.00113
     10       4.9008     -0.00000
     11       5.2580     -0.00000
     12       5.2580     -0.00000
 Fermi energy:         2.6787141526

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3492      1.00000
      2     -10.0731      1.00000
      3      -8.0070      1.00000
      4      -5.2196      1.00000
      5      -1.9193      1.00000
      6       2.0410      1.00003
      7       4.5268     -0.00000
      8       6.5192     -0.00000
      9       6.7259     -0.00000
     10      10.8431      0.00000
     11      10.8640      0.00000
     12      15.5625      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1409      1.00000
      2      -9.8641      1.00000
      3      -7.7965      1.00000
      4      -5.0046      1.00000
      5      -1.7086      1.00000
      6       2.2493      1.00443
      7       4.7046     -0.00000
      8       6.6928     -0.00000
      9       6.8948     -0.00000
     10      10.9604      0.00000
     11      11.0145      0.00000
     12      12.6334      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1409      1.00000
      2      -9.8641      1.00000
      3      -7.7965      1.00000
      4      -5.0046      1.00000
      5      -1.7086      1.00000
      6       2.2493      1.00443
      7       4.7046     -0.00000
      8       6.6928     -0.00000
      9       6.8948     -0.00000
     10      10.9604      0.00000
     11      11.0145      0.00000
     12      12.6334      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1409      1.00000
      2      -9.8641      1.00000
      3      -7.7965      1.00000
      4      -5.0046      1.00000
      5      -1.7086      1.00000
      6       2.2493      1.00443
      7       4.7046     -0.00000
      8       6.6928     -0.00000
      9       6.8948     -0.00000
     10      10.9604      0.00000
     11      11.0145      0.00000
     12      12.6334      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5159      1.00000
      2      -9.2370      1.00000
      3      -7.1649      1.00000
      4      -4.3612      1.00000
      5      -1.0794      1.00000
      6       2.8499      0.00181
      7       5.2259     -0.00000
      8       7.1848     -0.00000
      9       7.3646     -0.00000
     10       9.1366      0.00000
     11      10.0110      0.00000
     12      11.6186      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5159      1.00000
      2      -9.2370      1.00000
      3      -7.1649      1.00000
      4      -4.3612      1.00000
      5      -1.0794      1.00000
      6       2.8499      0.00181
      7       5.2259     -0.00000
      8       7.1848     -0.00000
      9       7.3646     -0.00000
     10       9.1366      0.00000
     11      10.0110      0.00000
     12      11.6186      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5159      1.00000
      2      -9.2370      1.00000
      3      -7.1649      1.00000
      4      -4.3612      1.00000
      5      -1.0794      1.00000
      6       2.8499      0.00181
      7       5.2259     -0.00000
      8       7.1848     -0.00000
      9       7.3646     -0.00000
     10       9.1366      0.00000
     11      10.0110      0.00000
     12      11.6186      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4733      1.00000
      2      -8.1908      1.00000
      3      -6.1117      1.00000
      4      -3.2944      1.00000
      5      -0.0448      1.00000
      6       3.7261     -0.00000
      7       5.4030     -0.00000
      8       6.2713     -0.00000
      9       6.6803     -0.00000
     10       8.0999     -0.00000
     11       8.2590      0.00000
     12       8.6276      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4733      1.00000
      2      -8.1908      1.00000
      3      -6.1117      1.00000
      4      -3.2944      1.00000
      5      -0.0448      1.00000
      6       3.7261     -0.00000
      7       5.4030     -0.00000
      8       6.2713     -0.00000
      9       6.6803     -0.00000
     10       8.0999     -0.00000
     11       8.2590      0.00000
     12       8.6276      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4733      1.00000
      2      -8.1908      1.00000
      3      -6.1117      1.00000
      4      -3.2944      1.00000
      5      -0.0448      1.00000
      6       3.7261     -0.00000
      7       5.4030     -0.00000
      8       6.2713     -0.00000
      9       6.6803     -0.00000
     10       8.0999     -0.00000
     11       8.2590      0.00000
     12       8.6276      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0110      1.00000
      2      -6.7232      1.00000
      3      -4.6375      1.00000
      4      -1.8270      1.00000
      5       1.2034      1.00000
      6       2.2166      1.00253
      7       3.4049     -0.00000
      8       5.2290     -0.00000
      9       5.3977     -0.00000
     10       7.3895     -0.00000
     11       7.8623     -0.00000
     12      10.4171      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0110      1.00000
      2      -6.7232      1.00000
      3      -4.6375      1.00000
      4      -1.8270      1.00000
      5       1.2034      1.00000
      6       2.2166      1.00253
      7       3.4049     -0.00000
      8       5.2290     -0.00000
      9       5.3977     -0.00000
     10       7.3895     -0.00000
     11       7.8623     -0.00000
     12      10.4172      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0110      1.00000
      2      -6.7232      1.00000
      3      -4.6375      1.00000
      4      -1.8270      1.00000
      5       1.2034      1.00000
      6       2.2166      1.00253
      7       3.4049     -0.00000
      8       5.2290     -0.00000
      9       5.3977     -0.00000
     10       7.3895     -0.00000
     11       7.8623     -0.00000
     12      10.4171      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1251      1.00000
      2      -4.8340      1.00000
      3      -2.7639      1.00000
      4      -1.1640      1.00000
      5      -0.2426      1.00000
      6       0.7030      1.00000
      7       2.4111      1.03366
      8       3.3811     -0.00001
      9       5.0699     -0.00000
     10       6.8657     -0.00000
     11       7.8838     -0.00000
     12       9.9176      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1251      1.00000
      2      -4.8340      1.00000
      3      -2.7639      1.00000
      4      -1.1640      1.00000
      5      -0.2426      1.00000
      6       0.7030      1.00000
      7       2.4111      1.03366
      8       3.3811     -0.00001
      9       5.0699     -0.00000
     10       6.8657     -0.00000
     11       7.8838     -0.00000
     12       9.9173      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1251      1.00000
      2      -4.8340      1.00000
      3      -2.7639      1.00000
      4      -1.1640      1.00000
      5      -0.2426      1.00000
      6       0.7030      1.00000
      7       2.4111      1.03366
      8       3.3811     -0.00001
      9       5.0699     -0.00000
     10       6.8657     -0.00000
     11       7.8838     -0.00000
     12       9.9175      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8465      1.00000
      2      -3.7870      1.00000
      3      -2.5939      1.00000
      4      -2.5185      1.00000
      5      -0.7928      1.00000
      6       0.0789      1.00000
      7       2.3750      1.02690
      8       2.7393      0.25799
      9       5.2635     -0.00000
     10       5.7014     -0.00000
     11       8.4768      0.00000
     12       9.5630      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8465      1.00000
      2      -3.7870      1.00000
      3      -2.5939      1.00000
      4      -2.5185      1.00000
      5      -0.7928      1.00000
      6       0.0789      1.00000
      7       2.3750      1.02690
      8       2.7393      0.25799
      9       5.2635     -0.00000
     10       5.7014     -0.00000
     11       8.4768      0.00000
     12       9.5909      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8465      1.00000
      2      -3.7870      1.00000
      3      -2.5939      1.00000
      4      -2.5185      1.00000
      5      -0.7928      1.00000
      6       0.0789      1.00000
      7       2.3750      1.02690
      8       2.7393      0.25799
      9       5.2635     -0.00000
     10       5.7014     -0.00000
     11       8.4768      0.00000
     12       9.4956      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7242      1.00000
      2      -9.4461      1.00000
      3      -7.3755      1.00000
      4      -4.5754      1.00000
      5      -1.2886      1.00000
      6       2.6540      0.62246
      7       5.0552     -0.00000
      8       7.0327     -0.00000
      9       7.2201     -0.00000
     10      10.7653      0.00000
     11      10.8498      0.00000
     12      11.3661      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7242      1.00000
      2      -9.4461      1.00000
      3      -7.3755      1.00000
      4      -4.5754      1.00000
      5      -1.2886      1.00000
      6       2.6540      0.62246
      7       5.0552     -0.00000
      8       7.0327     -0.00000
      9       7.2201     -0.00000
     10      10.7653      0.00000
     11      10.8498      0.00000
     12      11.3662      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7242      1.00000
      2      -9.4461      1.00000
      3      -7.3755      1.00000
      4      -4.5754      1.00000
      5      -1.2886      1.00000
      6       2.6540      0.62246
      7       5.0552     -0.00000
      8       7.0327     -0.00000
      9       7.2201     -0.00000
     10      10.7652      0.00000
     11      10.8502      0.00000
     12      11.3652      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.8905      1.00000
      2      -8.6094      1.00000
      3      -6.5331      1.00000
      4      -3.7201      1.00000
      5      -0.4551      1.00000
      6       3.4145     -0.00000
      7       5.7094     -0.00000
      8       7.1879     -0.00000
      9       7.7346     -0.00000
     10       8.1628     -0.00000
     11       8.4946      0.00000
     12       9.5909      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.8905      1.00000
      2      -8.6094      1.00000
      3      -6.5331      1.00000
      4      -3.7201      1.00000
      5      -0.4551      1.00000
      6       3.4145     -0.00000
      7       5.7094     -0.00000
      8       7.1879     -0.00000
      9       7.7346     -0.00000
     10       8.1628     -0.00000
     11       8.4946      0.00000
     12       9.5909      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8905      1.00000
      2      -8.6094      1.00000
      3      -6.5331      1.00000
      4      -3.7201      1.00000
      5      -0.4551      1.00000
      6       3.4145     -0.00000
      7       5.7094     -0.00000
      8       7.1879     -0.00000
      9       7.7346     -0.00000
     10       8.1628     -0.00000
     11       8.4946      0.00000
     12       9.5909      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.8905      1.00000
      2      -8.6094      1.00000
      3      -6.5331      1.00000
      4      -3.7201      1.00000
      5      -0.4551      1.00000
      6       3.4145     -0.00000
      7       5.7094     -0.00000
      8       7.1879     -0.00000
      9       7.7346     -0.00000
     10       8.1628     -0.00000
     11       8.4946      0.00000
     12       9.5909      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.8905      1.00000
      2      -8.6094      1.00000
      3      -6.5331      1.00000
      4      -3.7201      1.00000
      5      -0.4551      1.00000
      6       3.4145     -0.00000
      7       5.7094     -0.00000
      8       7.1879     -0.00000
      9       7.7346     -0.00000
     10       8.1628     -0.00000
     11       8.4946      0.00000
     12       9.5909      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8905      1.00000
      2      -8.6094      1.00000
      3      -6.5331      1.00000
      4      -3.7201      1.00000
      5      -0.4551      1.00000
      6       3.4145     -0.00000
      7       5.7094     -0.00000
      8       7.1879     -0.00000
      9       7.7346     -0.00000
     10       8.1628     -0.00000
     11       8.4946      0.00000
     12       9.5909      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6382      1.00000
      2      -7.3525      1.00000
      3      -5.2688      1.00000
      4      -2.4483      1.00000
      5       0.7560      1.00000
      6       3.6704     -0.00000
      7       4.6951     -0.00000
      8       5.2921     -0.00000
      9       6.7475     -0.00000
     10       7.1039     -0.00000
     11       8.2388     -0.00000
     12       9.0403      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6382      1.00000
      2      -7.3525      1.00000
      3      -5.2688      1.00000
      4      -2.4483      1.00000
      5       0.7560      1.00000
      6       3.6704     -0.00000
      7       4.6951     -0.00000
      8       5.2921     -0.00000
      9       6.7475     -0.00000
     10       7.1039     -0.00000
     11       8.2388     -0.00000
     12       9.0403      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6382      1.00000
      2      -7.3525      1.00000
      3      -5.2688      1.00000
      4      -2.4483      1.00000
      5       0.7560      1.00000
      6       3.6704     -0.00000
      7       4.6951     -0.00000
      8       5.2921     -0.00000
      9       6.7475     -0.00000
     10       7.1039     -0.00000
     11       8.2388     -0.00000
     12       9.0403      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6382      1.00000
      2      -7.3525      1.00000
      3      -5.2688      1.00000
      4      -2.4483      1.00000
      5       0.7560      1.00000
      6       3.6704     -0.00000
      7       4.6951     -0.00000
      8       5.2921     -0.00000
      9       6.7475     -0.00000
     10       7.1039     -0.00000
     11       8.2388     -0.00000
     12       9.0403      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6382      1.00000
      2      -7.3525      1.00000
      3      -5.2688      1.00000
      4      -2.4483      1.00000
      5       0.7560      1.00000
      6       3.6704     -0.00000
      7       4.6951     -0.00000
      8       5.2921     -0.00000
      9       6.7475     -0.00000
     10       7.1039     -0.00000
     11       8.2388     -0.00000
     12       9.0403      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6382      1.00000
      2      -7.3525      1.00000
      3      -5.2688      1.00000
      4      -2.4483      1.00000
      5       0.7560      1.00000
      6       3.6704     -0.00000
      7       4.6951     -0.00000
      8       5.2921     -0.00000
      9       6.7475     -0.00000
     10       7.1039     -0.00000
     11       8.2388     -0.00000
     12       9.0403      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -6.9642      1.00000
      2      -5.6732      1.00000
      3      -3.5887      1.00000
      4      -0.8475      1.00000
      5       0.5538      1.00000
      6       1.8944      1.00000
      7       2.6805      0.49769
      8       3.9906     -0.00000
      9       6.0081     -0.00000
     10       6.5946     -0.00000
     11       7.6368     -0.00000
     12       8.8952      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.9642      1.00000
      2      -5.6732      1.00000
      3      -3.5887      1.00000
      4      -0.8475      1.00000
      5       0.5538      1.00000
      6       1.8944      1.00000
      7       2.6805      0.49770
      8       3.9906     -0.00000
      9       6.0081     -0.00000
     10       6.5946     -0.00000
     11       7.6368     -0.00000
     12       8.8953      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.9642      1.00000
      2      -5.6732      1.00000
      3      -3.5887      1.00000
      4      -0.8475      1.00000
      5       0.5538      1.00000
      6       1.8944      1.00000
      7       2.6805      0.49769
      8       3.9906     -0.00000
      9       6.0081     -0.00000
     10       6.5946     -0.00000
     11       7.6368     -0.00000
     12       8.8953      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -6.9642      1.00000
      2      -5.6732      1.00000
      3      -3.5887      1.00000
      4      -0.8475      1.00000
      5       0.5538      1.00000
      6       1.8944      1.00000
      7       2.6805      0.49769
      8       3.9906     -0.00000
      9       6.0081     -0.00000
     10       6.5946     -0.00000
     11       7.6368     -0.00000
     12       8.8965      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.9642      1.00000
      2      -5.6732      1.00000
      3      -3.5887      1.00000
      4      -0.8475      1.00000
      5       0.5538      1.00000
      6       1.8944      1.00000
      7       2.6805      0.49769
      8       3.9906     -0.00000
      9       6.0081     -0.00000
     10       6.5946     -0.00000
     11       7.6368     -0.00000
     12       8.8961      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.9642      1.00000
      2      -5.6732      1.00000
      3      -3.5887      1.00000
      4      -0.8475      1.00000
      5       0.5538      1.00000
      6       1.8944      1.00000
      7       2.6805      0.49770
      8       3.9906     -0.00000
      9       6.0081     -0.00000
     10       6.5946     -0.00000
     11       7.6368     -0.00000
     12       8.8953      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.8657      1.00000
      2      -3.5792      1.00000
      3      -2.3588      1.00000
      4      -1.6468      1.00000
      5      -0.9630      1.00000
      6       1.0109      1.00000
      7       1.7067      1.00000
      8       3.9034     -0.00000
      9       4.5001     -0.00000
     10       6.7075     -0.00000
     11       7.1826     -0.00000
     12       8.0232     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8657      1.00000
      2      -3.5792      1.00000
      3      -2.3588      1.00000
      4      -1.6468      1.00000
      5      -0.9630      1.00000
      6       1.0109      1.00000
      7       1.7067      1.00000
      8       3.9034     -0.00000
      9       4.5001     -0.00000
     10       6.7075     -0.00000
     11       7.1826     -0.00000
     12       8.0232     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.8657      1.00000
      2      -3.5792      1.00000
      3      -2.3588      1.00000
      4      -1.6468      1.00000
      5      -0.9630      1.00000
      6       1.0109      1.00000
      7       1.7067      1.00000
      8       3.9034     -0.00000
      9       4.5001     -0.00000
     10       6.7075     -0.00000
     11       7.1826     -0.00000
     12       8.0232     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.8657      1.00000
      2      -3.5792      1.00000
      3      -2.3588      1.00000
      4      -1.6468      1.00000
      5      -0.9630      1.00000
      6       1.0109      1.00000
      7       1.7067      1.00000
      8       3.9034     -0.00000
      9       4.5001     -0.00000
     10       6.7075     -0.00000
     11       7.1826     -0.00000
     12       8.0232     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8657      1.00000
      2      -3.5792      1.00000
      3      -2.3588      1.00000
      4      -1.6468      1.00000
      5      -0.9630      1.00000
      6       1.0109      1.00000
      7       1.7067      1.00000
      8       3.9034     -0.00000
      9       4.5001     -0.00000
     10       6.7075     -0.00000
     11       7.1826     -0.00000
     12       8.0232     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.8657      1.00000
      2      -3.5792      1.00000
      3      -2.3588      1.00000
      4      -1.6468      1.00000
      5      -0.9630      1.00000
      6       1.0109      1.00000
      7       1.7067      1.00000
      8       3.9034     -0.00000
      9       4.5001     -0.00000
     10       6.7075     -0.00000
     11       7.1826     -0.00000
     12       8.0232     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8472      1.00000
      2      -7.5621      1.00000
      3      -5.4794      1.00000
      4      -2.6579      1.00000
      5       0.5672      1.00000
      6       4.2207     -0.00000
      7       5.7396     -0.00000
      8       6.2114     -0.00000
      9       6.8662     -0.00000
     10       7.1348     -0.00000
     11       7.2550     -0.00000
     12       8.7448      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8472      1.00000
      2      -7.5621      1.00000
      3      -5.4794      1.00000
      4      -2.6579      1.00000
      5       0.5672      1.00000
      6       4.2207     -0.00000
      7       5.7396     -0.00000
      8       6.2114     -0.00000
      9       6.8662     -0.00000
     10       7.1348     -0.00000
     11       7.2550     -0.00000
     12       8.7448      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8472      1.00000
      2      -7.5621      1.00000
      3      -5.4794      1.00000
      4      -2.6579      1.00000
      5       0.5672      1.00000
      6       4.2207     -0.00000
      7       5.7396     -0.00000
      8       6.2114     -0.00000
      9       6.8662     -0.00000
     10       7.1348     -0.00000
     11       7.2550     -0.00000
     12       8.7448      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.3835      1.00000
      2      -6.0931      1.00000
      3      -4.0062      1.00000
      4      -1.2040      1.00000
      5       1.7869      1.00000
      6       2.8057      0.06772
      7       3.9766     -0.00000
      8       4.8359     -0.00000
      9       5.7015     -0.00000
     10       5.9224     -0.00000
     11       6.5949     -0.00000
     12       7.8255     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.3835      1.00000
      2      -6.0931      1.00000
      3      -4.0062      1.00000
      4      -1.2040      1.00000
      5       1.7869      1.00000
      6       2.8057      0.06772
      7       3.9766     -0.00000
      8       4.8359     -0.00000
      9       5.7015     -0.00000
     10       5.9224     -0.00000
     11       6.5949     -0.00000
     12       7.8255     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.3835      1.00000
      2      -6.0931      1.00000
      3      -4.0062      1.00000
      4      -1.2040      1.00000
      5       1.7869      1.00000
      6       2.8057      0.06772
      7       3.9766     -0.00000
      8       4.8359     -0.00000
      9       5.7015     -0.00000
     10       5.9224     -0.00000
     11       6.5949     -0.00000
     12       7.8255     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.3835      1.00000
      2      -6.0931      1.00000
      3      -4.0062      1.00000
      4      -1.2040      1.00000
      5       1.7869      1.00000
      6       2.8057      0.06772
      7       3.9766     -0.00000
      8       4.8359     -0.00000
      9       5.7015     -0.00000
     10       5.9224     -0.00000
     11       6.5949     -0.00000
     12       7.8255     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.3835      1.00000
      2      -6.0931      1.00000
      3      -4.0062      1.00000
      4      -1.2040      1.00000
      5       1.7869      1.00000
      6       2.8057      0.06772
      7       3.9766     -0.00000
      8       4.8359     -0.00000
      9       5.7015     -0.00000
     10       5.9224     -0.00000
     11       6.5949     -0.00000
     12       7.8255     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.3835      1.00000
      2      -6.0931      1.00000
      3      -4.0062      1.00000
      4      -1.2040      1.00000
      5       1.7869      1.00000
      6       2.8057      0.06772
      7       3.9766     -0.00000
      8       4.8359     -0.00000
      9       5.7015     -0.00000
     10       5.9224     -0.00000
     11       6.5949     -0.00000
     12       7.8255     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.4962      1.00000
      2      -4.2036      1.00000
      3      -2.1403      1.00000
      4      -0.5485      1.00000
      5       0.3573      1.00000
      6       1.3033      1.00000
      7       2.9558     -0.03251
      8       3.7751     -0.00000
      9       4.4880     -0.00000
     10       5.3900     -0.00000
     11       6.1681     -0.00000
     12       7.6714     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.4962      1.00000
      2      -4.2036      1.00000
      3      -2.1403      1.00000
      4      -0.5485      1.00000
      5       0.3573      1.00000
      6       1.3033      1.00000
      7       2.9558     -0.03251
      8       3.7751     -0.00000
      9       4.4880     -0.00000
     10       5.3900     -0.00000
     11       6.1681     -0.00000
     12       7.6716     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.4962      1.00000
      2      -4.2036      1.00000
      3      -2.1403      1.00000
      4      -0.5485      1.00000
      5       0.3573      1.00000
      6       1.3033      1.00000
      7       2.9558     -0.03251
      8       3.7751     -0.00000
      9       4.4880     -0.00000
     10       5.3900     -0.00000
     11       6.1681     -0.00000
     12       7.6728     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.4962      1.00000
      2      -4.2036      1.00000
      3      -2.1403      1.00000
      4      -0.5485      1.00000
      5       0.3573      1.00000
      6       1.3033      1.00000
      7       2.9558     -0.03251
      8       3.7751     -0.00000
      9       4.4880     -0.00000
     10       5.3900     -0.00000
     11       6.1681     -0.00000
     12       7.6726     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.4962      1.00000
      2      -4.2036      1.00000
      3      -2.1403      1.00000
      4      -0.5485      1.00000
      5       0.3573      1.00000
      6       1.3033      1.00000
      7       2.9558     -0.03251
      8       3.7751     -0.00000
      9       4.4880     -0.00000
     10       5.3900     -0.00000
     11       6.1681     -0.00000
     12       7.6733     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.4962      1.00000
      2      -4.2036      1.00000
      3      -2.1403      1.00000
      4      -0.5485      1.00000
      5       0.3573      1.00000
      6       1.3033      1.00000
      7       2.9558     -0.03251
      8       3.7751     -0.00000
      9       4.4880     -0.00000
     10       5.3900     -0.00000
     11       6.1681     -0.00000
     12       7.6721     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2215      1.00000
      2      -3.1562      1.00000
      3      -1.9620      1.00000
      4      -1.9040      1.00000
      5      -0.1923      1.00000
      6       0.6992      1.00000
      7       2.8627     -0.01448
      8       3.1283     -0.00343
      9       4.3179     -0.00000
     10       5.5879     -0.00000
     11       5.9901     -0.00000
     12       6.4221     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2215      1.00000
      2      -3.1562      1.00000
      3      -1.9620      1.00000
      4      -1.9040      1.00000
      5      -0.1923      1.00000
      6       0.6992      1.00000
      7       2.8627     -0.01448
      8       3.1283     -0.00343
      9       4.3179     -0.00000
     10       5.5879     -0.00000
     11       5.9901     -0.00000
     12       6.4221     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2215      1.00000
      2      -3.1562      1.00000
      3      -1.9620      1.00000
      4      -1.9040      1.00000
      5      -0.1923      1.00000
      6       0.6992      1.00000
      7       2.8627     -0.01448
      8       3.1283     -0.00343
      9       4.3179     -0.00000
     10       5.5879     -0.00000
     11       5.9901     -0.00000
     12       6.4221     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7066      1.00000
      2      -4.4128      1.00000
      3      -2.3382      1.00000
      4       0.3090      1.00000
      5       1.5973      1.00000
      6       1.9081      1.00000
      7       2.9665     -0.03051
      8       3.2378     -0.00028
      9       4.0140     -0.00000
     10       4.8242     -0.00000
     11       5.6646     -0.00000
     12       7.2667     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7066      1.00000
      2      -4.4128      1.00000
      3      -2.3382      1.00000
      4       0.3090      1.00000
      5       1.5973      1.00000
      6       1.9081      1.00000
      7       2.9665     -0.03051
      8       3.2378     -0.00028
      9       4.0140     -0.00000
     10       4.8242     -0.00000
     11       5.6646     -0.00000
     12       7.2667     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7066      1.00000
      2      -4.4128      1.00000
      3      -2.3382      1.00000
      4       0.3090      1.00000
      5       1.5973      1.00000
      6       1.9081      1.00000
      7       2.9665     -0.03051
      8       3.2378     -0.00028
      9       4.0140     -0.00000
     10       4.8242     -0.00000
     11       5.6646     -0.00000
     12       7.2667     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6084      1.00000
      2      -2.3274      1.00000
      3      -1.1151      1.00000
      4      -0.4400      1.00000
      5       0.2556      1.00000
      6       1.2763      1.00000
      7       2.1502      1.00059
      8       2.2439      1.00428
      9       3.5133     -0.00000
     10       4.8303     -0.00000
     11       5.4664     -0.00000
     12       5.7608     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6084      1.00000
      2      -2.3274      1.00000
      3      -1.1151      1.00000
      4      -0.4400      1.00000
      5       0.2556      1.00000
      6       1.2763      1.00000
      7       2.1502      1.00059
      8       2.2439      1.00428
      9       3.5133     -0.00000
     10       4.8303     -0.00000
     11       5.4664     -0.00000
     12       5.7608     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6084      1.00000
      2      -2.3274      1.00000
      3      -1.1151      1.00000
      4      -0.4400      1.00000
      5       0.2556      1.00000
      6       1.2763      1.00000
      7       2.1502      1.00059
      8       2.2439      1.00428
      9       3.5133     -0.00000
     10       4.8303     -0.00000
     11       5.4664     -0.00000
     12       5.7608     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6084      1.00000
      2      -2.3274      1.00000
      3      -1.1151      1.00000
      4      -0.4400      1.00000
      5       0.2556      1.00000
      6       1.2763      1.00000
      7       2.1502      1.00059
      8       2.2439      1.00428
      9       3.5133     -0.00000
     10       4.8303     -0.00000
     11       5.4664     -0.00000
     12       5.7608     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6084      1.00000
      2      -2.3274      1.00000
      3      -1.1151      1.00000
      4      -0.4400      1.00000
      5       0.2556      1.00000
      6       1.2763      1.00000
      7       2.1502      1.00059
      8       2.2439      1.00428
      9       3.5133     -0.00000
     10       4.8303     -0.00000
     11       5.4664     -0.00000
     12       5.7608     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6084      1.00000
      2      -2.3274      1.00000
      3      -1.1151      1.00000
      4      -0.4400      1.00000
      5       0.2556      1.00000
      6       1.2763      1.00000
      7       2.1502      1.00059
      8       2.2439      1.00428
      9       3.5133     -0.00000
     10       4.8303     -0.00000
     11       5.4664     -0.00000
     12       5.7608     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.3938      1.00000
      2      -1.2785      1.00000
      3      -1.2785      1.00000
      4      -0.1203      1.00000
      5      -0.1203      1.00000
      6      -0.1111      1.00000
      7       1.6939      1.00000
      8       1.6939      1.00000
      9       3.1802     -0.00113
     10       4.9007     -0.00000
     11       5.2580     -0.00000
     12       5.2580     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.086  13.803  -0.000  -0.002   0.000   0.000  -0.006   0.000
 13.803  23.558   0.000  -0.004   0.000   0.000  -0.011   0.000
 -0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880   0.000  -0.000   5.471   0.000
  0.000   0.000   0.000   0.000   1.879   0.000   0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.775  -0.000   0.000
 -0.006  -0.011  -0.000   5.471   0.000  -0.000  15.783   0.000
  0.000   0.000   0.000   0.000   5.468   0.000   0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.086  13.803   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.803  23.558   0.000  -0.004  -0.000   0.000  -0.011  -0.000
  0.000   0.000   1.879   0.000   0.000   5.468   0.000   0.000
 -0.002  -0.004   0.000   1.880  -0.000   0.000   5.471  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468   0.000   0.000  15.775   0.000   0.000
 -0.006  -0.011   0.000   5.471  -0.000   0.000  15.783  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.775
 total augmentation occupancy for first ion, spin component:           1
115.850 -61.872  -0.000  -0.080  -0.000   0.000  -0.023   0.000
-61.872  33.044   0.000   0.033   0.000  -0.000   0.014  -0.000
 -0.000   0.000   2.113  -0.000  -0.000  -0.328   0.000   0.000
 -0.080   0.033  -0.000   1.686   0.000   0.000  -0.259  -0.000
 -0.000   0.000  -0.000   0.000   2.113   0.000  -0.000  -0.328
  0.000  -0.000  -0.328   0.000   0.000   0.051  -0.000  -0.000
 -0.023   0.014   0.000  -0.259  -0.000  -0.000   0.040   0.000
  0.000  -0.000   0.000  -0.000  -0.328  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.001   0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time    263.3557: real time    265.2370
    FORNL :  cpu time      0.3707: real time      0.3758
    FORCOR:  cpu time      1.8816: real time      1.8924
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.128E-05 -.401E-05 0.156E+03   0.410E-13 0.244E-13 -.155E+03   -.154E-05 0.343E-05 -.125E+01
   0.136E-06 0.140E-05 0.520E+02   -.130E-12 -.787E-13 -.519E+02   0.427E-06 -.696E-06 0.128E+00
   -.193E-05 -.117E-05 -.520E+02   0.130E-12 0.811E-13 0.519E+02   0.326E-07 0.115E-05 -.128E+00
   0.396E-05 -.740E-06 -.156E+03   -.406E-13 -.220E-13 0.155E+03   -.407E-05 0.210E-05 0.125E+01
 -----------------------------------------------------------------------------------------------
   0.417E-05 -.453E-05 0.355E-04   0.721E-15 0.484E-14 -.284E-13   -.515E-05 0.599E-05 -.127E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000     -0.000001     -0.054012
      1.42873      0.82488      2.33311         0.000001      0.000000      0.203522
      2.85746      1.64976      4.66621        -0.000001     -0.000000     -0.203658
      0.00000      0.00000      6.99932         0.000000      0.000001      0.054149
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000002      0.000024


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.93934094 eV

  energy  without entropy=      -10.93724223  energy(sigma->0) =      -10.93864137
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.8677: real time      1.8787


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.414E-02   g(Stress)= 0.000E+00

 Reset! Starting new Quasi-Newton update for ions 


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      1.0719: real time      1.3641
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0486: real time      0.0488
    POTLOK:  cpu time      1.8711: real time      1.8831
    EDDIAG:  cpu time    320.4033: real time    323.0133
    CHARGE:  cpu time      0.2006: real time      0.2023
 writing wavefunctions
     LOOP+:  cpu time   8646.5117: real time   8718.9660


--------------------------------------- Iteration      2(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6438: real time      0.6494
    SETDIJ:  cpu time      1.2330: real time      1.2384
    TRIAL :  cpu time    320.7221: real time    323.3204
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2010: real time      0.2027
    --------------------------------------------
      LOOP:  cpu time    322.8101: real time    325.4218

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1945438E-02  (-0.2900524E-02)
 number of electron      12.0000000 magnetization      -0.0000357
 augmentation part       -0.0012459 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       278.22196606
  -Hartree energ DENC   =      -509.95608837
  -exchange      EXHF   =        26.49887440
  -V(xc)+E(xc)   XCENC  =       -66.88687568
  PAW double counting   =     81142.98042548   -81062.21479401
  entropy T*S    EENTRO =        -0.00265257
  eigenvalues    EBANDS =       -34.48768515
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93738800 eV

  energy without entropy =      -10.93473543  energy(sigma->0) =      -10.93650381
  exchange ACFDT corr.  =        -0.00390991  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6430: real time      0.6487
    SETDIJ:  cpu time      1.2350: real time      1.2405
    TRIAL :  cpu time    319.9410: real time    322.5136
    CORREC:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.2007: real time      0.2025
    --------------------------------------------
      LOOP:  cpu time    322.0233: real time    324.6088

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2368541E-02  (-0.2215458E-02)
 number of electron      12.0000000 magnetization      -0.0000351
 augmentation part       -0.0012359 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       278.22196606
  -Hartree energ DENC   =      -509.82476036
  -exchange      EXHF   =        26.49665860
  -V(xc)+E(xc)   XCENC  =       -66.88780944
  PAW double counting   =     81140.53961257   -81059.77386228
  entropy T*S    EENTRO =        -0.00265846
  eigenvalues    EBANDS =       -34.61834227
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93975654 eV

  energy without entropy =      -10.93709809  energy(sigma->0) =      -10.93887039
  exchange ACFDT corr.  =        -0.00391451  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6492
    SETDIJ:  cpu time      1.2325: real time      1.2380
    TRIAL :  cpu time    320.6113: real time    323.2098
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2016: real time      0.2034
    --------------------------------------------
      LOOP:  cpu time    322.6927: real time    325.3041

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1555198E-02  (-0.8273640E-03)
 number of electron      12.0000000 magnetization      -0.0000344
 augmentation part       -0.0012364 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       278.22196606
  -Hartree energ DENC   =      -509.65717715
  -exchange      EXHF   =        26.49446244
  -V(xc)+E(xc)   XCENC  =       -66.88877648
  PAW double counting   =     81136.68772110   -81055.92183156
  entropy T*S    EENTRO =        -0.00266081
  eigenvalues    EBANDS =       -34.78445085
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94131174 eV

  energy without entropy =      -10.93865093  energy(sigma->0) =      -10.94042480
  exchange ACFDT corr.  =        -0.00391580  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6429: real time      0.6488
    SETDIJ:  cpu time      1.2308: real time      1.2363
    TRIAL :  cpu time    320.8197: real time    323.4415
    CORREC:  cpu time      0.0030: real time      0.0031
    CHARGE:  cpu time      0.2013: real time      0.2030
    --------------------------------------------
      LOOP:  cpu time    322.8982: real time    325.5331

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5294444E-03  (-0.3522809E-03)
 number of electron      12.0000000 magnetization      -0.0000339
 augmentation part       -0.0012412 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       278.22196606
  -Hartree energ DENC   =      -509.53843634
  -exchange      EXHF   =        26.49369788
  -V(xc)+E(xc)   XCENC  =       -66.88920589
  PAW double counting   =     81132.28868044   -81051.52283125
  entropy T*S    EENTRO =        -0.00266647
  eigenvalues    EBANDS =       -34.90248442
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94184118 eV

  energy without entropy =      -10.93917471  energy(sigma->0) =      -10.94095236
  exchange ACFDT corr.  =        -0.00391375  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6440: real time      0.6497
    SETDIJ:  cpu time      1.2261: real time      1.2319
    TRIAL :  cpu time    319.9233: real time    322.5188
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2008: real time      0.2025
    --------------------------------------------
      LOOP:  cpu time    321.9977: real time    324.6065

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2540938E-03  (-0.2493290E-03)
 number of electron      12.0000000 magnetization      -0.0000334
 augmentation part       -0.0012456 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       278.22196606
  -Hartree energ DENC   =      -509.50769452
  -exchange      EXHF   =        26.49425203
  -V(xc)+E(xc)   XCENC  =       -66.88911617
  PAW double counting   =     81130.34313525   -81049.57739251
  entropy T*S    EENTRO =        -0.00267871
  eigenvalues    EBANDS =       -34.93401209
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94209528 eV

  energy without entropy =      -10.93941657  energy(sigma->0) =      -10.94120238
  exchange ACFDT corr.  =        -0.00391206  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6442: real time      0.6499
    SETDIJ:  cpu time      1.2300: real time      1.2354
    TRIAL :  cpu time    320.8652: real time    323.4864
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2012: real time      0.2030
    --------------------------------------------
      LOOP:  cpu time    322.9440: real time    325.5782

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1924300E-03  (-0.1548778E-03)
 number of electron      12.0000000 magnetization      -0.0000329
 augmentation part       -0.0012479 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       278.22196606
  -Hartree energ DENC   =      -509.54961683
  -exchange      EXHF   =        26.49539514
  -V(xc)+E(xc)   XCENC  =       -66.88876188
  PAW double counting   =     81131.27833093   -81050.51268516
  entropy T*S    EENTRO =        -0.00269410
  eigenvalues    EBANDS =       -34.89367042
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94228771 eV

  energy without entropy =      -10.93959361  energy(sigma->0) =      -10.94138967
  exchange ACFDT corr.  =        -0.00391807  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6429: real time      0.6486
    SETDIJ:  cpu time      1.2291: real time      1.2346
    TRIAL :  cpu time    319.8268: real time    322.3981
    CORREC:  cpu time      0.0030: real time      0.0031
    CHARGE:  cpu time      0.2012: real time      0.2030
    --------------------------------------------
      LOOP:  cpu time    321.9035: real time    324.4879

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1157971E-03  (-0.7983570E-04)
 number of electron      12.0000000 magnetization      -0.0000325
 augmentation part       -0.0012475 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       278.22196606
  -Hartree energ DENC   =      -509.61649304
  -exchange      EXHF   =        26.49646955
  -V(xc)+E(xc)   XCENC  =       -66.88839661
  PAW double counting   =     81134.61897448   -81053.85338458
  entropy T*S    EENTRO =        -0.00270741
  eigenvalues    EBANDS =       -34.82827841
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94240351 eV

  energy without entropy =      -10.93969610  energy(sigma->0) =      -10.94150104
  exchange ACFDT corr.  =        -0.00392896  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6490
    SETDIJ:  cpu time      1.2321: real time      1.2374
    TRIAL :  cpu time    320.5110: real time    323.1013
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2018: real time      0.2036
    --------------------------------------------
      LOOP:  cpu time    322.5919: real time    325.1948

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5920173E-04  (-0.4386902E-04)
 number of electron      12.0000000 magnetization      -0.0000321
 augmentation part       -0.0012440 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       278.22196606
  -Hartree energ DENC   =      -509.66604736
  -exchange      EXHF   =        26.49712516
  -V(xc)+E(xc)   XCENC  =       -66.88816709
  PAW double counting   =     81139.86614823   -81059.10061646
  entropy T*S    EENTRO =        -0.00271627
  eigenvalues    EBANDS =       -34.77959698
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94246271 eV

  energy without entropy =      -10.93974644  energy(sigma->0) =      -10.94155728
  exchange ACFDT corr.  =        -0.00393759  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   9)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6490
    SETDIJ:  cpu time      1.2317: real time      1.2372
    TRIAL :  cpu time    320.3189: real time    322.8922
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2024: real time      0.2041
    --------------------------------------------
      LOOP:  cpu time    322.3998: real time    324.9861

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3444467E-04  (-0.2904276E-04)
 number of electron      12.0000000 magnetization      -0.0000316
 augmentation part       -0.0012378 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       278.22196606
  -Hartree energ DENC   =      -509.68103756
  -exchange      EXHF   =        26.49728257
  -V(xc)+E(xc)   XCENC  =       -66.88810878
  PAW double counting   =     81146.64723321   -81065.88163982
  entropy T*S    EENTRO =        -0.00272188
  eigenvalues    EBANDS =       -34.76490971
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94249715 eV

  energy without entropy =      -10.93977527  energy(sigma->0) =      -10.94158986
  exchange ACFDT corr.  =        -0.00394364  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  10)  ---------------------------------------


    POTLOK:  cpu time      0.6441: real time      0.6496
    SETDIJ:  cpu time      1.2300: real time      1.2354
    TRIAL :  cpu time    321.3302: real time    323.9036
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2012: real time      0.2028
    --------------------------------------------
      LOOP:  cpu time    323.4092: real time    325.9954

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2352100E-04  (-0.1857365E-04)
 number of electron      12.0000000 magnetization      -0.0000312
 augmentation part       -0.0012309 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       278.22196606
  -Hartree energ DENC   =      -509.67015875
  -exchange      EXHF   =        26.49710568
  -V(xc)+E(xc)   XCENC  =       -66.88816670
  PAW double counting   =     81154.97275305   -81074.20715788
  entropy T*S    EENTRO =        -0.00272662
  eigenvalues    EBANDS =       -34.77557340
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94252067 eV

  energy without entropy =      -10.93979405  energy(sigma->0) =      -10.94161180
  exchange ACFDT corr.  =        -0.00394762  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  11)  ---------------------------------------


    POTLOK:  cpu time      0.6437: real time      0.6493
    SETDIJ:  cpu time      1.2326: real time      1.2379
    TRIAL :  cpu time    320.4034: real time    322.9940
    CORREC:  cpu time      0.0030: real time      0.0031
    CHARGE:  cpu time      0.2018: real time      0.2035
    --------------------------------------------
      LOOP:  cpu time    322.4852: real time    325.0884

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1476298E-04  (-0.1031311E-04)
 number of electron      12.0000000 magnetization      -0.0000307
 augmentation part       -0.0012252 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       278.22196606
  -Hartree energ DENC   =      -509.65305552
  -exchange      EXHF   =        26.49685928
  -V(xc)+E(xc)   XCENC  =       -66.88825124
  PAW double counting   =     81164.00999570   -81083.24436421
  entropy T*S    EENTRO =        -0.00273185
  eigenvalues    EBANDS =       -34.79239203
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94253544 eV

  energy without entropy =      -10.93980359  energy(sigma->0) =      -10.94162482
  exchange ACFDT corr.  =        -0.00395105  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  12)  ---------------------------------------


    POTLOK:  cpu time      0.6425: real time      0.6482
    SETDIJ:  cpu time      1.2323: real time      1.2378
    TRIAL :  cpu time    320.5789: real time    323.1653
    CORREC:  cpu time      0.0030: real time      0.0031
    EDDIAG:  cpu time    320.4746: real time    323.1269
    CHARGE:  cpu time      0.2006: real time      0.2023
    --------------------------------------------
      LOOP:  cpu time    643.1328: real time    648.3842

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8146279E-05  (-0.5569143E-05)
 number of electron      12.0000000 magnetization      -0.0000303
 augmentation part       -0.0012213 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       278.22196606
  -Hartree energ DENC   =      -509.64374569
  -exchange      EXHF   =        26.49674680
  -V(xc)+E(xc)   XCENC  =       -66.88829898
  PAW double counting   =     81172.43415503   -81091.66853123
  entropy T*S    EENTRO =        -0.00273739
  eigenvalues    EBANDS =       -34.80152153
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94254358 eV

  energy without entropy =      -10.93980620  energy(sigma->0) =      -10.94163112
  exchange ACFDT corr.  =        -0.00395484  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   1.0475


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4546       2 -70.3821       3 -70.3830       4 -70.4551
 
 
 
 E-fermi :   2.6869     XC(G=0):  -4.7780     alpha+bet : -8.1680

 Fermi energy:         2.6868815433

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3556      1.00000
      2     -10.0349      1.00000
      3      -8.0228      1.00000
      4      -5.2133      1.00000
      5      -1.9164      1.00000
      6       2.0562      1.00004
      7       4.5187     -0.00000
      8       6.5203     -0.00000
      9       6.7186     -0.00000
     10      10.8455      0.00000
     11      10.8618      0.00000
     12      15.5494      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1473      1.00000
      2      -9.8259      1.00000
      3      -7.8123      1.00000
      4      -4.9984      1.00000
      5      -1.7058      1.00000
      6       2.2640      1.00526
      7       4.6965     -0.00000
      8       6.6938     -0.00000
      9       6.8878     -0.00000
     10      10.9611      0.00000
     11      11.0135      0.00000
     12      12.6280      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1473      1.00000
      2      -9.8259      1.00000
      3      -7.8123      1.00000
      4      -4.9984      1.00000
      5      -1.7058      1.00000
      6       2.2640      1.00526
      7       4.6965     -0.00000
      8       6.6938     -0.00000
      9       6.8878     -0.00000
     10      10.9611      0.00000
     11      11.0135      0.00000
     12      12.6280      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1473      1.00000
      2      -9.8259      1.00000
      3      -7.8123      1.00000
      4      -4.9984      1.00000
      5      -1.7058      1.00000
      6       2.2640      1.00526
      7       4.6965     -0.00000
      8       6.6938     -0.00000
      9       6.8878     -0.00000
     10      10.9611      0.00000
     11      11.0135      0.00000
     12      12.6280      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5224      1.00000
      2      -9.1987      1.00000
      3      -7.1810      1.00000
      4      -4.3553      1.00000
      5      -1.0770      1.00000
      6       2.8632     -0.00662
      7       5.2180     -0.00000
      8       7.1846     -0.00000
      9       7.3600     -0.00000
     10       9.1266      0.00000
     11      10.0471      0.00000
     12      11.5925      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5224      1.00000
      2      -9.1987      1.00000
      3      -7.1810      1.00000
      4      -4.3553      1.00000
      5      -1.0770      1.00000
      6       2.8632     -0.00662
      7       5.2180     -0.00000
      8       7.1846     -0.00000
      9       7.3600     -0.00000
     10       9.1266      0.00000
     11      10.0471      0.00000
     12      11.5913      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5224      1.00000
      2      -9.1987      1.00000
      3      -7.1810      1.00000
      4      -4.3553      1.00000
      5      -1.0770      1.00000
      6       2.8632     -0.00662
      7       5.2180     -0.00000
      8       7.1846     -0.00000
      9       7.3600     -0.00000
     10       9.1266      0.00000
     11      10.0471      0.00000
     12      11.5913      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4801      1.00000
      2      -8.1522      1.00000
      3      -6.1280      1.00000
      4      -3.2888      1.00000
      5      -0.0428      1.00000
      6       3.7350     -0.00000
      7       5.4006     -0.00000
      8       6.2590     -0.00000
      9       6.7181     -0.00000
     10       8.0977     -0.00000
     11       8.2478      0.00000
     12       8.6208      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4801      1.00000
      2      -8.1522      1.00000
      3      -6.1280      1.00000
      4      -3.2888      1.00000
      5      -0.0428      1.00000
      6       3.7350     -0.00000
      7       5.4006     -0.00000
      8       6.2590     -0.00000
      9       6.7181     -0.00000
     10       8.0977     -0.00000
     11       8.2478      0.00000
     12       8.6208      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4801      1.00000
      2      -8.1522      1.00000
      3      -6.1280      1.00000
      4      -3.2888      1.00000
      5      -0.0428      1.00000
      6       3.7350     -0.00000
      7       5.4006     -0.00000
      8       6.2590     -0.00000
      9       6.7181     -0.00000
     10       8.0977     -0.00000
     11       8.2478      0.00000
     12       8.6208      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0182      1.00000
      2      -6.6842      1.00000
      3      -4.6541      1.00000
      4      -1.8216      1.00000
      5       1.2042      1.00000
      6       2.2082      1.00185
      7       3.4436     -0.00000
      8       5.2264     -0.00000
      9       5.3948     -0.00000
     10       7.3824     -0.00000
     11       7.8670     -0.00000
     12      10.4096      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0182      1.00000
      2      -6.6842      1.00000
      3      -4.6541      1.00000
      4      -1.8216      1.00000
      5       1.2042      1.00000
      6       2.2082      1.00185
      7       3.4436     -0.00000
      8       5.2264     -0.00000
      9       5.3948     -0.00000
     10       7.3824     -0.00000
     11       7.8670     -0.00000
     12      10.4097      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0182      1.00000
      2      -6.6842      1.00000
      3      -4.6541      1.00000
      4      -1.8216      1.00000
      5       1.2042      1.00000
      6       2.2082      1.00185
      7       3.4436     -0.00000
      8       5.2264     -0.00000
      9       5.3948     -0.00000
     10       7.3824     -0.00000
     11       7.8670     -0.00000
     12      10.4097      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1328      1.00000
      2      -4.7944      1.00000
      3      -2.7802      1.00000
      4      -1.1731      1.00000
      5      -0.2197      1.00000
      6       0.7218      1.00000
      7       2.3975      1.02995
      8       3.3806     -0.00001
      9       5.0754     -0.00000
     10       6.8759     -0.00000
     11       7.8831     -0.00000
     12       9.9101      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1328      1.00000
      2      -4.7944      1.00000
      3      -2.7802      1.00000
      4      -1.1731      1.00000
      5      -0.2197      1.00000
      6       0.7218      1.00000
      7       2.3975      1.02995
      8       3.3806     -0.00001
      9       5.0754     -0.00000
     10       6.8759     -0.00000
     11       7.8831     -0.00000
     12       9.9100      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1328      1.00000
      2      -4.7944      1.00000
      3      -2.7802      1.00000
      4      -1.1731      1.00000
      5      -0.2197      1.00000
      6       0.7218      1.00000
      7       2.3975      1.02995
      8       3.3806     -0.00001
      9       5.0754     -0.00000
     10       6.8759     -0.00000
     11       7.8831     -0.00000
     12       9.9098      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8495      1.00000
      2      -3.8011      1.00000
      3      -2.5513      1.00000
      4      -2.4825      1.00000
      5      -0.8071      1.00000
      6       0.0597      1.00000
      7       2.3812      1.02629
      8       2.7431      0.27231
      9       5.2651     -0.00000
     10       5.7028     -0.00000
     11       8.4832      0.00000
     12       9.6561      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8495      1.00000
      2      -3.8011      1.00000
      3      -2.5513      1.00000
      4      -2.4825      1.00000
      5      -0.8071      1.00000
      6       0.0597      1.00000
      7       2.3812      1.02629
      8       2.7431      0.27231
      9       5.2651     -0.00000
     10       5.7028     -0.00000
     11       8.4832      0.00000
     12       9.6991      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8495      1.00000
      2      -3.8011      1.00000
      3      -2.5513      1.00000
      4      -2.4825      1.00000
      5      -0.8071      1.00000
      6       0.0597      1.00000
      7       2.3812      1.02629
      8       2.7431      0.27231
      9       5.2651     -0.00000
     10       5.7028     -0.00000
     11       8.4832      0.00000
     12       9.4670      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7307      1.00000
      2      -9.4078      1.00000
      3      -7.3914      1.00000
      4      -4.5694      1.00000
      5      -1.2861      1.00000
      6       2.6678      0.58718
      7       5.0472     -0.00000
      8       7.0333     -0.00000
      9       7.2142     -0.00000
     10      10.7505      0.00000
     11      10.8390      0.00000
     12      11.3854      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7307      1.00000
      2      -9.4078      1.00000
      3      -7.3914      1.00000
      4      -4.5694      1.00000
      5      -1.2861      1.00000
      6       2.6678      0.58718
      7       5.0472     -0.00000
      8       7.0333     -0.00000
      9       7.2142     -0.00000
     10      10.7505      0.00000
     11      10.8392      0.00000
     12      11.3848      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7307      1.00000
      2      -9.4078      1.00000
      3      -7.3914      1.00000
      4      -4.5694      1.00000
      5      -1.2861      1.00000
      6       2.6678      0.58718
      7       5.0472     -0.00000
      8       7.0333     -0.00000
      9       7.2142     -0.00000
     10      10.7505      0.00000
     11      10.8390      0.00000
     12      11.3851      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.8971      1.00000
      2      -8.5709      1.00000
      3      -6.5493      1.00000
      4      -3.7143      1.00000
      5      -0.4530      1.00000
      6       3.4260     -0.00000
      7       5.7023     -0.00000
      8       7.1802     -0.00000
      9       7.7349     -0.00000
     10       8.1590      0.00000
     11       8.5359      0.00000
     12       9.6227      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.8971      1.00000
      2      -8.5709      1.00000
      3      -6.5493      1.00000
      4      -3.7143      1.00000
      5      -0.4530      1.00000
      6       3.4260     -0.00000
      7       5.7023     -0.00000
      8       7.1801     -0.00000
      9       7.7349     -0.00000
     10       8.1578      0.00000
     11       8.5286      0.00000
     12       9.6612      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8971      1.00000
      2      -8.5709      1.00000
      3      -6.5493      1.00000
      4      -3.7143      1.00000
      5      -0.4530      1.00000
      6       3.4260     -0.00000
      7       5.7023     -0.00000
      8       7.1802     -0.00000
      9       7.7349     -0.00000
     10       8.1578      0.00000
     11       8.5285      0.00000
     12       9.6020      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.8971      1.00000
      2      -8.5709      1.00000
      3      -6.5493      1.00000
      4      -3.7143      1.00000
      5      -0.4530      1.00000
      6       3.4260     -0.00000
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      8       7.1801     -0.00000
      9       7.7349     -0.00000
     10       8.1593      0.00000
     11       8.5374      0.00000
     12       9.6298      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.8971      1.00000
      2      -8.5709      1.00000
      3      -6.5493      1.00000
      4      -3.7143      1.00000
      5      -0.4530      1.00000
      6       3.4260     -0.00000
      7       5.7023     -0.00000
      8       7.1801     -0.00000
      9       7.7349     -0.00000
     10       8.1578      0.00000
     11       8.5287      0.00000
     12       9.6283      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8971      1.00000
      2      -8.5709      1.00000
      3      -6.5493      1.00000
      4      -3.7143      1.00000
      5      -0.4530      1.00000
      6       3.4260     -0.00000
      7       5.7023     -0.00000
      8       7.1802     -0.00000
      9       7.7350     -0.00000
     10       8.1654      0.00000
     11       8.5716      0.00000
     12       9.8418      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6452      1.00000
      2      -7.3137      1.00000
      3      -5.2853      1.00000
      4      -2.4429      1.00000
      5       0.7578      1.00000
      6       3.6627     -0.00000
      7       4.7125     -0.00000
      8       5.3231     -0.00000
      9       6.7303     -0.00000
     10       7.0975     -0.00000
     11       8.2318      0.00000
     12       9.0425      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6452      1.00000
      2      -7.3137      1.00000
      3      -5.2853      1.00000
      4      -2.4429      1.00000
      5       0.7578      1.00000
      6       3.6627     -0.00000
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      8       5.3231     -0.00000
      9       6.7303     -0.00000
     10       7.0975     -0.00000
     11       8.2318      0.00000
     12       9.0425      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6452      1.00000
      2      -7.3137      1.00000
      3      -5.2853      1.00000
      4      -2.4429      1.00000
      5       0.7578      1.00000
      6       3.6627     -0.00000
      7       4.7125     -0.00000
      8       5.3231     -0.00000
      9       6.7303     -0.00000
     10       7.0975     -0.00000
     11       8.2318      0.00000
     12       9.0425      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6452      1.00000
      2      -7.3137      1.00000
      3      -5.2853      1.00000
      4      -2.4429      1.00000
      5       0.7578      1.00000
      6       3.6627     -0.00000
      7       4.7125     -0.00000
      8       5.3231     -0.00000
      9       6.7303     -0.00000
     10       7.0975     -0.00000
     11       8.2318      0.00000
     12       9.0425      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6452      1.00000
      2      -7.3137      1.00000
      3      -5.2853      1.00000
      4      -2.4429      1.00000
      5       0.7578      1.00000
      6       3.6627     -0.00000
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      8       5.3231     -0.00000
      9       6.7303     -0.00000
     10       7.0975     -0.00000
     11       8.2318      0.00000
     12       9.0425      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6452      1.00000
      2      -7.3137      1.00000
      3      -5.2853      1.00000
      4      -2.4429      1.00000
      5       0.7578      1.00000
      6       3.6627     -0.00000
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      8       5.3231     -0.00000
      9       6.7303     -0.00000
     10       7.0975     -0.00000
     11       8.2318      0.00000
     12       9.0425      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -6.9717      1.00000
      2      -5.6339      1.00000
      3      -3.6054      1.00000
      4      -0.8424      1.00000
      5       0.5474      1.00000
      6       1.9215      1.00000
      7       2.6916      0.48162
      8       3.9729     -0.00000
      9       6.0155     -0.00000
     10       6.6016     -0.00000
     11       7.6352     -0.00000
     12       8.9405      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.9717      1.00000
      2      -5.6339      1.00000
      3      -3.6054      1.00000
      4      -0.8424      1.00000
      5       0.5474      1.00000
      6       1.9215      1.00000
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      8       3.9729     -0.00000
      9       6.0155     -0.00000
     10       6.6016     -0.00000
     11       7.6352     -0.00000
     12       8.9408      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.9717      1.00000
      2      -5.6339      1.00000
      3      -3.6054      1.00000
      4      -0.8424      1.00000
      5       0.5474      1.00000
      6       1.9215      1.00000
      7       2.6916      0.48161
      8       3.9729     -0.00000
      9       6.0155     -0.00000
     10       6.6016     -0.00000
     11       7.6352     -0.00000
     12       8.9408      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -6.9717      1.00000
      2      -5.6339      1.00000
      3      -3.6054      1.00000
      4      -0.8424      1.00000
      5       0.5474      1.00000
      6       1.9215      1.00000
      7       2.6916      0.48162
      8       3.9729     -0.00000
      9       6.0155     -0.00000
     10       6.6016     -0.00000
     11       7.6352     -0.00000
     12       8.9408      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.9717      1.00000
      2      -5.6339      1.00000
      3      -3.6054      1.00000
      4      -0.8424      1.00000
      5       0.5474      1.00000
      6       1.9215      1.00000
      7       2.6916      0.48161
      8       3.9729     -0.00000
      9       6.0155     -0.00000
     10       6.6016     -0.00000
     11       7.6352     -0.00000
     12       8.9408      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.9717      1.00000
      2      -5.6339      1.00000
      3      -3.6054      1.00000
      4      -0.8424      1.00000
      5       0.5474      1.00000
      6       1.9215      1.00000
      7       2.6916      0.48161
      8       3.9729     -0.00000
      9       6.0155     -0.00000
     10       6.6016     -0.00000
     11       7.6352     -0.00000
     12       8.9408      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.8738      1.00000
      2      -3.5393      1.00000
      3      -2.3680      1.00000
      4      -1.6523      1.00000
      5      -0.9347      1.00000
      6       0.9963      1.00000
      7       1.7093      1.00000
      8       3.9067     -0.00000
      9       4.5029     -0.00000
     10       6.7083     -0.00000
     11       7.1793     -0.00000
     12       8.0333     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8738      1.00000
      2      -3.5393      1.00000
      3      -2.3680      1.00000
      4      -1.6523      1.00000
      5      -0.9347      1.00000
      6       0.9963      1.00000
      7       1.7093      1.00000
      8       3.9067     -0.00000
      9       4.5029     -0.00000
     10       6.7083     -0.00000
     11       7.1793     -0.00000
     12       8.0333     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.8738      1.00000
      2      -3.5393      1.00000
      3      -2.3680      1.00000
      4      -1.6523      1.00000
      5      -0.9347      1.00000
      6       0.9963      1.00000
      7       1.7093      1.00000
      8       3.9067     -0.00000
      9       4.5029     -0.00000
     10       6.7083     -0.00000
     11       7.1793     -0.00000
     12       8.0333     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.8738      1.00000
      2      -3.5393      1.00000
      3      -2.3680      1.00000
      4      -1.6523      1.00000
      5      -0.9347      1.00000
      6       0.9963      1.00000
      7       1.7093      1.00000
      8       3.9067     -0.00000
      9       4.5029     -0.00000
     10       6.7083     -0.00000
     11       7.1793     -0.00000
     12       8.0333     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8738      1.00000
      2      -3.5393      1.00000
      3      -2.3680      1.00000
      4      -1.6523      1.00000
      5      -0.9347      1.00000
      6       0.9963      1.00000
      7       1.7093      1.00000
      8       3.9067     -0.00000
      9       4.5029     -0.00000
     10       6.7083     -0.00000
     11       7.1793     -0.00000
     12       8.0333     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.8738      1.00000
      2      -3.5393      1.00000
      3      -2.3680      1.00000
      4      -1.6523      1.00000
      5      -0.9347      1.00000
      6       0.9963      1.00000
      7       1.7093      1.00000
      8       3.9067     -0.00000
      9       4.5029     -0.00000
     10       6.7083     -0.00000
     11       7.1793     -0.00000
     12       8.0333     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8541      1.00000
      2      -7.5233      1.00000
      3      -5.4959      1.00000
      4      -2.6525      1.00000
      5       0.5690      1.00000
      6       4.2273     -0.00000
      7       5.7387     -0.00000
      8       6.2030     -0.00000
      9       6.8545     -0.00000
     10       7.1707     -0.00000
     11       7.2936     -0.00000
     12       8.7306      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8541      1.00000
      2      -7.5233      1.00000
      3      -5.4959      1.00000
      4      -2.6525      1.00000
      5       0.5690      1.00000
      6       4.2273     -0.00000
      7       5.7387     -0.00000
      8       6.2030     -0.00000
      9       6.8545     -0.00000
     10       7.1707     -0.00000
     11       7.2936     -0.00000
     12       8.7306      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8541      1.00000
      2      -7.5233      1.00000
      3      -5.4959      1.00000
      4      -2.6525      1.00000
      5       0.5690      1.00000
      6       4.2273     -0.00000
      7       5.7387     -0.00000
      8       6.2030     -0.00000
      9       6.8545     -0.00000
     10       7.1707     -0.00000
     11       7.2936     -0.00000
     12       8.7306      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.3909      1.00000
      2      -6.0539      1.00000
      3      -4.0229      1.00000
      4      -1.1988      1.00000
      5       1.7878      1.00000
      6       2.7969      0.10275
      7       4.0148     -0.00000
      8       4.8284     -0.00000
      9       5.6985     -0.00000
     10       5.9361     -0.00000
     11       6.6163     -0.00000
     12       7.7944     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.3909      1.00000
      2      -6.0539      1.00000
      3      -4.0229      1.00000
      4      -1.1988      1.00000
      5       1.7878      1.00000
      6       2.7969      0.10275
      7       4.0148     -0.00000
      8       4.8284     -0.00000
      9       5.6985     -0.00000
     10       5.9361     -0.00000
     11       6.6163     -0.00000
     12       7.7944     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.3909      1.00000
      2      -6.0539      1.00000
      3      -4.0229      1.00000
      4      -1.1988      1.00000
      5       1.7878      1.00000
      6       2.7969      0.10274
      7       4.0148     -0.00000
      8       4.8284     -0.00000
      9       5.6985     -0.00000
     10       5.9361     -0.00000
     11       6.6163     -0.00000
     12       7.7944     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.3909      1.00000
      2      -6.0539      1.00000
      3      -4.0229      1.00000
      4      -1.1988      1.00000
      5       1.7878      1.00000
      6       2.7969      0.10275
      7       4.0148     -0.00000
      8       4.8284     -0.00000
      9       5.6985     -0.00000
     10       5.9361     -0.00000
     11       6.6163     -0.00000
     12       7.7944     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.3909      1.00000
      2      -6.0539      1.00000
      3      -4.0229      1.00000
      4      -1.1988      1.00000
      5       1.7878      1.00000
      6       2.7969      0.10274
      7       4.0148     -0.00000
      8       4.8284     -0.00000
      9       5.6985     -0.00000
     10       5.9361     -0.00000
     11       6.6163     -0.00000
     12       7.7944     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.3909      1.00000
      2      -6.0539      1.00000
      3      -4.0229      1.00000
      4      -1.1988      1.00000
      5       1.7878      1.00000
      6       2.7969      0.10274
      7       4.0148     -0.00000
      8       4.8284     -0.00000
      9       5.6985     -0.00000
     10       5.9361     -0.00000
     11       6.6163     -0.00000
     12       7.7944     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5041      1.00000
      2      -4.1639      1.00000
      3      -2.1565      1.00000
      4      -0.5577      1.00000
      5       0.3803      1.00000
      6       1.3215      1.00000
      7       2.9447     -0.03487
      8       3.7708     -0.00000
      9       4.4841     -0.00000
     10       5.4098     -0.00000
     11       6.1870     -0.00000
     12       7.6537     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5041      1.00000
      2      -4.1639      1.00000
      3      -2.1565      1.00000
      4      -0.5577      1.00000
      5       0.3803      1.00000
      6       1.3215      1.00000
      7       2.9447     -0.03487
      8       3.7708     -0.00000
      9       4.4841     -0.00000
     10       5.4098     -0.00000
     11       6.1870     -0.00000
     12       7.6529     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5041      1.00000
      2      -4.1639      1.00000
      3      -2.1565      1.00000
      4      -0.5577      1.00000
      5       0.3803      1.00000
      6       1.3215      1.00000
      7       2.9447     -0.03487
      8       3.7708     -0.00000
      9       4.4841     -0.00000
     10       5.4098     -0.00000
     11       6.1870     -0.00000
     12       7.6517     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5041      1.00000
      2      -4.1639      1.00000
      3      -2.1565      1.00000
      4      -0.5577      1.00000
      5       0.3803      1.00000
      6       1.3215      1.00000
      7       2.9447     -0.03487
      8       3.7708     -0.00000
      9       4.4841     -0.00000
     10       5.4098     -0.00000
     11       6.1870     -0.00000
     12       7.6516     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5041      1.00000
      2      -4.1639      1.00000
      3      -2.1565      1.00000
      4      -0.5577      1.00000
      5       0.3803      1.00000
      6       1.3215      1.00000
      7       2.9447     -0.03487
      8       3.7708     -0.00000
      9       4.4841     -0.00000
     10       5.4098     -0.00000
     11       6.1870     -0.00000
     12       7.6527     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5041      1.00000
      2      -4.1639      1.00000
      3      -2.1565      1.00000
      4      -0.5577      1.00000
      5       0.3803      1.00000
      6       1.3215      1.00000
      7       2.9447     -0.03487
      8       3.7708     -0.00000
      9       4.4841     -0.00000
     10       5.4098     -0.00000
     11       6.1870     -0.00000
     12       7.6514     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2248      1.00000
      2      -3.1704      1.00000
      3      -1.9191      1.00000
      4      -1.8680      1.00000
      5      -0.2066      1.00000
      6       0.6805      1.00000
      7       2.8717     -0.01508
      8       3.1264     -0.00402
      9       4.3178     -0.00000
     10       5.6115     -0.00000
     11       5.9900     -0.00000
     12       6.4345     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2248      1.00000
      2      -3.1704      1.00000
      3      -1.9191      1.00000
      4      -1.8680      1.00000
      5      -0.2066      1.00000
      6       0.6805      1.00000
      7       2.8717     -0.01508
      8       3.1264     -0.00402
      9       4.3178     -0.00000
     10       5.6115     -0.00000
     11       5.9900     -0.00000
     12       6.4345     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2248      1.00000
      2      -3.1704      1.00000
      3      -1.9191      1.00000
      4      -1.8680      1.00000
      5      -0.2066      1.00000
      6       0.6805      1.00000
      7       2.8717     -0.01508
      8       3.1264     -0.00402
      9       4.3178     -0.00000
     10       5.6115     -0.00000
     11       5.9900     -0.00000
     12       6.4345     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7144      1.00000
      2      -4.3732      1.00000
      3      -2.3548      1.00000
      4       0.3141      1.00000
      5       1.5941      1.00000
      6       1.8972      1.00000
      7       2.9954     -0.02572
      8       3.2736     -0.00014
      9       4.0208     -0.00000
     10       4.8107     -0.00000
     11       5.6455     -0.00000
     12       7.2787     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7144      1.00000
      2      -4.3732      1.00000
      3      -2.3548      1.00000
      4       0.3141      1.00000
      5       1.5941      1.00000
      6       1.8972      1.00000
      7       2.9954     -0.02572
      8       3.2736     -0.00014
      9       4.0208     -0.00000
     10       4.8107     -0.00000
     11       5.6455     -0.00000
     12       7.2787     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7144      1.00000
      2      -4.3732      1.00000
      3      -2.3548      1.00000
      4       0.3141      1.00000
      5       1.5941      1.00000
      6       1.8972      1.00000
      7       2.9954     -0.02572
      8       3.2736     -0.00014
      9       4.0208     -0.00000
     10       4.8107     -0.00000
     11       5.6455     -0.00000
     12       7.2787     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6167      1.00000
      2      -2.2874      1.00000
      3      -1.1240      1.00000
      4      -0.4454      1.00000
      5       0.2847      1.00000
      6       1.2660      1.00000
      7       2.1384      1.00037
      8       2.2699      1.00598
      9       3.5240     -0.00000
     10       4.8183     -0.00000
     11       5.4685     -0.00000
     12       5.7603     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6167      1.00000
      2      -2.2874      1.00000
      3      -1.1240      1.00000
      4      -0.4454      1.00000
      5       0.2847      1.00000
      6       1.2660      1.00000
      7       2.1384      1.00037
      8       2.2699      1.00598
      9       3.5240     -0.00000
     10       4.8183     -0.00000
     11       5.4685     -0.00000
     12       5.7603     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6167      1.00000
      2      -2.2874      1.00000
      3      -1.1240      1.00000
      4      -0.4454      1.00000
      5       0.2847      1.00000
      6       1.2660      1.00000
      7       2.1384      1.00037
      8       2.2699      1.00598
      9       3.5240     -0.00000
     10       4.8183     -0.00000
     11       5.4685     -0.00000
     12       5.7603     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6167      1.00000
      2      -2.2874      1.00000
      3      -1.1240      1.00000
      4      -0.4454      1.00000
      5       0.2847      1.00000
      6       1.2660      1.00000
      7       2.1384      1.00037
      8       2.2699      1.00598
      9       3.5240     -0.00000
     10       4.8183     -0.00000
     11       5.4685     -0.00000
     12       5.7603     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6167      1.00000
      2      -2.2874      1.00000
      3      -1.1240      1.00000
      4      -0.4454      1.00000
      5       0.2847      1.00000
      6       1.2660      1.00000
      7       2.1384      1.00037
      8       2.2699      1.00598
      9       3.5240     -0.00000
     10       4.8183     -0.00000
     11       5.4685     -0.00000
     12       5.7603     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6167      1.00000
      2      -2.2874      1.00000
      3      -1.1240      1.00000
      4      -0.4454      1.00000
      5       0.2847      1.00000
      6       1.2660      1.00000
      7       2.1384      1.00037
      8       2.2699      1.00598
      9       3.5240     -0.00000
     10       4.8183     -0.00000
     11       5.4685     -0.00000
     12       5.7603     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.3917      1.00000
      2      -1.2936      1.00000
      3      -1.2935      1.00000
      4      -0.0871      1.00000
      5      -0.0844      1.00000
      6      -0.0627      1.00000
      7       1.6792      1.00000
      8       1.6794      1.00000
      9       3.1604     -0.00203
     10       4.9024     -0.00000
     11       5.2638     -0.00000
     12       5.2656     -0.00000
 Fermi energy:         2.6868815433

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3556      1.00000
      2     -10.0349      1.00000
      3      -8.0228      1.00000
      4      -5.2134      1.00000
      5      -1.9164      1.00000
      6       2.0561      1.00004
      7       4.5187     -0.00000
      8       6.5203     -0.00000
      9       6.7186     -0.00000
     10      10.8455      0.00000
     11      10.8618      0.00000
     12      15.5479      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1473      1.00000
      2      -9.8259      1.00000
      3      -7.8123      1.00000
      4      -4.9984      1.00000
      5      -1.7059      1.00000
      6       2.2640      1.00526
      7       4.6965     -0.00000
      8       6.6938     -0.00000
      9       6.8878     -0.00000
     10      10.9611      0.00000
     11      11.0135      0.00000
     12      12.6280      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1473      1.00000
      2      -9.8259      1.00000
      3      -7.8123      1.00000
      4      -4.9984      1.00000
      5      -1.7059      1.00000
      6       2.2640      1.00526
      7       4.6965     -0.00000
      8       6.6938     -0.00000
      9       6.8878     -0.00000
     10      10.9611      0.00000
     11      11.0135      0.00000
     12      12.6280      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1473      1.00000
      2      -9.8259      1.00000
      3      -7.8123      1.00000
      4      -4.9984      1.00000
      5      -1.7059      1.00000
      6       2.2640      1.00526
      7       4.6965     -0.00000
      8       6.6938     -0.00000
      9       6.8878     -0.00000
     10      10.9611      0.00000
     11      11.0135      0.00000
     12      12.6280      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5224      1.00000
      2      -9.1987      1.00000
      3      -7.1810      1.00000
      4      -4.3553      1.00000
      5      -1.0770      1.00000
      6       2.8631     -0.00657
      7       5.2180     -0.00000
      8       7.1846     -0.00000
      9       7.3600     -0.00000
     10       9.1266      0.00000
     11      10.0470      0.00000
     12      11.5910      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5224      1.00000
      2      -9.1987      1.00000
      3      -7.1810      1.00000
      4      -4.3553      1.00000
      5      -1.0770      1.00000
      6       2.8631     -0.00657
      7       5.2180     -0.00000
      8       7.1846     -0.00000
      9       7.3600     -0.00000
     10       9.1266      0.00000
     11      10.0470      0.00000
     12      11.5910      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5224      1.00000
      2      -9.1987      1.00000
      3      -7.1810      1.00000
      4      -4.3553      1.00000
      5      -1.0770      1.00000
      6       2.8631     -0.00657
      7       5.2180     -0.00000
      8       7.1846     -0.00000
      9       7.3600     -0.00000
     10       9.1266      0.00000
     11      10.0470      0.00000
     12      11.5910      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4801      1.00000
      2      -8.1522      1.00000
      3      -6.1281      1.00000
      4      -3.2888      1.00000
      5      -0.0429      1.00000
      6       3.7349     -0.00000
      7       5.4006     -0.00000
      8       6.2590     -0.00000
      9       6.7181     -0.00000
     10       8.0977     -0.00000
     11       8.2478      0.00000
     12       8.6207      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4801      1.00000
      2      -8.1522      1.00000
      3      -6.1281      1.00000
      4      -3.2888      1.00000
      5      -0.0429      1.00000
      6       3.7349     -0.00000
      7       5.4006     -0.00000
      8       6.2590     -0.00000
      9       6.7181     -0.00000
     10       8.0977     -0.00000
     11       8.2478      0.00000
     12       8.6207      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4801      1.00000
      2      -8.1522      1.00000
      3      -6.1281      1.00000
      4      -3.2888      1.00000
      5      -0.0429      1.00000
      6       3.7349     -0.00000
      7       5.4006     -0.00000
      8       6.2590     -0.00000
      9       6.7181     -0.00000
     10       8.0977     -0.00000
     11       8.2478      0.00000
     12       8.6207      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0182      1.00000
      2      -6.6842      1.00000
      3      -4.6541      1.00000
      4      -1.8216      1.00000
      5       1.2042      1.00000
      6       2.2082      1.00185
      7       3.4436     -0.00000
      8       5.2264     -0.00000
      9       5.3948     -0.00000
     10       7.3824     -0.00000
     11       7.8670     -0.00000
     12      10.4091      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0182      1.00000
      2      -6.6842      1.00000
      3      -4.6541      1.00000
      4      -1.8216      1.00000
      5       1.2042      1.00000
      6       2.2082      1.00185
      7       3.4436     -0.00000
      8       5.2264     -0.00000
      9       5.3948     -0.00000
     10       7.3824     -0.00000
     11       7.8670     -0.00000
     12      10.4095      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0182      1.00000
      2      -6.6842      1.00000
      3      -4.6541      1.00000
      4      -1.8216      1.00000
      5       1.2042      1.00000
      6       2.2082      1.00185
      7       3.4436     -0.00000
      8       5.2264     -0.00000
      9       5.3948     -0.00000
     10       7.3824     -0.00000
     11       7.8670     -0.00000
     12      10.4089      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1329      1.00000
      2      -4.7944      1.00000
      3      -2.7802      1.00000
      4      -1.1731      1.00000
      5      -0.2197      1.00000
      6       0.7217      1.00000
      7       2.3975      1.02995
      8       3.3805     -0.00001
      9       5.0754     -0.00000
     10       6.8759     -0.00000
     11       7.8830     -0.00000
     12       9.9100      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1329      1.00000
      2      -4.7944      1.00000
      3      -2.7802      1.00000
      4      -1.1731      1.00000
      5      -0.2197      1.00000
      6       0.7217      1.00000
      7       2.3975      1.02995
      8       3.3805     -0.00001
      9       5.0754     -0.00000
     10       6.8759     -0.00000
     11       7.8830     -0.00000
     12       9.9089      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1329      1.00000
      2      -4.7944      1.00000
      3      -2.7802      1.00000
      4      -1.1731      1.00000
      5      -0.2197      1.00000
      6       0.7217      1.00000
      7       2.3975      1.02995
      8       3.3805     -0.00001
      9       5.0754     -0.00000
     10       6.8759     -0.00000
     11       7.8830     -0.00000
     12       9.9098      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8495      1.00000
      2      -3.8012      1.00000
      3      -2.5514      1.00000
      4      -2.4825      1.00000
      5      -0.8071      1.00000
      6       0.0597      1.00000
      7       2.3812      1.02628
      8       2.7431      0.27237
      9       5.2651     -0.00000
     10       5.7028     -0.00000
     11       8.4831      0.00000
     12       9.5074      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8495      1.00000
      2      -3.8012      1.00000
      3      -2.5514      1.00000
      4      -2.4825      1.00000
      5      -0.8071      1.00000
      6       0.0597      1.00000
      7       2.3812      1.02628
      8       2.7431      0.27237
      9       5.2651     -0.00000
     10       5.7028     -0.00000
     11       8.4831      0.00000
     12       9.5392      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8495      1.00000
      2      -3.8012      1.00000
      3      -2.5514      1.00000
      4      -2.4825      1.00000
      5      -0.8071      1.00000
      6       0.0597      1.00000
      7       2.3812      1.02628
      8       2.7431      0.27237
      9       5.2651     -0.00000
     10       5.7028     -0.00000
     11       8.4831      0.00000
     12       9.4347      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7307      1.00000
      2      -9.4078      1.00000
      3      -7.3915      1.00000
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      5      -1.2861      1.00000
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      7       5.0472     -0.00000
      8       7.0333     -0.00000
      9       7.2142     -0.00000
     10      10.7505      0.00000
     11      10.8391      0.00000
     12      11.3855      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7307      1.00000
      2      -9.4078      1.00000
      3      -7.3915      1.00000
      4      -4.5694      1.00000
      5      -1.2861      1.00000
      6       2.6677      0.58740
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      8       7.0333     -0.00000
      9       7.2142     -0.00000
     10      10.7505      0.00000
     11      10.8391      0.00000
     12      11.3854      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7307      1.00000
      2      -9.4078      1.00000
      3      -7.3915      1.00000
      4      -4.5694      1.00000
      5      -1.2861      1.00000
      6       2.6677      0.58740
      7       5.0472     -0.00000
      8       7.0333     -0.00000
      9       7.2142     -0.00000
     10      10.7505      0.00000
     11      10.8393      0.00000
     12      11.3851      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.8972      1.00000
      2      -8.5710      1.00000
      3      -6.5493      1.00000
      4      -3.7144      1.00000
      5      -0.4530      1.00000
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      8       7.1802     -0.00000
      9       7.7349     -0.00000
     10       8.1578      0.00000
     11       8.5285      0.00000
     12       9.5838      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.8972      1.00000
      2      -8.5710      1.00000
      3      -6.5493      1.00000
      4      -3.7144      1.00000
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      8       7.1802     -0.00000
      9       7.7349     -0.00000
     10       8.1578      0.00000
     11       8.5285      0.00000
     12       9.5838      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8972      1.00000
      2      -8.5710      1.00000
      3      -6.5493      1.00000
      4      -3.7144      1.00000
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      6       3.4260     -0.00000
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      8       7.1802     -0.00000
      9       7.7349     -0.00000
     10       8.1578      0.00000
     11       8.5285      0.00000
     12       9.5838      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.8972      1.00000
      2      -8.5710      1.00000
      3      -6.5493      1.00000
      4      -3.7144      1.00000
      5      -0.4530      1.00000
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      8       7.1802     -0.00000
      9       7.7349     -0.00000
     10       8.1578      0.00000
     11       8.5285      0.00000
     12       9.5838      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.8972      1.00000
      2      -8.5710      1.00000
      3      -6.5493      1.00000
      4      -3.7144      1.00000
      5      -0.4530      1.00000
      6       3.4260     -0.00000
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      8       7.1802     -0.00000
      9       7.7349     -0.00000
     10       8.1578      0.00000
     11       8.5285      0.00000
     12       9.5838      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.8972      1.00000
      2      -8.5710      1.00000
      3      -6.5493      1.00000
      4      -3.7144      1.00000
      5      -0.4530      1.00000
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      8       7.1802     -0.00000
      9       7.7349     -0.00000
     10       8.1578      0.00000
     11       8.5285      0.00000
     12       9.5838      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6452      1.00000
      2      -7.3137      1.00000
      3      -5.2854      1.00000
      4      -2.4429      1.00000
      5       0.7578      1.00000
      6       3.6627     -0.00000
      7       4.7124     -0.00000
      8       5.3231     -0.00000
      9       6.7303     -0.00000
     10       7.0975     -0.00000
     11       8.2318      0.00000
     12       9.0357      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6452      1.00000
      2      -7.3137      1.00000
      3      -5.2854      1.00000
      4      -2.4429      1.00000
      5       0.7578      1.00000
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      9       6.7303     -0.00000
     10       7.0975     -0.00000
     11       8.2318      0.00000
     12       9.0358      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6452      1.00000
      2      -7.3137      1.00000
      3      -5.2854      1.00000
      4      -2.4429      1.00000
      5       0.7578      1.00000
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      8       5.3231     -0.00000
      9       6.7303     -0.00000
     10       7.0975     -0.00000
     11       8.2318      0.00000
     12       9.0358      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6452      1.00000
      2      -7.3137      1.00000
      3      -5.2854      1.00000
      4      -2.4429      1.00000
      5       0.7578      1.00000
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      8       5.3231     -0.00000
      9       6.7303     -0.00000
     10       7.0975     -0.00000
     11       8.2318      0.00000
     12       9.0357      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6452      1.00000
      2      -7.3137      1.00000
      3      -5.2854      1.00000
      4      -2.4429      1.00000
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      8       5.3231     -0.00000
      9       6.7303     -0.00000
     10       7.0975     -0.00000
     11       8.2318      0.00000
     12       9.0357      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6452      1.00000
      2      -7.3137      1.00000
      3      -5.2854      1.00000
      4      -2.4429      1.00000
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      8       5.3231     -0.00000
      9       6.7303     -0.00000
     10       7.0975     -0.00000
     11       8.2318      0.00000
     12       9.0358      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -6.9717      1.00000
      2      -5.6339      1.00000
      3      -3.6054      1.00000
      4      -0.8424      1.00000
      5       0.5474      1.00000
      6       1.9215      1.00000
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      8       3.9729     -0.00000
      9       6.0155     -0.00000
     10       6.6016     -0.00000
     11       7.6352     -0.00000
     12       8.9067      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.9717      1.00000
      2      -5.6339      1.00000
      3      -3.6054      1.00000
      4      -0.8424      1.00000
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      6       1.9215      1.00000
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      8       3.9729     -0.00000
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     10       6.6016     -0.00000
     11       7.6352     -0.00000
     12       8.9068      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.9717      1.00000
      2      -5.6339      1.00000
      3      -3.6054      1.00000
      4      -0.8424      1.00000
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      8       3.9729     -0.00000
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     10       6.6016     -0.00000
     11       7.6352     -0.00000
     12       8.9069      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -6.9717      1.00000
      2      -5.6339      1.00000
      3      -3.6054      1.00000
      4      -0.8424      1.00000
      5       0.5474      1.00000
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      8       3.9729     -0.00000
      9       6.0155     -0.00000
     10       6.6016     -0.00000
     11       7.6352     -0.00000
     12       8.9088      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.9717      1.00000
      2      -5.6339      1.00000
      3      -3.6054      1.00000
      4      -0.8424      1.00000
      5       0.5474      1.00000
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      8       3.9729     -0.00000
      9       6.0155     -0.00000
     10       6.6016     -0.00000
     11       7.6352     -0.00000
     12       8.9083      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.9717      1.00000
      2      -5.6339      1.00000
      3      -3.6054      1.00000
      4      -0.8424      1.00000
      5       0.5474      1.00000
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      8       3.9729     -0.00000
      9       6.0155     -0.00000
     10       6.6016     -0.00000
     11       7.6352     -0.00000
     12       8.9069      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.8738      1.00000
      2      -3.5393      1.00000
      3      -2.3680      1.00000
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     10       6.7082     -0.00000
     11       7.1793     -0.00000
     12       8.0333     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8738      1.00000
      2      -3.5393      1.00000
      3      -2.3680      1.00000
      4      -1.6524      1.00000
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     10       6.7082     -0.00000
     11       7.1793     -0.00000
     12       8.0333     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.8738      1.00000
      2      -3.5393      1.00000
      3      -2.3680      1.00000
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      8       3.9066     -0.00000
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     10       6.7082     -0.00000
     11       7.1793     -0.00000
     12       8.0333     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.8738      1.00000
      2      -3.5393      1.00000
      3      -2.3680      1.00000
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      8       3.9066     -0.00000
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     10       6.7082     -0.00000
     11       7.1793     -0.00000
     12       8.0333     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8738      1.00000
      2      -3.5393      1.00000
      3      -2.3680      1.00000
      4      -1.6524      1.00000
      5      -0.9347      1.00000
      6       0.9962      1.00000
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      8       3.9066     -0.00000
      9       4.5029     -0.00000
     10       6.7082     -0.00000
     11       7.1793     -0.00000
     12       8.0333     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.8738      1.00000
      2      -3.5393      1.00000
      3      -2.3680      1.00000
      4      -1.6524      1.00000
      5      -0.9347      1.00000
      6       0.9962      1.00000
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      8       3.9066     -0.00000
      9       4.5029     -0.00000
     10       6.7082     -0.00000
     11       7.1793     -0.00000
     12       8.0333     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8541      1.00000
      2      -7.5234      1.00000
      3      -5.4959      1.00000
      4      -2.6525      1.00000
      5       0.5690      1.00000
      6       4.2272     -0.00000
      7       5.7387     -0.00000
      8       6.2030     -0.00000
      9       6.8544     -0.00000
     10       7.1707     -0.00000
     11       7.2936     -0.00000
     12       8.7306      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8541      1.00000
      2      -7.5234      1.00000
      3      -5.4959      1.00000
      4      -2.6525      1.00000
      5       0.5690      1.00000
      6       4.2272     -0.00000
      7       5.7387     -0.00000
      8       6.2030     -0.00000
      9       6.8544     -0.00000
     10       7.1707     -0.00000
     11       7.2936     -0.00000
     12       8.7306      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8541      1.00000
      2      -7.5234      1.00000
      3      -5.4959      1.00000
      4      -2.6525      1.00000
      5       0.5690      1.00000
      6       4.2272     -0.00000
      7       5.7387     -0.00000
      8       6.2030     -0.00000
      9       6.8544     -0.00000
     10       7.1707     -0.00000
     11       7.2936     -0.00000
     12       8.7306      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.3909      1.00000
      2      -6.0539      1.00000
      3      -4.0229      1.00000
      4      -1.1988      1.00000
      5       1.7877      1.00000
      6       2.7969      0.10279
      7       4.0148     -0.00000
      8       4.8284     -0.00000
      9       5.6985     -0.00000
     10       5.9361     -0.00000
     11       6.6163     -0.00000
     12       7.7956     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.3909      1.00000
      2      -6.0539      1.00000
      3      -4.0229      1.00000
      4      -1.1988      1.00000
      5       1.7877      1.00000
      6       2.7969      0.10280
      7       4.0148     -0.00000
      8       4.8284     -0.00000
      9       5.6985     -0.00000
     10       5.9361     -0.00000
     11       6.6163     -0.00000
     12       7.7956     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.3909      1.00000
      2      -6.0539      1.00000
      3      -4.0229      1.00000
      4      -1.1988      1.00000
      5       1.7877      1.00000
      6       2.7969      0.10279
      7       4.0148     -0.00000
      8       4.8284     -0.00000
      9       5.6985     -0.00000
     10       5.9361     -0.00000
     11       6.6163     -0.00000
     12       7.7956     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.3909      1.00000
      2      -6.0539      1.00000
      3      -4.0229      1.00000
      4      -1.1988      1.00000
      5       1.7877      1.00000
      6       2.7969      0.10279
      7       4.0148     -0.00000
      8       4.8284     -0.00000
      9       5.6985     -0.00000
     10       5.9361     -0.00000
     11       6.6163     -0.00000
     12       7.7956     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.3909      1.00000
      2      -6.0539      1.00000
      3      -4.0229      1.00000
      4      -1.1988      1.00000
      5       1.7877      1.00000
      6       2.7969      0.10279
      7       4.0148     -0.00000
      8       4.8284     -0.00000
      9       5.6985     -0.00000
     10       5.9361     -0.00000
     11       6.6163     -0.00000
     12       7.7956     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.3909      1.00000
      2      -6.0539      1.00000
      3      -4.0229      1.00000
      4      -1.1988      1.00000
      5       1.7877      1.00000
      6       2.7969      0.10280
      7       4.0148     -0.00000
      8       4.8284     -0.00000
      9       5.6985     -0.00000
     10       5.9361     -0.00000
     11       6.6163     -0.00000
     12       7.7956     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5041      1.00000
      2      -4.1639      1.00000
      3      -2.1565      1.00000
      4      -0.5577      1.00000
      5       0.3803      1.00000
      6       1.3215      1.00000
      7       2.9447     -0.03487
      8       3.7708     -0.00000
      9       4.4841     -0.00000
     10       5.4098     -0.00000
     11       6.1870     -0.00000
     12       7.6547     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5041      1.00000
      2      -4.1639      1.00000
      3      -2.1565      1.00000
      4      -0.5577      1.00000
      5       0.3803      1.00000
      6       1.3215      1.00000
      7       2.9447     -0.03487
      8       3.7708     -0.00000
      9       4.4841     -0.00000
     10       5.4098     -0.00000
     11       6.1870     -0.00000
     12       7.6549     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5041      1.00000
      2      -4.1639      1.00000
      3      -2.1565      1.00000
      4      -0.5577      1.00000
      5       0.3803      1.00000
      6       1.3215      1.00000
      7       2.9447     -0.03487
      8       3.7708     -0.00000
      9       4.4841     -0.00000
     10       5.4098     -0.00000
     11       6.1870     -0.00000
     12       7.6559     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5041      1.00000
      2      -4.1639      1.00000
      3      -2.1565      1.00000
      4      -0.5577      1.00000
      5       0.3803      1.00000
      6       1.3215      1.00000
      7       2.9447     -0.03487
      8       3.7708     -0.00000
      9       4.4841     -0.00000
     10       5.4098     -0.00000
     11       6.1870     -0.00000
     12       7.6557     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5041      1.00000
      2      -4.1639      1.00000
      3      -2.1565      1.00000
      4      -0.5577      1.00000
      5       0.3803      1.00000
      6       1.3215      1.00000
      7       2.9447     -0.03487
      8       3.7708     -0.00000
      9       4.4841     -0.00000
     10       5.4098     -0.00000
     11       6.1870     -0.00000
     12       7.6563     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5041      1.00000
      2      -4.1639      1.00000
      3      -2.1565      1.00000
      4      -0.5577      1.00000
      5       0.3803      1.00000
      6       1.3215      1.00000
      7       2.9447     -0.03487
      8       3.7708     -0.00000
      9       4.4841     -0.00000
     10       5.4098     -0.00000
     11       6.1870     -0.00000
     12       7.6553     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2248      1.00000
      2      -3.1705      1.00000
      3      -1.9192      1.00000
      4      -1.8680      1.00000
      5      -0.2066      1.00000
      6       0.6804      1.00000
      7       2.8717     -0.01507
      8       3.1263     -0.00402
      9       4.3177     -0.00000
     10       5.6115     -0.00000
     11       5.9900     -0.00000
     12       6.4345     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2248      1.00000
      2      -3.1705      1.00000
      3      -1.9192      1.00000
      4      -1.8680      1.00000
      5      -0.2066      1.00000
      6       0.6804      1.00000
      7       2.8717     -0.01507
      8       3.1263     -0.00402
      9       4.3177     -0.00000
     10       5.6115     -0.00000
     11       5.9900     -0.00000
     12       6.4345     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2248      1.00000
      2      -3.1705      1.00000
      3      -1.9192      1.00000
      4      -1.8680      1.00000
      5      -0.2066      1.00000
      6       0.6804      1.00000
      7       2.8717     -0.01507
      8       3.1263     -0.00402
      9       4.3177     -0.00000
     10       5.6115     -0.00000
     11       5.9900     -0.00000
     12       6.4345     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7144      1.00000
      2      -4.3732      1.00000
      3      -2.3548      1.00000
      4       0.3141      1.00000
      5       1.5941      1.00000
      6       1.8972      1.00000
      7       2.9954     -0.02572
      8       3.2735     -0.00014
      9       4.0207     -0.00000
     10       4.8107     -0.00000
     11       5.6455     -0.00000
     12       7.2787     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7144      1.00000
      2      -4.3732      1.00000
      3      -2.3548      1.00000
      4       0.3141      1.00000
      5       1.5941      1.00000
      6       1.8972      1.00000
      7       2.9954     -0.02572
      8       3.2735     -0.00014
      9       4.0207     -0.00000
     10       4.8107     -0.00000
     11       5.6455     -0.00000
     12       7.2787     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7144      1.00000
      2      -4.3732      1.00000
      3      -2.3548      1.00000
      4       0.3141      1.00000
      5       1.5941      1.00000
      6       1.8972      1.00000
      7       2.9954     -0.02572
      8       3.2735     -0.00014
      9       4.0207     -0.00000
     10       4.8107     -0.00000
     11       5.6455     -0.00000
     12       7.2787     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6167      1.00000
      2      -2.2874      1.00000
      3      -1.1240      1.00000
      4      -0.4454      1.00000
      5       0.2847      1.00000
      6       1.2660      1.00000
      7       2.1384      1.00037
      8       2.2699      1.00598
      9       3.5240     -0.00000
     10       4.8183     -0.00000
     11       5.4685     -0.00000
     12       5.7603     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6167      1.00000
      2      -2.2874      1.00000
      3      -1.1240      1.00000
      4      -0.4454      1.00000
      5       0.2847      1.00000
      6       1.2660      1.00000
      7       2.1384      1.00037
      8       2.2699      1.00598
      9       3.5240     -0.00000
     10       4.8183     -0.00000
     11       5.4685     -0.00000
     12       5.7603     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6167      1.00000
      2      -2.2874      1.00000
      3      -1.1240      1.00000
      4      -0.4454      1.00000
      5       0.2847      1.00000
      6       1.2660      1.00000
      7       2.1384      1.00037
      8       2.2699      1.00598
      9       3.5240     -0.00000
     10       4.8183     -0.00000
     11       5.4685     -0.00000
     12       5.7603     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6167      1.00000
      2      -2.2874      1.00000
      3      -1.1240      1.00000
      4      -0.4454      1.00000
      5       0.2847      1.00000
      6       1.2660      1.00000
      7       2.1384      1.00037
      8       2.2699      1.00598
      9       3.5240     -0.00000
     10       4.8183     -0.00000
     11       5.4685     -0.00000
     12       5.7603     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6167      1.00000
      2      -2.2874      1.00000
      3      -1.1240      1.00000
      4      -0.4454      1.00000
      5       0.2847      1.00000
      6       1.2660      1.00000
      7       2.1384      1.00037
      8       2.2699      1.00598
      9       3.5240     -0.00000
     10       4.8183     -0.00000
     11       5.4685     -0.00000
     12       5.7603     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6167      1.00000
      2      -2.2874      1.00000
      3      -1.1240      1.00000
      4      -0.4454      1.00000
      5       0.2847      1.00000
      6       1.2660      1.00000
      7       2.1384      1.00037
      8       2.2699      1.00598
      9       3.5240     -0.00000
     10       4.8183     -0.00000
     11       5.4685     -0.00000
     12       5.7603     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.3918      1.00000
      2      -1.2936      1.00000
      3      -1.2935      1.00000
      4      -0.0872      1.00000
      5      -0.0844      1.00000
      6      -0.0627      1.00000
      7       1.6792      1.00000
      8       1.6794      1.00000
      9       3.1604     -0.00204
     10       4.9024     -0.00000
     11       5.2638     -0.00000
     12       5.2656     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.085  13.803  -0.000  -0.002  -0.000  -0.000  -0.007  -0.000
 13.803  23.557  -0.000  -0.004  -0.000  -0.000  -0.011  -0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000  -0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.011  -0.000   5.471  -0.000  -0.000  15.782  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.085  13.803   0.000  -0.002  -0.000   0.000  -0.007  -0.000
 13.803  23.557   0.000  -0.004  -0.000   0.000  -0.011  -0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.011  -0.000   5.471  -0.000  -0.000  15.782  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
115.962 -61.934   0.000  -0.121  -0.000  -0.000  -0.017   0.000
-61.934  33.079  -0.000   0.055   0.000   0.000   0.010  -0.000
  0.000  -0.000   2.111   0.000  -0.000  -0.327  -0.000   0.000
 -0.121   0.055   0.000   1.671   0.000  -0.000  -0.257  -0.000
 -0.000   0.000  -0.000   0.000   2.111   0.000  -0.000  -0.327
 -0.000   0.000  -0.327  -0.000   0.000   0.051   0.000  -0.000
 -0.017   0.010  -0.000  -0.257  -0.000   0.000   0.040   0.000
  0.000  -0.000   0.000  -0.000  -0.327  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time    263.2185: real time    265.0400
    FORNL :  cpu time      0.3720: real time      0.3770
    FORCOR:  cpu time      1.8752: real time      1.8859
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.860E-06 -.152E-05 0.156E+03   0.504E-13 0.298E-13 -.155E+03   -.973E-06 0.180E-05 -.119E+01
   0.165E-05 0.599E-06 0.525E+02   -.147E-12 -.849E-13 -.524E+02   -.158E-05 -.597E-06 -.141E-01
   0.892E-06 0.916E-06 -.526E+02   0.145E-12 0.864E-13 0.524E+02   -.124E-05 -.651E-06 0.272E-01
   0.283E-05 -.406E-06 -.156E+03   -.485E-13 -.265E-13 0.155E+03   -.298E-05 0.731E-06 0.117E+01
 -----------------------------------------------------------------------------------------------
   0.676E-05 -.359E-06 0.234E-02   0.721E-15 0.484E-14 0.000E+00   -.677E-05 0.128E-05 -.314E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000     -0.019027
      1.42873      0.82488      2.34292        -0.000000     -0.000000      0.110345
      2.85746      1.64976      4.65639         0.000001      0.000001     -0.103533
      0.00000      0.00000      7.00193        -0.000000     -0.000000      0.012215
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000001     -0.000976


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.94254358 eV

  energy  without entropy=      -10.93980620  energy(sigma->0) =      -10.94163112
 
 d Force = 0.3136596E-02[ 0.213E-02, 0.414E-02]  d Energy = 0.3202644E-02-0.660E-04
 d Force =-0.6201542E+00[-0.625E+00,-0.616E+00]  d Ewald  =-0.6201565E+00 0.229E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.8708: real time      1.8818


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.111E-02   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.0339
 eigenvalue spectrum of G is  2.0339


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0054: real time      0.0575
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0486: real time      0.0489
    POTLOK:  cpu time      1.8648: real time      1.8758
    EDDIAG:  cpu time    320.1451: real time    322.8150
    CHARGE:  cpu time      0.2013: real time      0.2031
 writing wavefunctions
     LOOP+:  cpu time   4781.6316: real time   4820.3460


--------------------------------------- Iteration      3(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6515: real time      0.6581
    SETDIJ:  cpu time      1.2421: real time      1.2475
    TRIAL :  cpu time    320.5794: real time    323.2133
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2011: real time      0.2029
    --------------------------------------------
      LOOP:  cpu time    322.6836: real time    325.3323

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4244262E-02  (-0.2984877E-02)
 number of electron      12.0000000 magnetization      -0.0000278
 augmentation part       -0.0012823 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       279.14116830
  -Hartree energ DENC   =      -510.93939271
  -exchange      EXHF   =        26.50123193
  -V(xc)+E(xc)   XCENC  =       -66.88706845
  PAW double counting   =     81152.40854752   -81071.64329687
  entropy T*S    EENTRO =        -0.00334317
  eigenvalues    EBANDS =       -34.42558187
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93829117 eV

  energy without entropy =      -10.93494800  energy(sigma->0) =      -10.93717678
  exchange ACFDT corr.  =        -0.00442284  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6490
    SETDIJ:  cpu time      1.2375: real time      1.2430
    TRIAL :  cpu time    320.8260: real time    323.4595
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2021: real time      0.2038
    --------------------------------------------
      LOOP:  cpu time    322.9128: real time    325.5591

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2462119E-02  (-0.2354344E-02)
 number of electron      12.0000000 magnetization      -0.0000273
 augmentation part       -0.0012689 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       279.14116830
  -Hartree energ DENC   =      -510.80782428
  -exchange      EXHF   =        26.49932835
  -V(xc)+E(xc)   XCENC  =       -66.88791712
  PAW double counting   =     81150.25975195   -81069.49438964
  entropy T*S    EENTRO =        -0.00335449
  eigenvalues    EBANDS =       -34.55696084
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94075329 eV

  energy without entropy =      -10.93739880  energy(sigma->0) =      -10.93963513
  exchange ACFDT corr.  =        -0.00442833  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6438: real time      0.6495
    SETDIJ:  cpu time      1.2344: real time      1.2398
    TRIAL :  cpu time    321.5171: real time    324.1582
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2015: real time      0.2032
    --------------------------------------------
      LOOP:  cpu time    323.6003: real time    326.2542

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1692277E-02  (-0.9442783E-03)
 number of electron      12.0000000 magnetization      -0.0000269
 augmentation part       -0.0012644 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       279.14116830
  -Hartree energ DENC   =      -510.64357403
  -exchange      EXHF   =        26.49748065
  -V(xc)+E(xc)   XCENC  =       -66.88877705
  PAW double counting   =     81146.14206389   -81065.37662759
  entropy T*S    EENTRO =        -0.00336438
  eigenvalues    EBANDS =       -34.72025840
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94244557 eV

  energy without entropy =      -10.93908119  energy(sigma->0) =      -10.94132411
  exchange ACFDT corr.  =        -0.00443158  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6445: real time      0.6500
    SETDIJ:  cpu time      1.2365: real time      1.2418
    TRIAL :  cpu time    321.6502: real time    324.2941
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2016: real time      0.2035
    --------------------------------------------
      LOOP:  cpu time    323.7363: real time    326.3929

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6296054E-03  (-0.4071980E-03)
 number of electron      12.0000000 magnetization      -0.0000265
 augmentation part       -0.0012632 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       279.14116830
  -Hartree energ DENC   =      -510.52856266
  -exchange      EXHF   =        26.49690752
  -V(xc)+E(xc)   XCENC  =       -66.88915454
  PAW double counting   =     81142.59865265   -81061.83326994
  entropy T*S    EENTRO =        -0.00337644
  eigenvalues    EBANDS =       -34.83488527
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94307518 eV

  energy without entropy =      -10.93969873  energy(sigma->0) =      -10.94194969
  exchange ACFDT corr.  =        -0.00443248  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6487
    SETDIJ:  cpu time      1.2306: real time      1.2359
    TRIAL :  cpu time    320.5175: real time    323.1428
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2014: real time      0.2032
    --------------------------------------------
      LOOP:  cpu time    322.5963: real time    325.2342

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2978567E-03  (-0.2718668E-03)
 number of electron      12.0000000 magnetization      -0.0000262
 augmentation part       -0.0012609 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       279.14116830
  -Hartree energ DENC   =      -510.49880350
  -exchange      EXHF   =        26.49749401
  -V(xc)+E(xc)   XCENC  =       -66.88905452
  PAW double counting   =     81142.87224499   -81062.10689250
  entropy T*S    EENTRO =        -0.00339178
  eigenvalues    EBANDS =       -34.86558652
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94337303 eV

  energy without entropy =      -10.93998126  energy(sigma->0) =      -10.94224244
  exchange ACFDT corr.  =        -0.00443602  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6430: real time      0.6485
    SETDIJ:  cpu time      1.2321: real time      1.2374
    TRIAL :  cpu time    320.4756: real time    323.1148
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2021: real time      0.2039
    --------------------------------------------
      LOOP:  cpu time    322.5563: real time    325.2081

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2121515E-03  (-0.1713961E-03)
 number of electron      12.0000000 magnetization      -0.0000258
 augmentation part       -0.0012576 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       279.14116830
  -Hartree energ DENC   =      -510.53849841
  -exchange      EXHF   =        26.49858506
  -V(xc)+E(xc)   XCENC  =       -66.88871380
  PAW double counting   =     81147.94412451   -81067.17890835
  entropy T*S    EENTRO =        -0.00340744
  eigenvalues    EBANDS =       -34.82738387
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94358518 eV

  energy without entropy =      -10.94017774  energy(sigma->0) =      -10.94244937
  exchange ACFDT corr.  =        -0.00444454  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6437: real time      0.6492
    SETDIJ:  cpu time      1.2271: real time      1.2325
    TRIAL :  cpu time    320.8812: real time    323.5137
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2013: real time      0.2031
    --------------------------------------------
      LOOP:  cpu time    322.9569: real time    325.6021

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1311342E-03  (-0.9323934E-04)
 number of electron      12.0000000 magnetization      -0.0000255
 augmentation part       -0.0012522 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       279.14116830
  -Hartree energ DENC   =      -510.60187962
  -exchange      EXHF   =        26.49959195
  -V(xc)+E(xc)   XCENC  =       -66.88836673
  PAW double counting   =     81155.25227170   -81074.48703859
  entropy T*S    EENTRO =        -0.00342000
  eigenvalues    EBANDS =       -34.76548904
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94371632 eV

  energy without entropy =      -10.94029631  energy(sigma->0) =      -10.94257632
  exchange ACFDT corr.  =        -0.00445569  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6432: real time      0.6486
    SETDIJ:  cpu time      1.2326: real time      1.2379
    TRIAL :  cpu time    321.3074: real time    323.9382
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2009: real time      0.2026
    --------------------------------------------
      LOOP:  cpu time    323.3878: real time    326.0310

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7113094E-04  (-0.5267283E-04)
 number of electron      12.0000000 magnetization      -0.0000251
 augmentation part       -0.0012449 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       279.14116830
  -Hartree energ DENC   =      -510.64902828
  -exchange      EXHF   =        26.50020160
  -V(xc)+E(xc)   XCENC  =       -66.88814831
  PAW double counting   =     81164.68921256   -81083.92400798
  entropy T*S    EENTRO =        -0.00342842
  eigenvalues    EBANDS =       -34.71919849
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94378745 eV

  energy without entropy =      -10.94035903  energy(sigma->0) =      -10.94264464
  exchange ACFDT corr.  =        -0.00446574  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   9)  ---------------------------------------


    POTLOK:  cpu time      0.6430: real time      0.6485
    SETDIJ:  cpu time      1.2337: real time      1.2390
    TRIAL :  cpu time    320.7775: real time    323.4035
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2015: real time      0.2032
    --------------------------------------------
      LOOP:  cpu time    322.8596: real time    325.4981

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4195045E-04  (-0.3414463E-04)
 number of electron      12.0000000 magnetization      -0.0000247
 augmentation part       -0.0012360 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       279.14116830
  -Hartree energ DENC   =      -510.66338612
  -exchange      EXHF   =        26.50034293
  -V(xc)+E(xc)   XCENC  =       -66.88809149
  PAW double counting   =     81174.92638450   -81094.16114896
  entropy T*S    EENTRO =        -0.00343415
  eigenvalues    EBANDS =       -34.70510329
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94382940 eV

  energy without entropy =      -10.94039525  energy(sigma->0) =      -10.94268468
  exchange ACFDT corr.  =        -0.00447292  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  10)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6487
    SETDIJ:  cpu time      1.2331: real time      1.2384
    TRIAL :  cpu time    320.4922: real time    323.1115
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2014: real time      0.2031
    --------------------------------------------
      LOOP:  cpu time    322.5733: real time    325.2053

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2790458E-04  (-0.2166859E-04)
 number of electron      12.0000000 magnetization      -0.0000243
 augmentation part       -0.0012270 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       279.14116830
  -Hartree energ DENC   =      -510.65328812
  -exchange      EXHF   =        26.50017127
  -V(xc)+E(xc)   XCENC  =       -66.88814387
  PAW double counting   =     81185.63821630   -81104.87293632
  entropy T*S    EENTRO =        -0.00343924
  eigenvalues    EBANDS =       -34.71504387
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94385730 eV

  energy without entropy =      -10.94041806  energy(sigma->0) =      -10.94271089
  exchange ACFDT corr.  =        -0.00447798  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  11)  ---------------------------------------


    POTLOK:  cpu time      0.6440: real time      0.6496
    SETDIJ:  cpu time      1.2344: real time      1.2397
    TRIAL :  cpu time    321.2316: real time    323.8622
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2014: real time      0.2031
    --------------------------------------------
      LOOP:  cpu time    323.3149: real time    325.9582

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1744732E-04  (-0.1227086E-04)
 number of electron      12.0000000 magnetization      -0.0000239
 augmentation part       -0.0012196 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       279.14116830
  -Hartree energ DENC   =      -510.63739686
  -exchange      EXHF   =        26.49993599
  -V(xc)+E(xc)   XCENC  =       -66.88822270
  PAW double counting   =     81196.21966879   -81115.45437034
  entropy T*S    EENTRO =        -0.00344474
  eigenvalues    EBANDS =       -34.73065184
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94387475 eV

  energy without entropy =      -10.94043001  energy(sigma->0) =      -10.94272651
  exchange ACFDT corr.  =        -0.00448252  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(  12)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6489
    SETDIJ:  cpu time      1.2265: real time      1.2316
    TRIAL :  cpu time    320.6293: real time    323.2628
    CORREC:  cpu time      0.0029: real time      0.0029
    EDDIAG:  cpu time    320.7402: real time    323.4543
    CHARGE:  cpu time      0.2007: real time      0.2024
    --------------------------------------------
      LOOP:  cpu time    643.4436: real time    648.8037

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9786498E-05  (-0.6631313E-05)
 number of electron      12.0000000 magnetization      -0.0000236
 augmentation part       -0.0012142 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       279.14116830
  -Hartree energ DENC   =      -510.62876069
  -exchange      EXHF   =        26.49983179
  -V(xc)+E(xc)   XCENC  =       -66.88826748
  PAW double counting   =     81205.86002441   -81125.09471715
  entropy T*S    EENTRO =        -0.00345042
  eigenvalues    EBANDS =       -34.73913501
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94388454 eV

  energy without entropy =      -10.94043412  energy(sigma->0) =      -10.94273440
  exchange ACFDT corr.  =        -0.00448738  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   1.0623


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4544       2 -70.3688       3 -70.3695       4 -70.4553
 
 
 
 E-fermi :   2.6936     XC(G=0):  -4.7778     alpha+bet : -8.1680

 Fermi energy:         2.6935604878

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3640      1.00000
      2      -9.9964      1.00000
      3      -8.0379      1.00000
      4      -5.2049      1.00000
      5      -1.9118      1.00000
      6       2.0729      1.00005
      7       4.5111     -0.00000
      8       6.5219     -0.00000
      9       6.7112     -0.00000
     10      10.8484      0.00000
     11      10.8579      0.00000
     12      15.5323      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1558      1.00000
      2      -9.7873      1.00000
      3      -7.8276      1.00000
      4      -4.9900      1.00000
      5      -1.7014      1.00000
      6       2.2803      1.00623
      7       4.6889     -0.00000
      8       6.6952     -0.00000
      9       6.8805     -0.00000
     10      10.9620      0.00000
     11      11.0107      0.00000
     12      12.6203      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1558      1.00000
      2      -9.7873      1.00000
      3      -7.8276      1.00000
      4      -4.9900      1.00000
      5      -1.7014      1.00000
      6       2.2803      1.00623
      7       4.6889     -0.00000
      8       6.6952     -0.00000
      9       6.8805     -0.00000
     10      10.9620      0.00000
     11      11.0107      0.00000
     12      12.6203      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1558      1.00000
      2      -9.7873      1.00000
      3      -7.8276      1.00000
      4      -4.9900      1.00000
      5      -1.7014      1.00000
      6       2.2803      1.00623
      7       4.6889     -0.00000
      8       6.6952     -0.00000
      9       6.8805     -0.00000
     10      10.9620      0.00000
     11      11.0107      0.00000
     12      12.6203      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5311      1.00000
      2      -9.1600      1.00000
      3      -7.1964      1.00000
      4      -4.3472      1.00000
      5      -1.0728      1.00000
      6       2.8780     -0.01388
      7       5.2107     -0.00000
      8       7.1842     -0.00000
      9       7.3545     -0.00000
     10       9.1138      0.00000
     11      10.0833      0.00000
     12      11.5681      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5311      1.00000
      2      -9.1600      1.00000
      3      -7.1964      1.00000
      4      -4.3472      1.00000
      5      -1.0728      1.00000
      6       2.8780     -0.01388
      7       5.2107     -0.00000
      8       7.1842     -0.00000
      9       7.3545     -0.00000
     10       9.1138      0.00000
     11      10.0833      0.00000
     12      11.5671      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5311      1.00000
      2      -9.1600      1.00000
      3      -7.1964      1.00000
      4      -4.3472      1.00000
      5      -1.0728      1.00000
      6       2.8780     -0.01388
      7       5.2107     -0.00000
      8       7.1842     -0.00000
      9       7.3545     -0.00000
     10       9.1138      0.00000
     11      10.0833      0.00000
     12      11.5670      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4891      1.00000
      2      -8.1132      1.00000
      3      -6.1437      1.00000
      4      -3.2810      1.00000
      5      -0.0390      1.00000
      6       3.7449     -0.00000
      7       5.3967     -0.00000
      8       6.2465     -0.00000
      9       6.7564     -0.00000
     10       8.0959     -0.00000
     11       8.2377      0.00000
     12       8.6118      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4891      1.00000
      2      -8.1132      1.00000
      3      -6.1437      1.00000
      4      -3.2810      1.00000
      5      -0.0390      1.00000
      6       3.7449     -0.00000
      7       5.3967     -0.00000
      8       6.2465     -0.00000
      9       6.7564     -0.00000
     10       8.0959     -0.00000
     11       8.2377      0.00000
     12       8.6118      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4891      1.00000
      2      -8.1132      1.00000
      3      -6.1437      1.00000
      4      -3.2810      1.00000
      5      -0.0390      1.00000
      6       3.7449     -0.00000
      7       5.3967     -0.00000
      8       6.2465     -0.00000
      9       6.7564     -0.00000
     10       8.0959     -0.00000
     11       8.2377      0.00000
     12       8.6118      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0277      1.00000
      2      -6.6448      1.00000
      3      -4.6701      1.00000
      4      -1.8141      1.00000
      5       1.2059      1.00000
      6       2.1970      1.00126
      7       3.4828     -0.00000
      8       5.2223     -0.00000
      9       5.3957     -0.00000
     10       7.3758     -0.00000
     11       7.8730     -0.00000
     12      10.3986      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0277      1.00000
      2      -6.6448      1.00000
      3      -4.6701      1.00000
      4      -1.8141      1.00000
      5       1.2059      1.00000
      6       2.1970      1.00126
      7       3.4828     -0.00000
      8       5.2223     -0.00000
      9       5.3957     -0.00000
     10       7.3758     -0.00000
     11       7.8730     -0.00000
     12      10.3988      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0277      1.00000
      2      -6.6448      1.00000
      3      -4.6701      1.00000
      4      -1.8141      1.00000
      5       1.2059      1.00000
      6       2.1970      1.00126
      7       3.4828     -0.00000
      8       5.2223     -0.00000
      9       5.3957     -0.00000
     10       7.3758     -0.00000
     11       7.8730     -0.00000
     12      10.3991      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1432      1.00000
      2      -4.7545      1.00000
      3      -2.7960      1.00000
      4      -1.1851      1.00000
      5      -0.1962      1.00000
      6       0.7420      1.00000
      7       2.3845      1.02560
      8       3.3822     -0.00001
      9       5.0832     -0.00000
     10       6.8880     -0.00000
     11       7.8838     -0.00000
     12       9.8994      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1432      1.00000
      2      -4.7545      1.00000
      3      -2.7960      1.00000
      4      -1.1851      1.00000
      5      -0.1962      1.00000
      6       0.7420      1.00000
      7       2.3845      1.02560
      8       3.3822     -0.00001
      9       5.0832     -0.00000
     10       6.8880     -0.00000
     11       7.8838     -0.00000
     12       9.8990      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1432      1.00000
      2      -4.7545      1.00000
      3      -2.7960      1.00000
      4      -1.1851      1.00000
      5      -0.1962      1.00000
      6       0.7420      1.00000
      7       2.3845      1.02560
      8       3.3822     -0.00001
      9       5.0832     -0.00000
     10       6.8880     -0.00000
     11       7.8838     -0.00000
     12       9.8983      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8553      1.00000
      2      -3.8184      1.00000
      3      -2.5082      1.00000
      4      -2.4466      1.00000
      5      -0.8206      1.00000
      6       0.0407      1.00000
      7       2.3895      1.02662
      8       2.7494      0.27436
      9       5.2685     -0.00000
     10       5.7066     -0.00000
     11       8.4915      0.00000
     12       9.6105      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8553      1.00000
      2      -3.8184      1.00000
      3      -2.5082      1.00000
      4      -2.4466      1.00000
      5      -0.8206      1.00000
      6       0.0407      1.00000
      7       2.3895      1.02662
      8       2.7494      0.27436
      9       5.2685     -0.00000
     10       5.7066     -0.00000
     11       8.4915      0.00000
     12       9.6688      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8553      1.00000
      2      -3.8184      1.00000
      3      -2.5082      1.00000
      4      -2.4466      1.00000
      5      -0.8206      1.00000
      6       0.0407      1.00000
      7       2.3895      1.02662
      8       2.7494      0.27436
      9       5.2685     -0.00000
     10       5.7066     -0.00000
     11       8.4915      0.00000
     12       9.3940      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7394      1.00000
      2      -9.3691      1.00000
      3      -7.4068      1.00000
      4      -4.5612      1.00000
      5      -1.2818      1.00000
      6       2.6831      0.55077
      7       5.0397     -0.00000
      8       7.0341     -0.00000
      9       7.2075     -0.00000
     10      10.7341      0.00000
     11      10.8279      0.00000
     12      11.4030      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7394      1.00000
      2      -9.3691      1.00000
      3      -7.4068      1.00000
      4      -4.5612      1.00000
      5      -1.2818      1.00000
      6       2.6831      0.55077
      7       5.0397     -0.00000
      8       7.0341     -0.00000
      9       7.2075     -0.00000
     10      10.7341      0.00000
     11      10.8282      0.00000
     12      11.4031      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7394      1.00000
      2      -9.3691      1.00000
      3      -7.4068      1.00000
      4      -4.5612      1.00000
      5      -1.2818      1.00000
      6       2.6831      0.55077
      7       5.0397     -0.00000
      8       7.0341     -0.00000
      9       7.2075     -0.00000
     10      10.7341      0.00000
     11      10.8279      0.00000
     12      11.4026      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9060      1.00000
      2      -8.5321      1.00000
      3      -6.5649      1.00000
      4      -3.7064      1.00000
      5      -0.4491      1.00000
      6       3.4390     -0.00000
      7       5.6960     -0.00000
      8       7.1705     -0.00000
      9       7.7347     -0.00000
     10       8.1516     -0.00000
     11       8.5624      0.00000
     12       9.5912      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9060      1.00000
      2      -8.5321      1.00000
      3      -6.5649      1.00000
      4      -3.7064      1.00000
      5      -0.4491      1.00000
      6       3.4390     -0.00000
      7       5.6960     -0.00000
      8       7.1705     -0.00000
      9       7.7347     -0.00000
     10       8.1516     -0.00000
     11       8.5619      0.00000
     12       9.6117      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9060      1.00000
      2      -8.5321      1.00000
      3      -6.5649      1.00000
      4      -3.7064      1.00000
      5      -0.4491      1.00000
      6       3.4390     -0.00000
      7       5.6960     -0.00000
      8       7.1705     -0.00000
      9       7.7347     -0.00000
     10       8.1516     -0.00000
     11       8.5618      0.00000
     12       9.5825      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9060      1.00000
      2      -8.5321      1.00000
      3      -6.5649      1.00000
      4      -3.7064      1.00000
      5      -0.4491      1.00000
      6       3.4390     -0.00000
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      8       7.1705     -0.00000
      9       7.7347     -0.00000
     10       8.1516     -0.00000
     11       8.5626      0.00000
     12       9.5947      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9060      1.00000
      2      -8.5321      1.00000
      3      -6.5649      1.00000
      4      -3.7064      1.00000
      5      -0.4491      1.00000
      6       3.4390     -0.00000
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      8       7.1705     -0.00000
      9       7.7347     -0.00000
     10       8.1516     -0.00000
     11       8.5619      0.00000
     12       9.5938      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9060      1.00000
      2      -8.5321      1.00000
      3      -6.5649      1.00000
      4      -3.7064      1.00000
      5      -0.4491      1.00000
      6       3.4390     -0.00000
      7       5.6960     -0.00000
      8       7.1704     -0.00000
      9       7.7347     -0.00000
     10       8.1520     -0.00000
     11       8.5681      0.00000
     12       9.7392      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6545      1.00000
      2      -7.2745      1.00000
      3      -5.3013      1.00000
      4      -2.4353      1.00000
      5       0.7614      1.00000
      6       3.6521     -0.00000
      7       4.7302     -0.00000
      8       5.3553     -0.00000
      9       6.7159     -0.00000
     10       7.0891     -0.00000
     11       8.2228      0.00000
     12       9.0364      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6545      1.00000
      2      -7.2745      1.00000
      3      -5.3013      1.00000
      4      -2.4353      1.00000
      5       0.7614      1.00000
      6       3.6521     -0.00000
      7       4.7302     -0.00000
      8       5.3553     -0.00000
      9       6.7159     -0.00000
     10       7.0891     -0.00000
     11       8.2228      0.00000
     12       9.0364      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6545      1.00000
      2      -7.2745      1.00000
      3      -5.3013      1.00000
      4      -2.4353      1.00000
      5       0.7614      1.00000
      6       3.6521     -0.00000
      7       4.7302     -0.00000
      8       5.3553     -0.00000
      9       6.7159     -0.00000
     10       7.0891     -0.00000
     11       8.2228      0.00000
     12       9.0364      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6545      1.00000
      2      -7.2745      1.00000
      3      -5.3013      1.00000
      4      -2.4353      1.00000
      5       0.7614      1.00000
      6       3.6521     -0.00000
      7       4.7302     -0.00000
      8       5.3553     -0.00000
      9       6.7159     -0.00000
     10       7.0891     -0.00000
     11       8.2228      0.00000
     12       9.0364      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6545      1.00000
      2      -7.2745      1.00000
      3      -5.3013      1.00000
      4      -2.4353      1.00000
      5       0.7614      1.00000
      6       3.6521     -0.00000
      7       4.7302     -0.00000
      8       5.3553     -0.00000
      9       6.7159     -0.00000
     10       7.0891     -0.00000
     11       8.2228      0.00000
     12       9.0364      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6545      1.00000
      2      -7.2745      1.00000
      3      -5.3013      1.00000
      4      -2.4353      1.00000
      5       0.7614      1.00000
      6       3.6521     -0.00000
      7       4.7302     -0.00000
      8       5.3553     -0.00000
      9       6.7159     -0.00000
     10       7.0891     -0.00000
     11       8.2228      0.00000
     12       9.0364      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -6.9817      1.00000
      2      -5.5942      1.00000
      3      -3.6215      1.00000
      4      -0.8356      1.00000
      5       0.5386      1.00000
      6       1.9479      1.00000
      7       2.7052      0.45311
      8       3.9558     -0.00000
      9       6.0239     -0.00000
     10       6.6107     -0.00000
     11       7.6322     -0.00000
     12       8.9599      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.9817      1.00000
      2      -5.5942      1.00000
      3      -3.6215      1.00000
      4      -0.8356      1.00000
      5       0.5386      1.00000
      6       1.9479      1.00000
      7       2.7052      0.45310
      8       3.9558     -0.00000
      9       6.0239     -0.00000
     10       6.6107     -0.00000
     11       7.6322     -0.00000
     12       8.9603      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.9817      1.00000
      2      -5.5942      1.00000
      3      -3.6215      1.00000
      4      -0.8356      1.00000
      5       0.5386      1.00000
      6       1.9479      1.00000
      7       2.7052      0.45310
      8       3.9558     -0.00000
      9       6.0239     -0.00000
     10       6.6107     -0.00000
     11       7.6322     -0.00000
     12       8.9603      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -6.9817      1.00000
      2      -5.5942      1.00000
      3      -3.6215      1.00000
      4      -0.8356      1.00000
      5       0.5386      1.00000
      6       1.9479      1.00000
      7       2.7052      0.45311
      8       3.9558     -0.00000
      9       6.0239     -0.00000
     10       6.6107     -0.00000
     11       7.6322     -0.00000
     12       8.9604      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.9817      1.00000
      2      -5.5942      1.00000
      3      -3.6215      1.00000
      4      -0.8356      1.00000
      5       0.5386      1.00000
      6       1.9479      1.00000
      7       2.7052      0.45310
      8       3.9558     -0.00000
      9       6.0239     -0.00000
     10       6.6107     -0.00000
     11       7.6322     -0.00000
     12       8.9603      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.9817      1.00000
      2      -5.5942      1.00000
      3      -3.6215      1.00000
      4      -0.8356      1.00000
      5       0.5386      1.00000
      6       1.9479      1.00000
      7       2.7052      0.45310
      8       3.9558     -0.00000
      9       6.0239     -0.00000
     10       6.6107     -0.00000
     11       7.6322     -0.00000
     12       8.9604      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.8847      1.00000
      2      -3.4992      1.00000
      3      -2.3802      1.00000
      4      -1.6587      1.00000
      5      -0.9045      1.00000
      6       0.9818      1.00000
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      8       3.9117     -0.00000
      9       4.5079     -0.00000
     10       6.7102     -0.00000
     11       7.1744     -0.00000
     12       8.0441     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8847      1.00000
      2      -3.4992      1.00000
      3      -2.3802      1.00000
      4      -1.6587      1.00000
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      8       3.9117     -0.00000
      9       4.5079     -0.00000
     10       6.7102     -0.00000
     11       7.1744     -0.00000
     12       8.0441     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.8847      1.00000
      2      -3.4992      1.00000
      3      -2.3802      1.00000
      4      -1.6587      1.00000
      5      -0.9045      1.00000
      6       0.9818      1.00000
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      8       3.9117     -0.00000
      9       4.5079     -0.00000
     10       6.7102     -0.00000
     11       7.1744     -0.00000
     12       8.0441     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.8847      1.00000
      2      -3.4992      1.00000
      3      -2.3802      1.00000
      4      -1.6587      1.00000
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      8       3.9117     -0.00000
      9       4.5079     -0.00000
     10       6.7102     -0.00000
     11       7.1744     -0.00000
     12       8.0441     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8847      1.00000
      2      -3.4992      1.00000
      3      -2.3802      1.00000
      4      -1.6587      1.00000
      5      -0.9045      1.00000
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      8       3.9117     -0.00000
      9       4.5079     -0.00000
     10       6.7102     -0.00000
     11       7.1744     -0.00000
     12       8.0441     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.8847      1.00000
      2      -3.4992      1.00000
      3      -2.3802      1.00000
      4      -1.6587      1.00000
      5      -0.9045      1.00000
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      8       3.9117     -0.00000
      9       4.5079     -0.00000
     10       6.7102     -0.00000
     11       7.1744     -0.00000
     12       8.0441     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8633      1.00000
      2      -7.4842      1.00000
      3      -5.5118      1.00000
      4      -2.6449      1.00000
      5       0.5726      1.00000
      6       4.2343     -0.00000
      7       5.7359     -0.00000
      8       6.1921     -0.00000
      9       6.8421     -0.00000
     10       7.2060     -0.00000
     11       7.3329     -0.00000
     12       8.7177      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8633      1.00000
      2      -7.4842      1.00000
      3      -5.5118      1.00000
      4      -2.6449      1.00000
      5       0.5726      1.00000
      6       4.2343     -0.00000
      7       5.7359     -0.00000
      8       6.1921     -0.00000
      9       6.8421     -0.00000
     10       7.2060     -0.00000
     11       7.3329     -0.00000
     12       8.7177      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8633      1.00000
      2      -7.4842      1.00000
      3      -5.5118      1.00000
      4      -2.6449      1.00000
      5       0.5726      1.00000
      6       4.2343     -0.00000
      7       5.7359     -0.00000
      8       6.1921     -0.00000
      9       6.8421     -0.00000
     10       7.2060     -0.00000
     11       7.3329     -0.00000
     12       8.7177      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4006      1.00000
      2      -6.0143      1.00000
      3      -4.0391      1.00000
      4      -1.1914      1.00000
      5       1.7896      1.00000
      6       2.7853      0.15234
      7       4.0534     -0.00000
      8       4.8182     -0.00000
      9       5.6940     -0.00000
     10       5.9516     -0.00000
     11       6.6397     -0.00000
     12       7.7779     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4006      1.00000
      2      -6.0143      1.00000
      3      -4.0391      1.00000
      4      -1.1914      1.00000
      5       1.7896      1.00000
      6       2.7853      0.15234
      7       4.0534     -0.00000
      8       4.8182     -0.00000
      9       5.6940     -0.00000
     10       5.9516     -0.00000
     11       6.6397     -0.00000
     12       7.7779     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4006      1.00000
      2      -6.0143      1.00000
      3      -4.0391      1.00000
      4      -1.1914      1.00000
      5       1.7896      1.00000
      6       2.7853      0.15234
      7       4.0534     -0.00000
      8       4.8182     -0.00000
      9       5.6940     -0.00000
     10       5.9516     -0.00000
     11       6.6397     -0.00000
     12       7.7779     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4006      1.00000
      2      -6.0143      1.00000
      3      -4.0391      1.00000
      4      -1.1914      1.00000
      5       1.7896      1.00000
      6       2.7853      0.15234
      7       4.0534     -0.00000
      8       4.8182     -0.00000
      9       5.6940     -0.00000
     10       5.9516     -0.00000
     11       6.6397     -0.00000
     12       7.7779     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4006      1.00000
      2      -6.0143      1.00000
      3      -4.0391      1.00000
      4      -1.1914      1.00000
      5       1.7896      1.00000
      6       2.7853      0.15234
      7       4.0534     -0.00000
      8       4.8182     -0.00000
      9       5.6940     -0.00000
     10       5.9516     -0.00000
     11       6.6397     -0.00000
     12       7.7779     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4006      1.00000
      2      -6.0143      1.00000
      3      -4.0391      1.00000
      4      -1.1914      1.00000
      5       1.7896      1.00000
      6       2.7853      0.15234
      7       4.0534     -0.00000
      8       4.8182     -0.00000
      9       5.6940     -0.00000
     10       5.9516     -0.00000
     11       6.6397     -0.00000
     12       7.7779     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5146      1.00000
      2      -4.1239      1.00000
      3      -2.1723      1.00000
      4      -0.5699      1.00000
      5       0.4039      1.00000
      6       1.3408      1.00000
      7       2.9339     -0.03537
      8       3.7675     -0.00000
      9       4.4785     -0.00000
     10       5.4302     -0.00000
     11       6.2075     -0.00000
     12       7.6392     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5146      1.00000
      2      -4.1239      1.00000
      3      -2.1723      1.00000
      4      -0.5699      1.00000
      5       0.4039      1.00000
      6       1.3408      1.00000
      7       2.9339     -0.03537
      8       3.7675     -0.00000
      9       4.4785     -0.00000
     10       5.4302     -0.00000
     11       6.2075     -0.00000
     12       7.6386     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5146      1.00000
      2      -4.1239      1.00000
      3      -2.1723      1.00000
      4      -0.5699      1.00000
      5       0.4039      1.00000
      6       1.3408      1.00000
      7       2.9339     -0.03537
      8       3.7675     -0.00000
      9       4.4785     -0.00000
     10       5.4302     -0.00000
     11       6.2075     -0.00000
     12       7.6376     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5146      1.00000
      2      -4.1239      1.00000
      3      -2.1723      1.00000
      4      -0.5699      1.00000
      5       0.4039      1.00000
      6       1.3408      1.00000
      7       2.9339     -0.03537
      8       3.7675     -0.00000
      9       4.4785     -0.00000
     10       5.4302     -0.00000
     11       6.2075     -0.00000
     12       7.6376     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5146      1.00000
      2      -4.1239      1.00000
      3      -2.1723      1.00000
      4      -0.5699      1.00000
      5       0.4039      1.00000
      6       1.3408      1.00000
      7       2.9339     -0.03537
      8       3.7675     -0.00000
      9       4.4785     -0.00000
     10       5.4302     -0.00000
     11       6.2075     -0.00000
     12       7.6384     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5146      1.00000
      2      -4.1239      1.00000
      3      -2.1723      1.00000
      4      -0.5699      1.00000
      5       0.4039      1.00000
      6       1.3408      1.00000
      7       2.9339     -0.03537
      8       3.7675     -0.00000
      9       4.4785     -0.00000
     10       5.4302     -0.00000
     11       6.2075     -0.00000
     12       7.6374     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2308      1.00000
      2      -3.1880      1.00000
      3      -1.8756      1.00000
      4      -1.8322      1.00000
      5      -0.2202      1.00000
      6       0.6619      1.00000
      7       2.8826     -0.01812
      8       3.1251     -0.00466
      9       4.3169     -0.00000
     10       5.6347     -0.00000
     11       5.9910     -0.00000
     12       6.4500     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2308      1.00000
      2      -3.1880      1.00000
      3      -1.8756      1.00000
      4      -1.8322      1.00000
      5      -0.2202      1.00000
      6       0.6619      1.00000
      7       2.8826     -0.01812
      8       3.1251     -0.00466
      9       4.3169     -0.00000
     10       5.6347     -0.00000
     11       5.9910     -0.00000
     12       6.4500     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2308      1.00000
      2      -3.1880      1.00000
      3      -1.8756      1.00000
      4      -1.8322      1.00000
      5      -0.2202      1.00000
      6       0.6619      1.00000
      7       2.8826     -0.01812
      8       3.1251     -0.00466
      9       4.3169     -0.00000
     10       5.6347     -0.00000
     11       5.9910     -0.00000
     12       6.4500     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7248      1.00000
      2      -4.3332      1.00000
      3      -2.3709      1.00000
      4       0.3203      1.00000
      5       1.5887      1.00000
      6       1.8833      1.00000
      7       3.0234     -0.02080
      8       3.3098     -0.00006
      9       4.0296     -0.00000
     10       4.7983     -0.00000
     11       5.6267     -0.00000
     12       7.2926     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7248      1.00000
      2      -4.3332      1.00000
      3      -2.3709      1.00000
      4       0.3203      1.00000
      5       1.5887      1.00000
      6       1.8833      1.00000
      7       3.0234     -0.02080
      8       3.3098     -0.00006
      9       4.0296     -0.00000
     10       4.7983     -0.00000
     11       5.6267     -0.00000
     12       7.2926     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7248      1.00000
      2      -4.3332      1.00000
      3      -2.3709      1.00000
      4       0.3203      1.00000
      5       1.5887      1.00000
      6       1.8833      1.00000
      7       3.0234     -0.02080
      8       3.3098     -0.00006
      9       4.0296     -0.00000
     10       4.7983     -0.00000
     11       5.6267     -0.00000
     12       7.2926     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6280      1.00000
      2      -2.2473      1.00000
      3      -1.1360      1.00000
      4      -0.4516      1.00000
      5       0.3155      1.00000
      6       1.2526      1.00000
      7       2.1263      1.00023
      8       2.2970      1.00839
      9       3.5367     -0.00000
     10       4.8066     -0.00000
     11       5.4719     -0.00000
     12       5.7623     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6280      1.00000
      2      -2.2473      1.00000
      3      -1.1360      1.00000
      4      -0.4516      1.00000
      5       0.3155      1.00000
      6       1.2526      1.00000
      7       2.1263      1.00023
      8       2.2970      1.00839
      9       3.5367     -0.00000
     10       4.8066     -0.00000
     11       5.4719     -0.00000
     12       5.7623     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6280      1.00000
      2      -2.2473      1.00000
      3      -1.1360      1.00000
      4      -0.4516      1.00000
      5       0.3155      1.00000
      6       1.2526      1.00000
      7       2.1263      1.00023
      8       2.2970      1.00839
      9       3.5367     -0.00000
     10       4.8066     -0.00000
     11       5.4719     -0.00000
     12       5.7623     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6280      1.00000
      2      -2.2473      1.00000
      3      -1.1360      1.00000
      4      -0.4516      1.00000
      5       0.3155      1.00000
      6       1.2526      1.00000
      7       2.1263      1.00023
      8       2.2970      1.00839
      9       3.5367     -0.00000
     10       4.8066     -0.00000
     11       5.4719     -0.00000
     12       5.7623     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6280      1.00000
      2      -2.2473      1.00000
      3      -1.1360      1.00000
      4      -0.4516      1.00000
      5       0.3155      1.00000
      6       1.2526      1.00000
      7       2.1263      1.00023
      8       2.2970      1.00839
      9       3.5367     -0.00000
     10       4.8066     -0.00000
     11       5.4719     -0.00000
     12       5.7623     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6280      1.00000
      2      -2.2473      1.00000
      3      -1.1360      1.00000
      4      -0.4516      1.00000
      5       0.3155      1.00000
      6       1.2526      1.00000
      7       2.1263      1.00023
      8       2.2970      1.00839
      9       3.5367     -0.00000
     10       4.8066     -0.00000
     11       5.4719     -0.00000
     12       5.7623     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.3921      1.00000
      2      -1.3121      1.00000
      3      -1.3121      1.00000
      4      -0.0531      1.00000
      5      -0.0497      1.00000
      6      -0.0130      1.00000
      7       1.6650      1.00000
      8       1.6653      1.00000
      9       3.1408     -0.00344
     10       4.9056     -0.00000
     11       5.2728     -0.00000
     12       5.2750     -0.00000
 Fermi energy:         2.6935604878

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3640      1.00000
      2      -9.9964      1.00000
      3      -8.0379      1.00000
      4      -5.2049      1.00000
      5      -1.9118      1.00000
      6       2.0729      1.00005
      7       4.5111     -0.00000
      8       6.5219     -0.00000
      9       6.7112     -0.00000
     10      10.8484      0.00000
     11      10.8579      0.00000
     12      15.5296      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1558      1.00000
      2      -9.7873      1.00000
      3      -7.8276      1.00000
      4      -4.9900      1.00000
      5      -1.7014      1.00000
      6       2.2803      1.00623
      7       4.6889     -0.00000
      8       6.6952     -0.00000
      9       6.8805     -0.00000
     10      10.9620      0.00000
     11      11.0107      0.00000
     12      12.6203      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1558      1.00000
      2      -9.7873      1.00000
      3      -7.8276      1.00000
      4      -4.9900      1.00000
      5      -1.7014      1.00000
      6       2.2803      1.00623
      7       4.6889     -0.00000
      8       6.6952     -0.00000
      9       6.8805     -0.00000
     10      10.9620      0.00000
     11      11.0107      0.00000
     12      12.6203      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1558      1.00000
      2      -9.7873      1.00000
      3      -7.8276      1.00000
      4      -4.9900      1.00000
      5      -1.7014      1.00000
      6       2.2803      1.00623
      7       4.6889     -0.00000
      8       6.6952     -0.00000
      9       6.8805     -0.00000
     10      10.9620      0.00000
     11      11.0107      0.00000
     12      12.6203      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5311      1.00000
      2      -9.1600      1.00000
      3      -7.1964      1.00000
      4      -4.3472      1.00000
      5      -1.0729      1.00000
      6       2.8779     -0.01385
      7       5.2107     -0.00000
      8       7.1842     -0.00000
      9       7.3545     -0.00000
     10       9.1138      0.00000
     11      10.0833      0.00000
     12      11.5667      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5311      1.00000
      2      -9.1600      1.00000
      3      -7.1964      1.00000
      4      -4.3472      1.00000
      5      -1.0729      1.00000
      6       2.8779     -0.01385
      7       5.2107     -0.00000
      8       7.1842     -0.00000
      9       7.3545     -0.00000
     10       9.1138      0.00000
     11      10.0833      0.00000
     12      11.5668      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5311      1.00000
      2      -9.1600      1.00000
      3      -7.1964      1.00000
      4      -4.3472      1.00000
      5      -1.0729      1.00000
      6       2.8779     -0.01385
      7       5.2107     -0.00000
      8       7.1842     -0.00000
      9       7.3545     -0.00000
     10       9.1138      0.00000
     11      10.0833      0.00000
     12      11.5668      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4891      1.00000
      2      -8.1132      1.00000
      3      -6.1438      1.00000
      4      -3.2810      1.00000
      5      -0.0391      1.00000
      6       3.7448     -0.00000
      7       5.3966     -0.00000
      8       6.2465     -0.00000
      9       6.7564     -0.00000
     10       8.0959     -0.00000
     11       8.2377      0.00000
     12       8.6118      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4891      1.00000
      2      -8.1132      1.00000
      3      -6.1438      1.00000
      4      -3.2810      1.00000
      5      -0.0391      1.00000
      6       3.7448     -0.00000
      7       5.3966     -0.00000
      8       6.2465     -0.00000
      9       6.7564     -0.00000
     10       8.0959     -0.00000
     11       8.2377      0.00000
     12       8.6118      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4891      1.00000
      2      -8.1132      1.00000
      3      -6.1438      1.00000
      4      -3.2810      1.00000
      5      -0.0391      1.00000
      6       3.7448     -0.00000
      7       5.3966     -0.00000
      8       6.2465     -0.00000
      9       6.7564     -0.00000
     10       8.0959     -0.00000
     11       8.2377      0.00000
     12       8.6118      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0277      1.00000
      2      -6.6448      1.00000
      3      -4.6701      1.00000
      4      -1.8141      1.00000
      5       1.2059      1.00000
      6       2.1970      1.00126
      7       3.4828     -0.00000
      8       5.2223     -0.00000
      9       5.3957     -0.00000
     10       7.3758     -0.00000
     11       7.8730     -0.00000
     12      10.3970      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0277      1.00000
      2      -6.6448      1.00000
      3      -4.6701      1.00000
      4      -1.8141      1.00000
      5       1.2059      1.00000
      6       2.1970      1.00126
      7       3.4828     -0.00000
      8       5.2223     -0.00000
      9       5.3957     -0.00000
     10       7.3758     -0.00000
     11       7.8730     -0.00000
     12      10.3985      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0277      1.00000
      2      -6.6448      1.00000
      3      -4.6701      1.00000
      4      -1.8141      1.00000
      5       1.2059      1.00000
      6       2.1970      1.00126
      7       3.4828     -0.00000
      8       5.2223     -0.00000
      9       5.3957     -0.00000
     10       7.3758     -0.00000
     11       7.8730     -0.00000
     12      10.3962      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1432      1.00000
      2      -4.7545      1.00000
      3      -2.7960      1.00000
      4      -1.1851      1.00000
      5      -0.1962      1.00000
      6       0.7420      1.00000
      7       2.3845      1.02560
      8       3.3821     -0.00001
      9       5.0832     -0.00000
     10       6.8879     -0.00000
     11       7.8838     -0.00000
     12       9.8992      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1432      1.00000
      2      -4.7545      1.00000
      3      -2.7960      1.00000
      4      -1.1851      1.00000
      5      -0.1962      1.00000
      6       0.7420      1.00000
      7       2.3845      1.02560
      8       3.3821     -0.00001
      9       5.0832     -0.00000
     10       6.8879     -0.00000
     11       7.8838     -0.00000
     12       9.8956      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1432      1.00000
      2      -4.7545      1.00000
      3      -2.7960      1.00000
      4      -1.1851      1.00000
      5      -0.1962      1.00000
      6       0.7420      1.00000
      7       2.3845      1.02560
      8       3.3821     -0.00001
      9       5.0832     -0.00000
     10       6.8879     -0.00000
     11       7.8838     -0.00000
     12       9.8986      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8553      1.00000
      2      -3.8184      1.00000
      3      -2.5082      1.00000
      4      -2.4466      1.00000
      5      -0.8206      1.00000
      6       0.0407      1.00000
      7       2.3895      1.02662
      8       2.7494      0.27441
      9       5.2685     -0.00000
     10       5.7065     -0.00000
     11       8.4915      0.00000
     12       9.4358      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8553      1.00000
      2      -3.8184      1.00000
      3      -2.5082      1.00000
      4      -2.4466      1.00000
      5      -0.8206      1.00000
      6       0.0407      1.00000
      7       2.3895      1.02662
      8       2.7494      0.27441
      9       5.2685     -0.00000
     10       5.7065     -0.00000
     11       8.4915      0.00000
     12       9.4822      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8553      1.00000
      2      -3.8184      1.00000
      3      -2.5082      1.00000
      4      -2.4466      1.00000
      5      -0.8206      1.00000
      6       0.0407      1.00000
      7       2.3895      1.02662
      8       2.7494      0.27441
      9       5.2685     -0.00000
     10       5.7065     -0.00000
     11       8.4915      0.00000
     12       9.3263      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7394      1.00000
      2      -9.3691      1.00000
      3      -7.4068      1.00000
      4      -4.5612      1.00000
      5      -1.2819      1.00000
      6       2.6830      0.55094
      7       5.0397     -0.00000
      8       7.0341     -0.00000
      9       7.2075     -0.00000
     10      10.7341      0.00000
     11      10.8280      0.00000
     12      11.4034      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7394      1.00000
      2      -9.3691      1.00000
      3      -7.4068      1.00000
      4      -4.5612      1.00000
      5      -1.2819      1.00000
      6       2.6830      0.55094
      7       5.0397     -0.00000
      8       7.0341     -0.00000
      9       7.2075     -0.00000
     10      10.7341      0.00000
     11      10.8279      0.00000
     12      11.4031      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7394      1.00000
      2      -9.3691      1.00000
      3      -7.4068      1.00000
      4      -4.5612      1.00000
      5      -1.2819      1.00000
      6       2.6830      0.55094
      7       5.0397     -0.00000
      8       7.0341     -0.00000
      9       7.2075     -0.00000
     10      10.7341      0.00000
     11      10.8282      0.00000
     12      11.4036      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9061      1.00000
      2      -8.5321      1.00000
      3      -6.5649      1.00000
      4      -3.7064      1.00000
      5      -0.4491      1.00000
      6       3.4390     -0.00000
      7       5.6960     -0.00000
      8       7.1705     -0.00000
      9       7.7347     -0.00000
     10       8.1516     -0.00000
     11       8.5618      0.00000
     12       9.5740      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9061      1.00000
      2      -8.5321      1.00000
      3      -6.5649      1.00000
      4      -3.7064      1.00000
      5      -0.4491      1.00000
      6       3.4390     -0.00000
      7       5.6960     -0.00000
      8       7.1705     -0.00000
      9       7.7347     -0.00000
     10       8.1516     -0.00000
     11       8.5618      0.00000
     12       9.5740      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9061      1.00000
      2      -8.5321      1.00000
      3      -6.5649      1.00000
      4      -3.7064      1.00000
      5      -0.4491      1.00000
      6       3.4390     -0.00000
      7       5.6960     -0.00000
      8       7.1705     -0.00000
      9       7.7347     -0.00000
     10       8.1516     -0.00000
     11       8.5618      0.00000
     12       9.5740      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9061      1.00000
      2      -8.5321      1.00000
      3      -6.5649      1.00000
      4      -3.7064      1.00000
      5      -0.4491      1.00000
      6       3.4390     -0.00000
      7       5.6960     -0.00000
      8       7.1705     -0.00000
      9       7.7347     -0.00000
     10       8.1516     -0.00000
     11       8.5618      0.00000
     12       9.5740      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9061      1.00000
      2      -8.5321      1.00000
      3      -6.5649      1.00000
      4      -3.7064      1.00000
      5      -0.4491      1.00000
      6       3.4390     -0.00000
      7       5.6960     -0.00000
      8       7.1705     -0.00000
      9       7.7347     -0.00000
     10       8.1516     -0.00000
     11       8.5618      0.00000
     12       9.5740      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9061      1.00000
      2      -8.5321      1.00000
      3      -6.5649      1.00000
      4      -3.7064      1.00000
      5      -0.4491      1.00000
      6       3.4390     -0.00000
      7       5.6960     -0.00000
      8       7.1705     -0.00000
      9       7.7347     -0.00000
     10       8.1516     -0.00000
     11       8.5618      0.00000
     12       9.5740      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6545      1.00000
      2      -7.2745      1.00000
      3      -5.3013      1.00000
      4      -2.4353      1.00000
      5       0.7613      1.00000
      6       3.6521     -0.00000
      7       4.7302     -0.00000
      8       5.3553     -0.00000
      9       6.7159     -0.00000
     10       7.0891     -0.00000
     11       8.2228      0.00000
     12       9.0300      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6545      1.00000
      2      -7.2745      1.00000
      3      -5.3013      1.00000
      4      -2.4353      1.00000
      5       0.7613      1.00000
      6       3.6521     -0.00000
      7       4.7302     -0.00000
      8       5.3553     -0.00000
      9       6.7159     -0.00000
     10       7.0891     -0.00000
     11       8.2228      0.00000
     12       9.0300      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6545      1.00000
      2      -7.2745      1.00000
      3      -5.3013      1.00000
      4      -2.4353      1.00000
      5       0.7613      1.00000
      6       3.6521     -0.00000
      7       4.7302     -0.00000
      8       5.3553     -0.00000
      9       6.7159     -0.00000
     10       7.0891     -0.00000
     11       8.2228      0.00000
     12       9.0300      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6545      1.00000
      2      -7.2745      1.00000
      3      -5.3013      1.00000
      4      -2.4353      1.00000
      5       0.7613      1.00000
      6       3.6521     -0.00000
      7       4.7302     -0.00000
      8       5.3553     -0.00000
      9       6.7159     -0.00000
     10       7.0891     -0.00000
     11       8.2228      0.00000
     12       9.0300      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6545      1.00000
      2      -7.2745      1.00000
      3      -5.3013      1.00000
      4      -2.4353      1.00000
      5       0.7613      1.00000
      6       3.6521     -0.00000
      7       4.7302     -0.00000
      8       5.3553     -0.00000
      9       6.7159     -0.00000
     10       7.0891     -0.00000
     11       8.2228      0.00000
     12       9.0299      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6545      1.00000
      2      -7.2745      1.00000
      3      -5.3013      1.00000
      4      -2.4353      1.00000
      5       0.7613      1.00000
      6       3.6521     -0.00000
      7       4.7302     -0.00000
      8       5.3553     -0.00000
      9       6.7159     -0.00000
     10       7.0891     -0.00000
     11       8.2228      0.00000
     12       9.0300      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -6.9817      1.00000
      2      -5.5942      1.00000
      3      -3.6215      1.00000
      4      -0.8356      1.00000
      5       0.5386      1.00000
      6       1.9479      1.00000
      7       2.7052      0.45322
      8       3.9558     -0.00000
      9       6.0239     -0.00000
     10       6.6107     -0.00000
     11       7.6322     -0.00000
     12       8.9040      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.9817      1.00000
      2      -5.5942      1.00000
      3      -3.6215      1.00000
      4      -0.8356      1.00000
      5       0.5386      1.00000
      6       1.9479      1.00000
      7       2.7052      0.45323
      8       3.9558     -0.00000
      9       6.0239     -0.00000
     10       6.6107     -0.00000
     11       7.6322     -0.00000
     12       8.9043      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.9817      1.00000
      2      -5.5942      1.00000
      3      -3.6215      1.00000
      4      -0.8356      1.00000
      5       0.5386      1.00000
      6       1.9479      1.00000
      7       2.7052      0.45322
      8       3.9558     -0.00000
      9       6.0239     -0.00000
     10       6.6107     -0.00000
     11       7.6322     -0.00000
     12       8.9044      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -6.9817      1.00000
      2      -5.5942      1.00000
      3      -3.6215      1.00000
      4      -0.8356      1.00000
      5       0.5386      1.00000
      6       1.9479      1.00000
      7       2.7052      0.45322
      8       3.9558     -0.00000
      9       6.0239     -0.00000
     10       6.6107     -0.00000
     11       7.6322     -0.00000
     12       8.9074      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.9817      1.00000
      2      -5.5942      1.00000
      3      -3.6215      1.00000
      4      -0.8356      1.00000
      5       0.5386      1.00000
      6       1.9479      1.00000
      7       2.7052      0.45322
      8       3.9558     -0.00000
      9       6.0239     -0.00000
     10       6.6107     -0.00000
     11       7.6322     -0.00000
     12       8.9065      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.9817      1.00000
      2      -5.5942      1.00000
      3      -3.6215      1.00000
      4      -0.8356      1.00000
      5       0.5386      1.00000
      6       1.9479      1.00000
      7       2.7052      0.45323
      8       3.9558     -0.00000
      9       6.0239     -0.00000
     10       6.6107     -0.00000
     11       7.6322     -0.00000
     12       8.9044      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.8847      1.00000
      2      -3.4992      1.00000
      3      -2.3802      1.00000
      4      -1.6587      1.00000
      5      -0.9045      1.00000
      6       0.9818      1.00000
      7       1.7143      1.00000
      8       3.9117     -0.00000
      9       4.5079     -0.00000
     10       6.7102     -0.00000
     11       7.1744     -0.00000
     12       8.0440     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8847      1.00000
      2      -3.4992      1.00000
      3      -2.3802      1.00000
      4      -1.6587      1.00000
      5      -0.9045      1.00000
      6       0.9818      1.00000
      7       1.7143      1.00000
      8       3.9117     -0.00000
      9       4.5079     -0.00000
     10       6.7102     -0.00000
     11       7.1744     -0.00000
     12       8.0440     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.8847      1.00000
      2      -3.4992      1.00000
      3      -2.3802      1.00000
      4      -1.6587      1.00000
      5      -0.9045      1.00000
      6       0.9818      1.00000
      7       1.7143      1.00000
      8       3.9117     -0.00000
      9       4.5079     -0.00000
     10       6.7102     -0.00000
     11       7.1744     -0.00000
     12       8.0440     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.8847      1.00000
      2      -3.4992      1.00000
      3      -2.3802      1.00000
      4      -1.6587      1.00000
      5      -0.9045      1.00000
      6       0.9818      1.00000
      7       1.7143      1.00000
      8       3.9117     -0.00000
      9       4.5079     -0.00000
     10       6.7102     -0.00000
     11       7.1744     -0.00000
     12       8.0440     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8847      1.00000
      2      -3.4992      1.00000
      3      -2.3802      1.00000
      4      -1.6587      1.00000
      5      -0.9045      1.00000
      6       0.9818      1.00000
      7       1.7143      1.00000
      8       3.9117     -0.00000
      9       4.5079     -0.00000
     10       6.7102     -0.00000
     11       7.1744     -0.00000
     12       8.0440     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.8847      1.00000
      2      -3.4992      1.00000
      3      -2.3802      1.00000
      4      -1.6587      1.00000
      5      -0.9045      1.00000
      6       0.9818      1.00000
      7       1.7143      1.00000
      8       3.9117     -0.00000
      9       4.5079     -0.00000
     10       6.7102     -0.00000
     11       7.1744     -0.00000
     12       8.0440     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8633      1.00000
      2      -7.4842      1.00000
      3      -5.5118      1.00000
      4      -2.6449      1.00000
      5       0.5726      1.00000
      6       4.2342     -0.00000
      7       5.7359     -0.00000
      8       6.1921     -0.00000
      9       6.8421     -0.00000
     10       7.2060     -0.00000
     11       7.3329     -0.00000
     12       8.7177      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8633      1.00000
      2      -7.4842      1.00000
      3      -5.5118      1.00000
      4      -2.6449      1.00000
      5       0.5726      1.00000
      6       4.2342     -0.00000
      7       5.7359     -0.00000
      8       6.1921     -0.00000
      9       6.8421     -0.00000
     10       7.2060     -0.00000
     11       7.3329     -0.00000
     12       8.7177      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8633      1.00000
      2      -7.4842      1.00000
      3      -5.5118      1.00000
      4      -2.6449      1.00000
      5       0.5726      1.00000
      6       4.2342     -0.00000
      7       5.7359     -0.00000
      8       6.1921     -0.00000
      9       6.8421     -0.00000
     10       7.2060     -0.00000
     11       7.3329     -0.00000
     12       8.7177      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4006      1.00000
      2      -6.0143      1.00000
      3      -4.0391      1.00000
      4      -1.1915      1.00000
      5       1.7896      1.00000
      6       2.7852      0.15239
      7       4.0534     -0.00000
      8       4.8182     -0.00000
      9       5.6940     -0.00000
     10       5.9516     -0.00000
     11       6.6397     -0.00000
     12       7.7782     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4006      1.00000
      2      -6.0143      1.00000
      3      -4.0391      1.00000
      4      -1.1915      1.00000
      5       1.7896      1.00000
      6       2.7852      0.15239
      7       4.0534     -0.00000
      8       4.8182     -0.00000
      9       5.6940     -0.00000
     10       5.9516     -0.00000
     11       6.6397     -0.00000
     12       7.7782     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4006      1.00000
      2      -6.0143      1.00000
      3      -4.0391      1.00000
      4      -1.1915      1.00000
      5       1.7896      1.00000
      6       2.7852      0.15239
      7       4.0534     -0.00000
      8       4.8182     -0.00000
      9       5.6940     -0.00000
     10       5.9516     -0.00000
     11       6.6397     -0.00000
     12       7.7782     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4006      1.00000
      2      -6.0143      1.00000
      3      -4.0391      1.00000
      4      -1.1915      1.00000
      5       1.7896      1.00000
      6       2.7852      0.15239
      7       4.0534     -0.00000
      8       4.8182     -0.00000
      9       5.6940     -0.00000
     10       5.9516     -0.00000
     11       6.6397     -0.00000
     12       7.7782     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4006      1.00000
      2      -6.0143      1.00000
      3      -4.0391      1.00000
      4      -1.1915      1.00000
      5       1.7896      1.00000
      6       2.7852      0.15239
      7       4.0534     -0.00000
      8       4.8182     -0.00000
      9       5.6940     -0.00000
     10       5.9516     -0.00000
     11       6.6397     -0.00000
     12       7.7782     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4006      1.00000
      2      -6.0143      1.00000
      3      -4.0391      1.00000
      4      -1.1915      1.00000
      5       1.7896      1.00000
      6       2.7852      0.15239
      7       4.0534     -0.00000
      8       4.8182     -0.00000
      9       5.6940     -0.00000
     10       5.9516     -0.00000
     11       6.6397     -0.00000
     12       7.7782     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5146      1.00000
      2      -4.1239      1.00000
      3      -2.1723      1.00000
      4      -0.5699      1.00000
      5       0.4039      1.00000
      6       1.3408      1.00000
      7       2.9339     -0.03537
      8       3.7675     -0.00000
      9       4.4785     -0.00000
     10       5.4302     -0.00000
     11       6.2075     -0.00000
     12       7.6400     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5146      1.00000
      2      -4.1239      1.00000
      3      -2.1723      1.00000
      4      -0.5699      1.00000
      5       0.4039      1.00000
      6       1.3408      1.00000
      7       2.9339     -0.03537
      8       3.7675     -0.00000
      9       4.4785     -0.00000
     10       5.4302     -0.00000
     11       6.2075     -0.00000
     12       7.6401     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5146      1.00000
      2      -4.1239      1.00000
      3      -2.1723      1.00000
      4      -0.5699      1.00000
      5       0.4039      1.00000
      6       1.3408      1.00000
      7       2.9339     -0.03537
      8       3.7675     -0.00000
      9       4.4785     -0.00000
     10       5.4302     -0.00000
     11       6.2075     -0.00000
     12       7.6410     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5146      1.00000
      2      -4.1239      1.00000
      3      -2.1723      1.00000
      4      -0.5699      1.00000
      5       0.4039      1.00000
      6       1.3408      1.00000
      7       2.9339     -0.03537
      8       3.7675     -0.00000
      9       4.4785     -0.00000
     10       5.4302     -0.00000
     11       6.2075     -0.00000
     12       7.6408     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5146      1.00000
      2      -4.1239      1.00000
      3      -2.1723      1.00000
      4      -0.5699      1.00000
      5       0.4039      1.00000
      6       1.3408      1.00000
      7       2.9339     -0.03537
      8       3.7675     -0.00000
      9       4.4785     -0.00000
     10       5.4302     -0.00000
     11       6.2075     -0.00000
     12       7.6413     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5146      1.00000
      2      -4.1239      1.00000
      3      -2.1723      1.00000
      4      -0.5699      1.00000
      5       0.4039      1.00000
      6       1.3408      1.00000
      7       2.9339     -0.03537
      8       3.7675     -0.00000
      9       4.4785     -0.00000
     10       5.4302     -0.00000
     11       6.2075     -0.00000
     12       7.6405     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2308      1.00000
      2      -3.1880      1.00000
      3      -1.8757      1.00000
      4      -1.8322      1.00000
      5      -0.2202      1.00000
      6       0.6619      1.00000
      7       2.8826     -0.01811
      8       3.1251     -0.00466
      9       4.3169     -0.00000
     10       5.6347     -0.00000
     11       5.9910     -0.00000
     12       6.4499     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2308      1.00000
      2      -3.1880      1.00000
      3      -1.8757      1.00000
      4      -1.8322      1.00000
      5      -0.2202      1.00000
      6       0.6619      1.00000
      7       2.8826     -0.01811
      8       3.1251     -0.00466
      9       4.3169     -0.00000
     10       5.6347     -0.00000
     11       5.9910     -0.00000
     12       6.4499     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2308      1.00000
      2      -3.1880      1.00000
      3      -1.8757      1.00000
      4      -1.8322      1.00000
      5      -0.2202      1.00000
      6       0.6619      1.00000
      7       2.8826     -0.01811
      8       3.1251     -0.00466
      9       4.3169     -0.00000
     10       5.6347     -0.00000
     11       5.9910     -0.00000
     12       6.4499     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7248      1.00000
      2      -4.3332      1.00000
      3      -2.3709      1.00000
      4       0.3203      1.00000
      5       1.5887      1.00000
      6       1.8833      1.00000
      7       3.0234     -0.02081
      8       3.3098     -0.00006
      9       4.0296     -0.00000
     10       4.7982     -0.00000
     11       5.6267     -0.00000
     12       7.2926     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7248      1.00000
      2      -4.3332      1.00000
      3      -2.3709      1.00000
      4       0.3203      1.00000
      5       1.5887      1.00000
      6       1.8833      1.00000
      7       3.0234     -0.02081
      8       3.3098     -0.00006
      9       4.0296     -0.00000
     10       4.7982     -0.00000
     11       5.6267     -0.00000
     12       7.2926     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7248      1.00000
      2      -4.3332      1.00000
      3      -2.3709      1.00000
      4       0.3203      1.00000
      5       1.5887      1.00000
      6       1.8833      1.00000
      7       3.0234     -0.02081
      8       3.3098     -0.00006
      9       4.0296     -0.00000
     10       4.7982     -0.00000
     11       5.6267     -0.00000
     12       7.2926     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6280      1.00000
      2      -2.2473      1.00000
      3      -1.1360      1.00000
      4      -0.4516      1.00000
      5       0.3155      1.00000
      6       1.2526      1.00000
      7       2.1263      1.00023
      8       2.2970      1.00839
      9       3.5367     -0.00000
     10       4.8066     -0.00000
     11       5.4719     -0.00000
     12       5.7623     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6280      1.00000
      2      -2.2473      1.00000
      3      -1.1360      1.00000
      4      -0.4516      1.00000
      5       0.3155      1.00000
      6       1.2526      1.00000
      7       2.1263      1.00023
      8       2.2970      1.00839
      9       3.5367     -0.00000
     10       4.8066     -0.00000
     11       5.4719     -0.00000
     12       5.7623     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6280      1.00000
      2      -2.2473      1.00000
      3      -1.1360      1.00000
      4      -0.4516      1.00000
      5       0.3155      1.00000
      6       1.2526      1.00000
      7       2.1263      1.00023
      8       2.2970      1.00839
      9       3.5367     -0.00000
     10       4.8066     -0.00000
     11       5.4719     -0.00000
     12       5.7623     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6280      1.00000
      2      -2.2473      1.00000
      3      -1.1360      1.00000
      4      -0.4516      1.00000
      5       0.3155      1.00000
      6       1.2526      1.00000
      7       2.1263      1.00023
      8       2.2970      1.00839
      9       3.5367     -0.00000
     10       4.8066     -0.00000
     11       5.4719     -0.00000
     12       5.7623     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6280      1.00000
      2      -2.2473      1.00000
      3      -1.1360      1.00000
      4      -0.4516      1.00000
      5       0.3155      1.00000
      6       1.2526      1.00000
      7       2.1263      1.00023
      8       2.2970      1.00839
      9       3.5367     -0.00000
     10       4.8066     -0.00000
     11       5.4719     -0.00000
     12       5.7623     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6280      1.00000
      2      -2.2473      1.00000
      3      -1.1360      1.00000
      4      -0.4516      1.00000
      5       0.3155      1.00000
      6       1.2526      1.00000
      7       2.1263      1.00023
      8       2.2970      1.00839
      9       3.5367     -0.00000
     10       4.8066     -0.00000
     11       5.4719     -0.00000
     12       5.7623     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.3921      1.00000
      2      -1.3121      1.00000
      3      -1.3121      1.00000
      4      -0.0531      1.00000
      5      -0.0497      1.00000
      6      -0.0130      1.00000
      7       1.6650      1.00000
      8       1.6653      1.00000
      9       3.1408     -0.00345
     10       4.9056     -0.00000
     11       5.2728     -0.00000
     12       5.2750     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.085  13.803   0.000  -0.002  -0.000   0.000  -0.007  -0.000
 13.803  23.557   0.000  -0.004  -0.000   0.000  -0.011  -0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.011  -0.000   5.471  -0.000  -0.000  15.782  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.085  13.803   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.803  23.557   0.000  -0.004   0.000   0.000  -0.011   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.011  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
115.990 -61.949   0.000  -0.150   0.000  -0.000  -0.012  -0.000
-61.949  33.087  -0.000   0.072  -0.000   0.000   0.008   0.000
  0.000  -0.000   2.109   0.000  -0.000  -0.327  -0.000   0.000
 -0.150   0.072   0.000   1.657  -0.000  -0.000  -0.254   0.000
  0.000  -0.000  -0.000  -0.000   2.109   0.000   0.000  -0.327
 -0.000   0.000  -0.327  -0.000   0.000   0.051  -0.000  -0.000
 -0.012   0.008  -0.000  -0.254   0.000  -0.000   0.039  -0.000
 -0.000   0.000   0.000   0.000  -0.327  -0.000  -0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0014: real time      0.0015
    FORHF :  cpu time    262.7037: real time    264.5920
    FORNL :  cpu time      0.3714: real time      0.3765
    FORCOR:  cpu time      1.8824: real time      1.8930
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.653E-06 -.149E-05 0.156E+03   0.423E-13 0.309E-13 -.155E+03   -.101E-05 0.157E-05 -.112E+01
   0.230E-05 0.634E-07 0.530E+02   -.143E-12 -.812E-13 -.529E+02   -.281E-05 -.526E-06 -.169E+00
   0.633E-06 -.596E-06 -.531E+02   0.149E-12 0.811E-13 0.529E+02   -.511E-06 0.116E-05 0.184E+00
   0.303E-05 0.832E-07 -.156E+03   -.477E-13 -.260E-13 0.155E+03   -.330E-05 0.202E-06 0.111E+01
 -----------------------------------------------------------------------------------------------
   0.822E-05 -.135E-05 0.268E-02   0.721E-15 0.484E-14 0.000E+00   -.764E-05 0.240E-05 -.327E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000      0.000000      0.019510
      1.42873      0.82488      2.35375        -0.000000     -0.000001      0.014665
      2.85746      1.64976      4.64623         0.000001      0.000001     -0.006891
      0.00000      0.00000      7.00313        -0.000001     -0.000000     -0.027285
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000001     -0.000750


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.94388454 eV

  energy  without entropy=      -10.94043412  energy(sigma->0) =      -10.94273440
 
 d Force = 0.1228624E-02[ 0.196E-03, 0.226E-02]  d Energy = 0.1340955E-02-0.112E-03
 d Force =-0.9191989E+00[-0.924E+00,-0.914E+00]  d Ewald  =-0.9192022E+00 0.339E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.8687: real time      1.8799


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.486E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.1345
 eigenvalue spectrum of G is  2.1345


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0054: real time      0.2429
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0487: real time      0.0489
    POTLOK:  cpu time      1.8652: real time      1.8771
    EDDIAG:  cpu time    321.0369: real time    323.7434
    CHARGE:  cpu time      0.2006: real time      0.2024
 writing wavefunctions
     LOOP+:  cpu time   4787.3497: real time   4827.2268


--------------------------------------- Iteration      4(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6490
    SETDIJ:  cpu time      1.2333: real time      1.2385
    TRIAL :  cpu time    320.3856: real time    323.0183
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2011: real time      0.2029
    --------------------------------------------
      LOOP:  cpu time    322.4735: real time    325.1197

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9999334E-05  (-0.3026655E-04)
 number of electron      12.0000000 magnetization      -0.0000215
 augmentation part       -0.0012068 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       279.43602389
  -Hartree energ DENC   =      -510.89803423
  -exchange      EXHF   =        26.50165763
  -V(xc)+E(xc)   XCENC  =       -66.88772269
  PAW double counting   =     81221.55599789   -81140.79085274
  entropy T*S    EENTRO =        -0.00354149
  eigenvalues    EBANDS =       -34.76685161
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94388475 eV

  energy without entropy =      -10.94034326  energy(sigma->0) =      -10.94270425
  exchange ACFDT corr.  =        -0.00457329  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6489
    SETDIJ:  cpu time      1.2343: real time      1.2397
    TRIAL :  cpu time    320.3933: real time    323.0413
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2016: real time      0.2034
    --------------------------------------------
      LOOP:  cpu time    322.4761: real time    325.1371

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2504492E-04  (-0.2425841E-04)
 number of electron      12.0000000 magnetization      -0.0000212
 augmentation part       -0.0012043 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       279.43602389
  -Hartree energ DENC   =      -510.92885963
  -exchange      EXHF   =        26.50193620
  -V(xc)+E(xc)   XCENC  =       -66.88764137
  PAW double counting   =     81224.38038080   -81143.61525009
  entropy T*S    EENTRO =        -0.00354603
  eigenvalues    EBANDS =       -34.73639126
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94390980 eV

  energy without entropy =      -10.94036376  energy(sigma->0) =      -10.94272778
  exchange ACFDT corr.  =        -0.00457838  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6490
    SETDIJ:  cpu time      1.2352: real time      1.2405
    TRIAL :  cpu time    321.3639: real time    324.0203
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2011: real time      0.2029
    --------------------------------------------
      LOOP:  cpu time    323.4471: real time    326.1163

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1921623E-04  (-0.1399405E-04)
 number of electron      12.0000000 magnetization      -0.0000210
 augmentation part       -0.0012014 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       279.43602389
  -Hartree energ DENC   =      -510.94862849
  -exchange      EXHF   =        26.50217783
  -V(xc)+E(xc)   XCENC  =       -66.88757534
  PAW double counting   =     81227.92250796   -81147.15737218
  entropy T*S    EENTRO =        -0.00354771
  eigenvalues    EBANDS =       -34.71694980
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94392901 eV

  energy without entropy =      -10.94038130  energy(sigma->0) =      -10.94274644
  exchange ACFDT corr.  =        -0.00458225  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6444: real time      0.6500
    SETDIJ:  cpu time      1.2352: real time      1.2406
    TRIAL :  cpu time    320.9827: real time    323.6315
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2011: real time      0.2028
    --------------------------------------------
      LOOP:  cpu time    323.0672: real time    325.7288

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1114422E-04  (-0.7882892E-05)
 number of electron      12.0000000 magnetization      -0.0000207
 augmentation part       -0.0011986 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       279.43602389
  -Hartree energ DENC   =      -510.94644998
  -exchange      EXHF   =        26.50227554
  -V(xc)+E(xc)   XCENC  =       -66.88755504
  PAW double counting   =     81231.30303093   -81150.53789404
  entropy T*S    EENTRO =        -0.00354803
  eigenvalues    EBANDS =       -34.71925690
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94394016 eV

  energy without entropy =      -10.94039212  energy(sigma->0) =      -10.94275748
  exchange ACFDT corr.  =        -0.00458307  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6491
    SETDIJ:  cpu time      1.2346: real time      1.2400
    TRIAL :  cpu time    320.9276: real time    323.5847
    CORREC:  cpu time      0.0030: real time      0.0030
    EDDIAG:  cpu time    321.0175: real time    323.7203
    CHARGE:  cpu time      0.2009: real time      0.2026
    --------------------------------------------
      LOOP:  cpu time    644.0276: real time    649.4004

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6482689E-05  (-0.4981529E-05)
 number of electron      12.0000000 magnetization      -0.0000204
 augmentation part       -0.0011960 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       279.43602389
  -Hartree energ DENC   =      -510.93550487
  -exchange      EXHF   =        26.50229082
  -V(xc)+E(xc)   XCENC  =       -66.88755995
  PAW double counting   =     81234.20159290   -81153.43645049
  entropy T*S    EENTRO =        -0.00354884
  eigenvalues    EBANDS =       -34.73021976
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94394664 eV

  energy without entropy =      -10.94039780  energy(sigma->0) =      -10.94276369
  exchange ACFDT corr.  =        -0.00458270  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.8373


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4540       2 -70.3684       3 -70.3647       4 -70.4534
 
 
 
 E-fermi :   2.6947     XC(G=0):  -4.7775     alpha+bet : -8.1680

 Fermi energy:         2.6947095359

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3646      1.00000
      2      -9.9945      1.00000
      3      -8.0376      1.00000
      4      -5.2021      1.00000
      5      -1.9101      1.00000
      6       2.0776      1.00005
      7       4.5110     -0.00000
      8       6.5218     -0.00000
      9       6.7117     -0.00000
     10      10.8497      0.00000
     11      10.8573      0.00000
     12      15.5310      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1564      1.00000
      2      -9.7855      1.00000
      3      -7.8273      1.00000
      4      -4.9873      1.00000
      5      -1.6997      1.00000
      6       2.2849      1.00661
      7       4.6889     -0.00000
      8       6.6951     -0.00000
      9       6.8810     -0.00000
     10      10.9630      0.00000
     11      11.0103      0.00000
     12      12.6198      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1564      1.00000
      2      -9.7855      1.00000
      3      -7.8273      1.00000
      4      -4.9873      1.00000
      5      -1.6997      1.00000
      6       2.2849      1.00661
      7       4.6889     -0.00000
      8       6.6951     -0.00000
      9       6.8810     -0.00000
     10      10.9630      0.00000
     11      11.0103      0.00000
     12      12.6198      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1564      1.00000
      2      -9.7855      1.00000
      3      -7.8273      1.00000
      4      -4.9873      1.00000
      5      -1.6997      1.00000
      6       2.2849      1.00661
      7       4.6889     -0.00000
      8       6.6951     -0.00000
      9       6.8810     -0.00000
     10      10.9630      0.00000
     11      11.0103      0.00000
     12      12.6198      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5317      1.00000
      2      -9.1581      1.00000
      3      -7.1961      1.00000
      4      -4.3445      1.00000
      5      -1.0713      1.00000
      6       2.8821     -0.01620
      7       5.2106     -0.00000
      8       7.1840     -0.00000
      9       7.3548     -0.00000
     10       9.1129      0.00000
     11      10.0850      0.00000
     12      11.5614      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5317      1.00000
      2      -9.1581      1.00000
      3      -7.1961      1.00000
      4      -4.3445      1.00000
      5      -1.0713      1.00000
      6       2.8821     -0.01620
      7       5.2106     -0.00000
      8       7.1840     -0.00000
      9       7.3548     -0.00000
     10       9.1129      0.00000
     11      10.0850      0.00000
     12      11.5603      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5317      1.00000
      2      -9.1581      1.00000
      3      -7.1961      1.00000
      4      -4.3445      1.00000
      5      -1.0713      1.00000
      6       2.8821     -0.01620
      7       5.2106     -0.00000
      8       7.1840     -0.00000
      9       7.3548     -0.00000
     10       9.1129      0.00000
     11      10.0850      0.00000
     12      11.5603      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4898      1.00000
      2      -8.1113      1.00000
      3      -6.1436      1.00000
      4      -3.2784      1.00000
      5      -0.0376      1.00000
      6       3.7479     -0.00000
      7       5.3964     -0.00000
      8       6.2457     -0.00000
      9       6.7583     -0.00000
     10       8.0956     -0.00000
     11       8.2376      0.00000
     12       8.6125      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4898      1.00000
      2      -8.1113      1.00000
      3      -6.1436      1.00000
      4      -3.2784      1.00000
      5      -0.0376      1.00000
      6       3.7479     -0.00000
      7       5.3964     -0.00000
      8       6.2457     -0.00000
      9       6.7583     -0.00000
     10       8.0956     -0.00000
     11       8.2376      0.00000
     12       8.6125      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4898      1.00000
      2      -8.1113      1.00000
      3      -6.1436      1.00000
      4      -3.2784      1.00000
      5      -0.0376      1.00000
      6       3.7479     -0.00000
      7       5.3964     -0.00000
      8       6.2457     -0.00000
      9       6.7583     -0.00000
     10       8.0956     -0.00000
     11       8.2376      0.00000
     12       8.6125      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0285      1.00000
      2      -6.6430      1.00000
      3      -4.6701      1.00000
      4      -1.8116      1.00000
      5       1.2068      1.00000
      6       2.1960      1.00118
      7       3.4846     -0.00000
      8       5.2234     -0.00000
      9       5.3979     -0.00000
     10       7.3755     -0.00000
     11       7.8752     -0.00000
     12      10.3975      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0285      1.00000
      2      -6.6430      1.00000
      3      -4.6701      1.00000
      4      -1.8116      1.00000
      5       1.2068      1.00000
      6       2.1960      1.00118
      7       3.4846     -0.00000
      8       5.2234     -0.00000
      9       5.3979     -0.00000
     10       7.3755     -0.00000
     11       7.8752     -0.00000
     12      10.3978      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0285      1.00000
      2      -6.6430      1.00000
      3      -4.6701      1.00000
      4      -1.8116      1.00000
      5       1.2068      1.00000
      6       2.1960      1.00118
      7       3.4846     -0.00000
      8       5.2234     -0.00000
      9       5.3979     -0.00000
     10       7.3755     -0.00000
     11       7.8752     -0.00000
     12      10.3981      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1441      1.00000
      2      -4.7526      1.00000
      3      -2.7959      1.00000
      4      -1.1861      1.00000
      5      -0.1941      1.00000
      6       0.7437      1.00000
      7       2.3848      1.02519
      8       3.3833     -0.00001
      9       5.0856     -0.00000
     10       6.8910     -0.00000
     11       7.8850     -0.00000
     12       9.8985      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1441      1.00000
      2      -4.7526      1.00000
      3      -2.7959      1.00000
      4      -1.1861      1.00000
      5      -0.1941      1.00000
      6       0.7437      1.00000
      7       2.3848      1.02519
      8       3.3833     -0.00001
      9       5.0856     -0.00000
     10       6.8910     -0.00000
     11       7.8850     -0.00000
     12       9.8980      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1441      1.00000
      2      -4.7526      1.00000
      3      -2.7959      1.00000
      4      -1.1861      1.00000
      5      -0.1941      1.00000
      6       0.7437      1.00000
      7       2.3848      1.02519
      8       3.3833     -0.00001
      9       5.0856     -0.00000
     10       6.8910     -0.00000
     11       7.8850     -0.00000
     12       9.8969      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8561      1.00000
      2      -3.8197      1.00000
      3      -2.5062      1.00000
      4      -2.4451      1.00000
      5      -0.8204      1.00000
      6       0.0405      1.00000
      7       2.3917      1.02680
      8       2.7520      0.27206
      9       5.2695     -0.00000
     10       5.7081     -0.00000
     11       8.4943      0.00000
     12       9.5919      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8561      1.00000
      2      -3.8197      1.00000
      3      -2.5062      1.00000
      4      -2.4451      1.00000
      5      -0.8204      1.00000
      6       0.0405      1.00000
      7       2.3917      1.02680
      8       2.7520      0.27206
      9       5.2695     -0.00000
     10       5.7081     -0.00000
     11       8.4943      0.00000
     12       9.6573      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8561      1.00000
      2      -3.8197      1.00000
      3      -2.5062      1.00000
      4      -2.4451      1.00000
      5      -0.8204      1.00000
      6       0.0405      1.00000
      7       2.3917      1.02680
      8       2.7520      0.27206
      9       5.2695     -0.00000
     10       5.7081     -0.00000
     11       8.4943      0.00000
     12       9.3644      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7400      1.00000
      2      -9.3673      1.00000
      3      -7.4066      1.00000
      4      -4.5585      1.00000
      5      -1.2803      1.00000
      6       2.6874      0.53758
      7       5.0396     -0.00000
      8       7.0339     -0.00000
      9       7.2079     -0.00000
     10      10.7331      0.00000
     11      10.8266      0.00000
     12      11.4045      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7400      1.00000
      2      -9.3673      1.00000
      3      -7.4066      1.00000
      4      -4.5585      1.00000
      5      -1.2803      1.00000
      6       2.6874      0.53758
      7       5.0396     -0.00000
      8       7.0339     -0.00000
      9       7.2079     -0.00000
     10      10.7331      0.00000
     11      10.8268      0.00000
     12      11.4049      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7400      1.00000
      2      -9.3673      1.00000
      3      -7.4066      1.00000
      4      -4.5585      1.00000
      5      -1.2803      1.00000
      6       2.6874      0.53758
      7       5.0396     -0.00000
      8       7.0339     -0.00000
      9       7.2079     -0.00000
     10      10.7331      0.00000
     11      10.8266      0.00000
     12      11.4042      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9067      1.00000
      2      -8.5302      1.00000
      3      -6.5647      1.00000
      4      -3.7038      1.00000
      5      -0.4476      1.00000
      6       3.4427     -0.00000
      7       5.6959     -0.00000
      8       7.1694     -0.00000
      9       7.7346     -0.00000
     10       8.1519     -0.00000
     11       8.5636      0.00000
     12       9.5874      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9067      1.00000
      2      -8.5302      1.00000
      3      -6.5647      1.00000
      4      -3.7038      1.00000
      5      -0.4476      1.00000
      6       3.4427     -0.00000
      7       5.6959     -0.00000
      8       7.1694     -0.00000
      9       7.7346     -0.00000
     10       8.1519     -0.00000
     11       8.5633      0.00000
     12       9.6045      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9067      1.00000
      2      -8.5302      1.00000
      3      -6.5647      1.00000
      4      -3.7038      1.00000
      5      -0.4476      1.00000
      6       3.4427     -0.00000
      7       5.6959     -0.00000
      8       7.1694     -0.00000
      9       7.7346     -0.00000
     10       8.1519     -0.00000
     11       8.5632      0.00000
     12       9.5802      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9067      1.00000
      2      -8.5302      1.00000
      3      -6.5647      1.00000
      4      -3.7038      1.00000
      5      -0.4476      1.00000
      6       3.4427     -0.00000
      7       5.6959     -0.00000
      8       7.1694     -0.00000
      9       7.7346     -0.00000
     10       8.1519     -0.00000
     11       8.5636      0.00000
     12       9.5902      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9067      1.00000
      2      -8.5302      1.00000
      3      -6.5647      1.00000
      4      -3.7038      1.00000
      5      -0.4476      1.00000
      6       3.4427     -0.00000
      7       5.6959     -0.00000
      8       7.1694     -0.00000
      9       7.7346     -0.00000
     10       8.1519     -0.00000
     11       8.5633      0.00000
     12       9.5895      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9067      1.00000
      2      -8.5302      1.00000
      3      -6.5647      1.00000
      4      -3.7038      1.00000
      5      -0.4476      1.00000
      6       3.4427     -0.00000
      7       5.6959     -0.00000
      8       7.1694     -0.00000
      9       7.7346     -0.00000
     10       8.1520     -0.00000
     11       8.5664      0.00000
     12       9.7167      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6553      1.00000
      2      -7.2726      1.00000
      3      -5.3011      1.00000
      4      -2.4328      1.00000
      5       0.7627      1.00000
      6       3.6515     -0.00000
      7       4.7325     -0.00000
      8       5.3575     -0.00000
      9       6.7156     -0.00000
     10       7.0891     -0.00000
     11       8.2218      0.00000
     12       9.0296      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6553      1.00000
      2      -7.2726      1.00000
      3      -5.3011      1.00000
      4      -2.4328      1.00000
      5       0.7627      1.00000
      6       3.6515     -0.00000
      7       4.7325     -0.00000
      8       5.3575     -0.00000
      9       6.7156     -0.00000
     10       7.0891     -0.00000
     11       8.2218      0.00000
     12       9.0296      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6553      1.00000
      2      -7.2726      1.00000
      3      -5.3011      1.00000
      4      -2.4328      1.00000
      5       0.7627      1.00000
      6       3.6515     -0.00000
      7       4.7325     -0.00000
      8       5.3575     -0.00000
      9       6.7156     -0.00000
     10       7.0891     -0.00000
     11       8.2218      0.00000
     12       9.0296      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6553      1.00000
      2      -7.2726      1.00000
      3      -5.3011      1.00000
      4      -2.4328      1.00000
      5       0.7627      1.00000
      6       3.6515     -0.00000
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      8       5.3575     -0.00000
      9       6.7156     -0.00000
     10       7.0891     -0.00000
     11       8.2218      0.00000
     12       9.0296      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6553      1.00000
      2      -7.2726      1.00000
      3      -5.3011      1.00000
      4      -2.4328      1.00000
      5       0.7627      1.00000
      6       3.6515     -0.00000
      7       4.7325     -0.00000
      8       5.3575     -0.00000
      9       6.7156     -0.00000
     10       7.0891     -0.00000
     11       8.2218      0.00000
     12       9.0296      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6553      1.00000
      2      -7.2726      1.00000
      3      -5.3011      1.00000
      4      -2.4328      1.00000
      5       0.7627      1.00000
      6       3.6515     -0.00000
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      8       5.3575     -0.00000
      9       6.7156     -0.00000
     10       7.0891     -0.00000
     11       8.2218      0.00000
     12       9.0296      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -6.9825      1.00000
      2      -5.5924      1.00000
      3      -3.6214      1.00000
      4      -0.8334      1.00000
      5       0.5377      1.00000
      6       1.9490      1.00000
      7       2.7068      0.45216
      8       3.9558     -0.00000
      9       6.0263     -0.00000
     10       6.6132     -0.00000
     11       7.6320     -0.00000
     12       8.9528      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.9825      1.00000
      2      -5.5924      1.00000
      3      -3.6214      1.00000
      4      -0.8334      1.00000
      5       0.5377      1.00000
      6       1.9490      1.00000
      7       2.7068      0.45216
      8       3.9558     -0.00000
      9       6.0263     -0.00000
     10       6.6132     -0.00000
     11       7.6320     -0.00000
     12       8.9534      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.9825      1.00000
      2      -5.5924      1.00000
      3      -3.6214      1.00000
      4      -0.8334      1.00000
      5       0.5377      1.00000
      6       1.9490      1.00000
      7       2.7068      0.45216
      8       3.9558     -0.00000
      9       6.0263     -0.00000
     10       6.6132     -0.00000
     11       7.6320     -0.00000
     12       8.9534      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -6.9825      1.00000
      2      -5.5924      1.00000
      3      -3.6214      1.00000
      4      -0.8334      1.00000
      5       0.5377      1.00000
      6       1.9490      1.00000
      7       2.7068      0.45216
      8       3.9558     -0.00000
      9       6.0263     -0.00000
     10       6.6132     -0.00000
     11       7.6320     -0.00000
     12       8.9535      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.9825      1.00000
      2      -5.5924      1.00000
      3      -3.6214      1.00000
      4      -0.8334      1.00000
      5       0.5377      1.00000
      6       1.9490      1.00000
      7       2.7068      0.45216
      8       3.9558     -0.00000
      9       6.0263     -0.00000
     10       6.6132     -0.00000
     11       7.6320     -0.00000
     12       8.9534      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.9825      1.00000
      2      -5.5924      1.00000
      3      -3.6214      1.00000
      4      -0.8334      1.00000
      5       0.5377      1.00000
      6       1.9490      1.00000
      7       2.7068      0.45216
      8       3.9558     -0.00000
      9       6.0263     -0.00000
     10       6.6132     -0.00000
     11       7.6320     -0.00000
     12       8.9535      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.8857      1.00000
      2      -3.4974      1.00000
      3      -2.3814      1.00000
      4      -1.6585      1.00000
      5      -0.9029      1.00000
      6       0.9819      1.00000
      7       1.7165      1.00000
      8       3.9139     -0.00000
      9       4.5093     -0.00000
     10       6.7112     -0.00000
     11       7.1743     -0.00000
     12       8.0459     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8857      1.00000
      2      -3.4974      1.00000
      3      -2.3814      1.00000
      4      -1.6585      1.00000
      5      -0.9029      1.00000
      6       0.9819      1.00000
      7       1.7165      1.00000
      8       3.9139     -0.00000
      9       4.5093     -0.00000
     10       6.7112     -0.00000
     11       7.1743     -0.00000
     12       8.0459     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.8857      1.00000
      2      -3.4974      1.00000
      3      -2.3814      1.00000
      4      -1.6585      1.00000
      5      -0.9029      1.00000
      6       0.9819      1.00000
      7       1.7165      1.00000
      8       3.9139     -0.00000
      9       4.5093     -0.00000
     10       6.7112     -0.00000
     11       7.1743     -0.00000
     12       8.0459     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.8857      1.00000
      2      -3.4974      1.00000
      3      -2.3814      1.00000
      4      -1.6585      1.00000
      5      -0.9029      1.00000
      6       0.9819      1.00000
      7       1.7165      1.00000
      8       3.9139     -0.00000
      9       4.5093     -0.00000
     10       6.7112     -0.00000
     11       7.1743     -0.00000
     12       8.0459     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8857      1.00000
      2      -3.4974      1.00000
      3      -2.3814      1.00000
      4      -1.6585      1.00000
      5      -0.9029      1.00000
      6       0.9819      1.00000
      7       1.7165      1.00000
      8       3.9139     -0.00000
      9       4.5093     -0.00000
     10       6.7112     -0.00000
     11       7.1743     -0.00000
     12       8.0459     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.8857      1.00000
      2      -3.4974      1.00000
      3      -2.3814      1.00000
      4      -1.6585      1.00000
      5      -0.9029      1.00000
      6       0.9819      1.00000
      7       1.7165      1.00000
      8       3.9139     -0.00000
      9       4.5093     -0.00000
     10       6.7112     -0.00000
     11       7.1743     -0.00000
     12       8.0459     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8641      1.00000
      2      -7.4824      1.00000
      3      -5.5117      1.00000
      4      -2.6423      1.00000
      5       0.5739      1.00000
      6       4.2368     -0.00000
      7       5.7355     -0.00000
      8       6.1914     -0.00000
      9       6.8412     -0.00000
     10       7.2076     -0.00000
     11       7.3349     -0.00000
     12       8.7179      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8641      1.00000
      2      -7.4824      1.00000
      3      -5.5117      1.00000
      4      -2.6423      1.00000
      5       0.5739      1.00000
      6       4.2368     -0.00000
      7       5.7355     -0.00000
      8       6.1914     -0.00000
      9       6.8412     -0.00000
     10       7.2076     -0.00000
     11       7.3349     -0.00000
     12       8.7179      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8641      1.00000
      2      -7.4824      1.00000
      3      -5.5117      1.00000
      4      -2.6423      1.00000
      5       0.5739      1.00000
      6       4.2368     -0.00000
      7       5.7355     -0.00000
      8       6.1914     -0.00000
      9       6.8412     -0.00000
     10       7.2076     -0.00000
     11       7.3349     -0.00000
     12       8.7179      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4014      1.00000
      2      -6.0125      1.00000
      3      -4.0390      1.00000
      4      -1.1890      1.00000
      5       1.7905      1.00000
      6       2.7842      0.16193
      7       4.0552     -0.00000
      8       4.8175     -0.00000
      9       5.6943     -0.00000
     10       5.9537     -0.00000
     11       6.6420     -0.00000
     12       7.7774     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4014      1.00000
      2      -6.0125      1.00000
      3      -4.0390      1.00000
      4      -1.1890      1.00000
      5       1.7905      1.00000
      6       2.7842      0.16193
      7       4.0552     -0.00000
      8       4.8175     -0.00000
      9       5.6943     -0.00000
     10       5.9537     -0.00000
     11       6.6420     -0.00000
     12       7.7774     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4014      1.00000
      2      -6.0125      1.00000
      3      -4.0390      1.00000
      4      -1.1890      1.00000
      5       1.7905      1.00000
      6       2.7842      0.16193
      7       4.0552     -0.00000
      8       4.8175     -0.00000
      9       5.6943     -0.00000
     10       5.9537     -0.00000
     11       6.6420     -0.00000
     12       7.7774     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4014      1.00000
      2      -6.0125      1.00000
      3      -4.0390      1.00000
      4      -1.1890      1.00000
      5       1.7905      1.00000
      6       2.7842      0.16193
      7       4.0552     -0.00000
      8       4.8175     -0.00000
      9       5.6943     -0.00000
     10       5.9537     -0.00000
     11       6.6420     -0.00000
     12       7.7774     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4014      1.00000
      2      -6.0125      1.00000
      3      -4.0390      1.00000
      4      -1.1890      1.00000
      5       1.7905      1.00000
      6       2.7842      0.16193
      7       4.0552     -0.00000
      8       4.8175     -0.00000
      9       5.6943     -0.00000
     10       5.9537     -0.00000
     11       6.6420     -0.00000
     12       7.7774     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4014      1.00000
      2      -6.0125      1.00000
      3      -4.0390      1.00000
      4      -1.1890      1.00000
      5       1.7905      1.00000
      6       2.7842      0.16193
      7       4.0552     -0.00000
      8       4.8175     -0.00000
      9       5.6943     -0.00000
     10       5.9537     -0.00000
     11       6.6420     -0.00000
     12       7.7774     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5156      1.00000
      2      -4.1221      1.00000
      3      -2.1723      1.00000
      4      -0.5710      1.00000
      5       0.4060      1.00000
      6       1.3424      1.00000
      7       2.9342     -0.03530
      8       3.7681     -0.00000
      9       4.4782     -0.00000
     10       5.4320     -0.00000
     11       6.2093     -0.00000
     12       7.6393     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5156      1.00000
      2      -4.1221      1.00000
      3      -2.1723      1.00000
      4      -0.5710      1.00000
      5       0.4060      1.00000
      6       1.3424      1.00000
      7       2.9342     -0.03530
      8       3.7681     -0.00000
      9       4.4782     -0.00000
     10       5.4320     -0.00000
     11       6.2093     -0.00000
     12       7.6387     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5156      1.00000
      2      -4.1221      1.00000
      3      -2.1723      1.00000
      4      -0.5710      1.00000
      5       0.4060      1.00000
      6       1.3424      1.00000
      7       2.9342     -0.03530
      8       3.7681     -0.00000
      9       4.4782     -0.00000
     10       5.4320     -0.00000
     11       6.2093     -0.00000
     12       7.6377     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5156      1.00000
      2      -4.1221      1.00000
      3      -2.1723      1.00000
      4      -0.5710      1.00000
      5       0.4060      1.00000
      6       1.3424      1.00000
      7       2.9342     -0.03530
      8       3.7681     -0.00000
      9       4.4782     -0.00000
     10       5.4320     -0.00000
     11       6.2093     -0.00000
     12       7.6377     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5156      1.00000
      2      -4.1221      1.00000
      3      -2.1723      1.00000
      4      -0.5710      1.00000
      5       0.4060      1.00000
      6       1.3424      1.00000
      7       2.9342     -0.03530
      8       3.7681     -0.00000
      9       4.4782     -0.00000
     10       5.4320     -0.00000
     11       6.2093     -0.00000
     12       7.6385     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5156      1.00000
      2      -4.1221      1.00000
      3      -2.1723      1.00000
      4      -0.5710      1.00000
      5       0.4060      1.00000
      6       1.3424      1.00000
      7       2.9342     -0.03530
      8       3.7681     -0.00000
      9       4.4782     -0.00000
     10       5.4320     -0.00000
     11       6.2093     -0.00000
     12       7.6375     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2317      1.00000
      2      -3.1893      1.00000
      3      -1.8737      1.00000
      4      -1.8307      1.00000
      5      -0.2201      1.00000
      6       0.6617      1.00000
      7       2.8848     -0.01865
      8       3.1267     -0.00470
      9       4.3171     -0.00000
     10       5.6358     -0.00000
     11       5.9917     -0.00000
     12       6.4520     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2317      1.00000
      2      -3.1893      1.00000
      3      -1.8737      1.00000
      4      -1.8307      1.00000
      5      -0.2201      1.00000
      6       0.6617      1.00000
      7       2.8848     -0.01865
      8       3.1267     -0.00470
      9       4.3171     -0.00000
     10       5.6358     -0.00000
     11       5.9917     -0.00000
     12       6.4520     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2317      1.00000
      2      -3.1893      1.00000
      3      -1.8737      1.00000
      4      -1.8307      1.00000
      5      -0.2201      1.00000
      6       0.6617      1.00000
      7       2.8848     -0.01865
      8       3.1267     -0.00470
      9       4.3171     -0.00000
     10       5.6358     -0.00000
     11       5.9917     -0.00000
     12       6.4520     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7257      1.00000
      2      -4.3314      1.00000
      3      -2.3709      1.00000
      4       0.3224      1.00000
      5       1.5881      1.00000
      6       1.8821      1.00000
      7       3.0244     -0.02096
      8       3.3115     -0.00006
      9       4.0310     -0.00000
     10       4.7985     -0.00000
     11       5.6266     -0.00000
     12       7.2954     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7257      1.00000
      2      -4.3314      1.00000
      3      -2.3709      1.00000
      4       0.3224      1.00000
      5       1.5881      1.00000
      6       1.8821      1.00000
      7       3.0244     -0.02096
      8       3.3115     -0.00006
      9       4.0310     -0.00000
     10       4.7985     -0.00000
     11       5.6266     -0.00000
     12       7.2954     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7257      1.00000
      2      -4.3314      1.00000
      3      -2.3709      1.00000
      4       0.3224      1.00000
      5       1.5881      1.00000
      6       1.8821      1.00000
      7       3.0244     -0.02096
      8       3.3115     -0.00006
      9       4.0310     -0.00000
     10       4.7985     -0.00000
     11       5.6266     -0.00000
     12       7.2954     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6290      1.00000
      2      -2.2455      1.00000
      3      -1.1372      1.00000
      4      -0.4514      1.00000
      5       0.3171      1.00000
      6       1.2516      1.00000
      7       2.1264      1.00022
      8       2.2988      1.00842
      9       3.5385     -0.00000
     10       4.8069     -0.00000
     11       5.4739     -0.00000
     12       5.7635     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6290      1.00000
      2      -2.2455      1.00000
      3      -1.1372      1.00000
      4      -0.4514      1.00000
      5       0.3171      1.00000
      6       1.2516      1.00000
      7       2.1264      1.00022
      8       2.2988      1.00842
      9       3.5385     -0.00000
     10       4.8069     -0.00000
     11       5.4739     -0.00000
     12       5.7635     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6290      1.00000
      2      -2.2455      1.00000
      3      -1.1372      1.00000
      4      -0.4514      1.00000
      5       0.3171      1.00000
      6       1.2516      1.00000
      7       2.1264      1.00022
      8       2.2988      1.00842
      9       3.5385     -0.00000
     10       4.8069     -0.00000
     11       5.4739     -0.00000
     12       5.7635     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6290      1.00000
      2      -2.2455      1.00000
      3      -1.1372      1.00000
      4      -0.4514      1.00000
      5       0.3171      1.00000
      6       1.2516      1.00000
      7       2.1264      1.00022
      8       2.2988      1.00842
      9       3.5385     -0.00000
     10       4.8069     -0.00000
     11       5.4739     -0.00000
     12       5.7635     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6290      1.00000
      2      -2.2455      1.00000
      3      -1.1372      1.00000
      4      -0.4514      1.00000
      5       0.3171      1.00000
      6       1.2516      1.00000
      7       2.1264      1.00022
      8       2.2988      1.00842
      9       3.5385     -0.00000
     10       4.8069     -0.00000
     11       5.4739     -0.00000
     12       5.7635     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6290      1.00000
      2      -2.2455      1.00000
      3      -1.1372      1.00000
      4      -0.4514      1.00000
      5       0.3171      1.00000
      6       1.2516      1.00000
      7       2.1264      1.00022
      8       2.2988      1.00842
      9       3.5385     -0.00000
     10       4.8069     -0.00000
     11       5.4739     -0.00000
     12       5.7635     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.3926      1.00000
      2      -1.3138      1.00000
      3      -1.3132      1.00000
      4      -0.0511      1.00000
      5      -0.0488      1.00000
      6      -0.0107      1.00000
      7       1.6650      1.00000
      8       1.6654      1.00000
      9       3.1407     -0.00360
     10       4.9073     -0.00000
     11       5.2763     -0.00000
     12       5.2770     -0.00000
 Fermi energy:         2.6947095359

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3646      1.00000
      2      -9.9945      1.00000
      3      -8.0377      1.00000
      4      -5.2021      1.00000
      5      -1.9101      1.00000
      6       2.0776      1.00005
      7       4.5110     -0.00000
      8       6.5218     -0.00000
      9       6.7117     -0.00000
     10      10.8497      0.00000
     11      10.8573      0.00000
     12      15.5283      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1564      1.00000
      2      -9.7855      1.00000
      3      -7.8273      1.00000
      4      -4.9873      1.00000
      5      -1.6997      1.00000
      6       2.2849      1.00661
      7       4.6889     -0.00000
      8       6.6951     -0.00000
      9       6.8809     -0.00000
     10      10.9630      0.00000
     11      11.0103      0.00000
     12      12.6198      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1564      1.00000
      2      -9.7855      1.00000
      3      -7.8273      1.00000
      4      -4.9873      1.00000
      5      -1.6997      1.00000
      6       2.2849      1.00661
      7       4.6889     -0.00000
      8       6.6951     -0.00000
      9       6.8809     -0.00000
     10      10.9630      0.00000
     11      11.0103      0.00000
     12      12.6198      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1564      1.00000
      2      -9.7855      1.00000
      3      -7.8273      1.00000
      4      -4.9873      1.00000
      5      -1.6997      1.00000
      6       2.2849      1.00661
      7       4.6889     -0.00000
      8       6.6951     -0.00000
      9       6.8809     -0.00000
     10      10.9630      0.00000
     11      11.0103      0.00000
     12      12.6198      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5317      1.00000
      2      -9.1581      1.00000
      3      -7.1962      1.00000
      4      -4.3445      1.00000
      5      -1.0713      1.00000
      6       2.8821     -0.01618
      7       5.2106     -0.00000
      8       7.1839     -0.00000
      9       7.3548     -0.00000
     10       9.1129      0.00000
     11      10.0850      0.00000
     12      11.5600      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5317      1.00000
      2      -9.1581      1.00000
      3      -7.1962      1.00000
      4      -4.3445      1.00000
      5      -1.0713      1.00000
      6       2.8821     -0.01618
      7       5.2106     -0.00000
      8       7.1839     -0.00000
      9       7.3548     -0.00000
     10       9.1129      0.00000
     11      10.0850      0.00000
     12      11.5600      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5317      1.00000
      2      -9.1581      1.00000
      3      -7.1962      1.00000
      4      -4.3445      1.00000
      5      -1.0713      1.00000
      6       2.8821     -0.01618
      7       5.2106     -0.00000
      8       7.1839     -0.00000
      9       7.3548     -0.00000
     10       9.1129      0.00000
     11      10.0850      0.00000
     12      11.5601      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4898      1.00000
      2      -8.1114      1.00000
      3      -6.1436      1.00000
      4      -3.2784      1.00000
      5      -0.0377      1.00000
      6       3.7479     -0.00000
      7       5.3964     -0.00000
      8       6.2457     -0.00000
      9       6.7583     -0.00000
     10       8.0956     -0.00000
     11       8.2376      0.00000
     12       8.6125      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4898      1.00000
      2      -8.1114      1.00000
      3      -6.1436      1.00000
      4      -3.2784      1.00000
      5      -0.0377      1.00000
      6       3.7479     -0.00000
      7       5.3964     -0.00000
      8       6.2457     -0.00000
      9       6.7583     -0.00000
     10       8.0956     -0.00000
     11       8.2376      0.00000
     12       8.6125      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4898      1.00000
      2      -8.1114      1.00000
      3      -6.1436      1.00000
      4      -3.2784      1.00000
      5      -0.0377      1.00000
      6       3.7479     -0.00000
      7       5.3964     -0.00000
      8       6.2457     -0.00000
      9       6.7583     -0.00000
     10       8.0956     -0.00000
     11       8.2376      0.00000
     12       8.6125      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0285      1.00000
      2      -6.6430      1.00000
      3      -4.6701      1.00000
      4      -1.8116      1.00000
      5       1.2068      1.00000
      6       2.1960      1.00118
      7       3.4846     -0.00000
      8       5.2234     -0.00000
      9       5.3979     -0.00000
     10       7.3755     -0.00000
     11       7.8752     -0.00000
     12      10.3950      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0285      1.00000
      2      -6.6430      1.00000
      3      -4.6701      1.00000
      4      -1.8116      1.00000
      5       1.2068      1.00000
      6       2.1960      1.00118
      7       3.4846     -0.00000
      8       5.2234     -0.00000
      9       5.3979     -0.00000
     10       7.3755     -0.00000
     11       7.8752     -0.00000
     12      10.3972      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0285      1.00000
      2      -6.6430      1.00000
      3      -4.6701      1.00000
      4      -1.8116      1.00000
      5       1.2068      1.00000
      6       2.1960      1.00118
      7       3.4846     -0.00000
      8       5.2234     -0.00000
      9       5.3979     -0.00000
     10       7.3755     -0.00000
     11       7.8752     -0.00000
     12      10.3938      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1441      1.00000
      2      -4.7527      1.00000
      3      -2.7959      1.00000
      4      -1.1861      1.00000
      5      -0.1941      1.00000
      6       0.7437      1.00000
      7       2.3847      1.02518
      8       3.3833     -0.00001
      9       5.0856     -0.00000
     10       6.8910     -0.00000
     11       7.8850     -0.00000
     12       9.8982      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1441      1.00000
      2      -4.7527      1.00000
      3      -2.7959      1.00000
      4      -1.1861      1.00000
      5      -0.1941      1.00000
      6       0.7437      1.00000
      7       2.3847      1.02518
      8       3.3833     -0.00001
      9       5.0856     -0.00000
     10       6.8910     -0.00000
     11       7.8850     -0.00000
     12       9.8929      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1441      1.00000
      2      -4.7527      1.00000
      3      -2.7959      1.00000
      4      -1.1861      1.00000
      5      -0.1941      1.00000
      6       0.7437      1.00000
      7       2.3847      1.02518
      8       3.3833     -0.00001
      9       5.0856     -0.00000
     10       6.8910     -0.00000
     11       7.8850     -0.00000
     12       9.8973      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8561      1.00000
      2      -3.8198      1.00000
      3      -2.5062      1.00000
      4      -2.4451      1.00000
      5      -0.8204      1.00000
      6       0.0405      1.00000
      7       2.3917      1.02680
      8       2.7520      0.27210
      9       5.2695     -0.00000
     10       5.7080     -0.00000
     11       8.4943      0.00000
     12       9.4082      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8561      1.00000
      2      -3.8198      1.00000
      3      -2.5062      1.00000
      4      -2.4451      1.00000
      5      -0.8204      1.00000
      6       0.0405      1.00000
      7       2.3917      1.02680
      8       2.7520      0.27211
      9       5.2695     -0.00000
     10       5.7080     -0.00000
     11       8.4943      0.00000
     12       9.4554      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8561      1.00000
      2      -3.8198      1.00000
      3      -2.5062      1.00000
      4      -2.4451      1.00000
      5      -0.8204      1.00000
      6       0.0405      1.00000
      7       2.3917      1.02680
      8       2.7520      0.27210
      9       5.2695     -0.00000
     10       5.7080     -0.00000
     11       8.4943      0.00000
     12       9.2829      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7400      1.00000
      2      -9.3673      1.00000
      3      -7.4066      1.00000
      4      -4.5585      1.00000
      5      -1.2803      1.00000
      6       2.6873      0.53773
      7       5.0396     -0.00000
      8       7.0339     -0.00000
      9       7.2079     -0.00000
     10      10.7331      0.00000
     11      10.8266      0.00000
     12      11.4049      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7400      1.00000
      2      -9.3673      1.00000
      3      -7.4066      1.00000
      4      -4.5585      1.00000
      5      -1.2803      1.00000
      6       2.6873      0.53773
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      8       7.0339     -0.00000
      9       7.2079     -0.00000
     10      10.7331      0.00000
     11      10.8266      0.00000
     12      11.4046      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7400      1.00000
      2      -9.3673      1.00000
      3      -7.4066      1.00000
      4      -4.5585      1.00000
      5      -1.2803      1.00000
      6       2.6873      0.53773
      7       5.0396     -0.00000
      8       7.0339     -0.00000
      9       7.2079     -0.00000
     10      10.7331      0.00000
     11      10.8268      0.00000
     12      11.4053      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9067      1.00000
      2      -8.5302      1.00000
      3      -6.5647      1.00000
      4      -3.7038      1.00000
      5      -0.4477      1.00000
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      7       5.6959     -0.00000
      8       7.1694     -0.00000
      9       7.7346     -0.00000
     10       8.1519     -0.00000
     11       8.5632      0.00000
     12       9.5733      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9067      1.00000
      2      -8.5302      1.00000
      3      -6.5647      1.00000
      4      -3.7038      1.00000
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      8       7.1694     -0.00000
      9       7.7346     -0.00000
     10       8.1519     -0.00000
     11       8.5632      0.00000
     12       9.5733      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9067      1.00000
      2      -8.5302      1.00000
      3      -6.5647      1.00000
      4      -3.7038      1.00000
      5      -0.4477      1.00000
      6       3.4427     -0.00000
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      8       7.1694     -0.00000
      9       7.7346     -0.00000
     10       8.1519     -0.00000
     11       8.5632      0.00000
     12       9.5733      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9067      1.00000
      2      -8.5302      1.00000
      3      -6.5647      1.00000
      4      -3.7038      1.00000
      5      -0.4477      1.00000
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      8       7.1694     -0.00000
      9       7.7346     -0.00000
     10       8.1519     -0.00000
     11       8.5632      0.00000
     12       9.5733      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9067      1.00000
      2      -8.5302      1.00000
      3      -6.5647      1.00000
      4      -3.7038      1.00000
      5      -0.4477      1.00000
      6       3.4427     -0.00000
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      8       7.1694     -0.00000
      9       7.7346     -0.00000
     10       8.1519     -0.00000
     11       8.5632      0.00000
     12       9.5732      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9067      1.00000
      2      -8.5302      1.00000
      3      -6.5647      1.00000
      4      -3.7038      1.00000
      5      -0.4477      1.00000
      6       3.4427     -0.00000
      7       5.6959     -0.00000
      8       7.1694     -0.00000
      9       7.7346     -0.00000
     10       8.1519     -0.00000
     11       8.5632      0.00000
     12       9.5733      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6553      1.00000
      2      -7.2726      1.00000
      3      -5.3012      1.00000
      4      -2.4328      1.00000
      5       0.7626      1.00000
      6       3.6514     -0.00000
      7       4.7325     -0.00000
      8       5.3575     -0.00000
      9       6.7156     -0.00000
     10       7.0891     -0.00000
     11       8.2218      0.00000
     12       9.0235      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6553      1.00000
      2      -7.2726      1.00000
      3      -5.3012      1.00000
      4      -2.4328      1.00000
      5       0.7626      1.00000
      6       3.6514     -0.00000
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      8       5.3575     -0.00000
      9       6.7156     -0.00000
     10       7.0891     -0.00000
     11       8.2218      0.00000
     12       9.0236      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6553      1.00000
      2      -7.2726      1.00000
      3      -5.3012      1.00000
      4      -2.4328      1.00000
      5       0.7626      1.00000
      6       3.6514     -0.00000
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      8       5.3575     -0.00000
      9       6.7156     -0.00000
     10       7.0891     -0.00000
     11       8.2218      0.00000
     12       9.0235      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6553      1.00000
      2      -7.2726      1.00000
      3      -5.3012      1.00000
      4      -2.4328      1.00000
      5       0.7626      1.00000
      6       3.6514     -0.00000
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      8       5.3575     -0.00000
      9       6.7156     -0.00000
     10       7.0891     -0.00000
     11       8.2218      0.00000
     12       9.0235      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6553      1.00000
      2      -7.2726      1.00000
      3      -5.3012      1.00000
      4      -2.4328      1.00000
      5       0.7626      1.00000
      6       3.6514     -0.00000
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      8       5.3575     -0.00000
      9       6.7156     -0.00000
     10       7.0891     -0.00000
     11       8.2218      0.00000
     12       9.0235      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6553      1.00000
      2      -7.2726      1.00000
      3      -5.3012      1.00000
      4      -2.4328      1.00000
      5       0.7626      1.00000
      6       3.6514     -0.00000
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      8       5.3575     -0.00000
      9       6.7156     -0.00000
     10       7.0891     -0.00000
     11       8.2218      0.00000
     12       9.0235      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -6.9825      1.00000
      2      -5.5924      1.00000
      3      -3.6214      1.00000
      4      -0.8334      1.00000
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      6       1.9490      1.00000
      7       2.7068      0.45226
      8       3.9558     -0.00000
      9       6.0262     -0.00000
     10       6.6132     -0.00000
     11       7.6320     -0.00000
     12       8.8851      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.9825      1.00000
      2      -5.5924      1.00000
      3      -3.6214      1.00000
      4      -0.8334      1.00000
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     10       6.6132     -0.00000
     11       7.6320     -0.00000
     12       8.8854      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.9825      1.00000
      2      -5.5924      1.00000
      3      -3.6214      1.00000
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      6       1.9490      1.00000
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     10       6.6132     -0.00000
     11       7.6320     -0.00000
     12       8.8855      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -6.9825      1.00000
      2      -5.5924      1.00000
      3      -3.6214      1.00000
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      8       3.9558     -0.00000
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     10       6.6132     -0.00000
     11       7.6320     -0.00000
     12       8.8891      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.9825      1.00000
      2      -5.5924      1.00000
      3      -3.6214      1.00000
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      5       0.5377      1.00000
      6       1.9490      1.00000
      7       2.7068      0.45226
      8       3.9558     -0.00000
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     10       6.6132     -0.00000
     11       7.6320     -0.00000
     12       8.8880      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.9825      1.00000
      2      -5.5924      1.00000
      3      -3.6214      1.00000
      4      -0.8334      1.00000
      5       0.5377      1.00000
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      8       3.9558     -0.00000
      9       6.0262     -0.00000
     10       6.6132     -0.00000
     11       7.6320     -0.00000
     12       8.8855      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.8857      1.00000
      2      -3.4974      1.00000
      3      -2.3814      1.00000
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     10       6.7112     -0.00000
     11       7.1743     -0.00000
     12       8.0459     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8857      1.00000
      2      -3.4974      1.00000
      3      -2.3814      1.00000
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     10       6.7112     -0.00000
     11       7.1743     -0.00000
     12       8.0459     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.8857      1.00000
      2      -3.4974      1.00000
      3      -2.3814      1.00000
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      8       3.9139     -0.00000
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     10       6.7112     -0.00000
     11       7.1743     -0.00000
     12       8.0459     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.8857      1.00000
      2      -3.4974      1.00000
      3      -2.3814      1.00000
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      6       0.9819      1.00000
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      8       3.9139     -0.00000
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     10       6.7112     -0.00000
     11       7.1743     -0.00000
     12       8.0459     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8857      1.00000
      2      -3.4974      1.00000
      3      -2.3814      1.00000
      4      -1.6585      1.00000
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      8       3.9139     -0.00000
      9       4.5093     -0.00000
     10       6.7112     -0.00000
     11       7.1743     -0.00000
     12       8.0459     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.8857      1.00000
      2      -3.4974      1.00000
      3      -2.3814      1.00000
      4      -1.6585      1.00000
      5      -0.9029      1.00000
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      8       3.9139     -0.00000
      9       4.5093     -0.00000
     10       6.7112     -0.00000
     11       7.1743     -0.00000
     12       8.0459     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8641      1.00000
      2      -7.4824      1.00000
      3      -5.5117      1.00000
      4      -2.6423      1.00000
      5       0.5739      1.00000
      6       4.2368     -0.00000
      7       5.7355     -0.00000
      8       6.1914     -0.00000
      9       6.8412     -0.00000
     10       7.2076     -0.00000
     11       7.3349     -0.00000
     12       8.7179      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8641      1.00000
      2      -7.4824      1.00000
      3      -5.5117      1.00000
      4      -2.6423      1.00000
      5       0.5739      1.00000
      6       4.2368     -0.00000
      7       5.7355     -0.00000
      8       6.1914     -0.00000
      9       6.8412     -0.00000
     10       7.2076     -0.00000
     11       7.3349     -0.00000
     12       8.7179      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8641      1.00000
      2      -7.4824      1.00000
      3      -5.5117      1.00000
      4      -2.6423      1.00000
      5       0.5739      1.00000
      6       4.2368     -0.00000
      7       5.7355     -0.00000
      8       6.1914     -0.00000
      9       6.8412     -0.00000
     10       7.2076     -0.00000
     11       7.3349     -0.00000
     12       8.7179      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4015      1.00000
      2      -6.0125      1.00000
      3      -4.0390      1.00000
      4      -1.1890      1.00000
      5       1.7905      1.00000
      6       2.7842      0.16197
      7       4.0552     -0.00000
      8       4.8175     -0.00000
      9       5.6943     -0.00000
     10       5.9537     -0.00000
     11       6.6420     -0.00000
     12       7.7776     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4015      1.00000
      2      -6.0125      1.00000
      3      -4.0390      1.00000
      4      -1.1890      1.00000
      5       1.7905      1.00000
      6       2.7842      0.16197
      7       4.0552     -0.00000
      8       4.8175     -0.00000
      9       5.6943     -0.00000
     10       5.9537     -0.00000
     11       6.6420     -0.00000
     12       7.7776     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4015      1.00000
      2      -6.0125      1.00000
      3      -4.0390      1.00000
      4      -1.1890      1.00000
      5       1.7905      1.00000
      6       2.7842      0.16197
      7       4.0552     -0.00000
      8       4.8175     -0.00000
      9       5.6943     -0.00000
     10       5.9537     -0.00000
     11       6.6420     -0.00000
     12       7.7776     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4015      1.00000
      2      -6.0125      1.00000
      3      -4.0390      1.00000
      4      -1.1890      1.00000
      5       1.7905      1.00000
      6       2.7842      0.16197
      7       4.0552     -0.00000
      8       4.8175     -0.00000
      9       5.6943     -0.00000
     10       5.9537     -0.00000
     11       6.6420     -0.00000
     12       7.7776     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4015      1.00000
      2      -6.0125      1.00000
      3      -4.0390      1.00000
      4      -1.1890      1.00000
      5       1.7905      1.00000
      6       2.7842      0.16197
      7       4.0552     -0.00000
      8       4.8175     -0.00000
      9       5.6943     -0.00000
     10       5.9537     -0.00000
     11       6.6420     -0.00000
     12       7.7776     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4015      1.00000
      2      -6.0125      1.00000
      3      -4.0390      1.00000
      4      -1.1890      1.00000
      5       1.7905      1.00000
      6       2.7842      0.16197
      7       4.0552     -0.00000
      8       4.8175     -0.00000
      9       5.6943     -0.00000
     10       5.9537     -0.00000
     11       6.6420     -0.00000
     12       7.7776     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5156      1.00000
      2      -4.1221      1.00000
      3      -2.1723      1.00000
      4      -0.5710      1.00000
      5       0.4060      1.00000
      6       1.3424      1.00000
      7       2.9342     -0.03530
      8       3.7680     -0.00000
      9       4.4782     -0.00000
     10       5.4320     -0.00000
     11       6.2093     -0.00000
     12       7.6401     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5156      1.00000
      2      -4.1221      1.00000
      3      -2.1723      1.00000
      4      -0.5710      1.00000
      5       0.4060      1.00000
      6       1.3424      1.00000
      7       2.9342     -0.03530
      8       3.7680     -0.00000
      9       4.4782     -0.00000
     10       5.4320     -0.00000
     11       6.2093     -0.00000
     12       7.6402     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5156      1.00000
      2      -4.1221      1.00000
      3      -2.1723      1.00000
      4      -0.5710      1.00000
      5       0.4060      1.00000
      6       1.3424      1.00000
      7       2.9342     -0.03530
      8       3.7680     -0.00000
      9       4.4782     -0.00000
     10       5.4320     -0.00000
     11       6.2093     -0.00000
     12       7.6410     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5156      1.00000
      2      -4.1221      1.00000
      3      -2.1723      1.00000
      4      -0.5710      1.00000
      5       0.4060      1.00000
      6       1.3424      1.00000
      7       2.9342     -0.03530
      8       3.7680     -0.00000
      9       4.4782     -0.00000
     10       5.4320     -0.00000
     11       6.2093     -0.00000
     12       7.6409     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5156      1.00000
      2      -4.1221      1.00000
      3      -2.1723      1.00000
      4      -0.5710      1.00000
      5       0.4060      1.00000
      6       1.3424      1.00000
      7       2.9342     -0.03530
      8       3.7680     -0.00000
      9       4.4782     -0.00000
     10       5.4320     -0.00000
     11       6.2093     -0.00000
     12       7.6413     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5156      1.00000
      2      -4.1221      1.00000
      3      -2.1723      1.00000
      4      -0.5710      1.00000
      5       0.4060      1.00000
      6       1.3424      1.00000
      7       2.9342     -0.03530
      8       3.7680     -0.00000
      9       4.4782     -0.00000
     10       5.4320     -0.00000
     11       6.2093     -0.00000
     12       7.6405     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2317      1.00000
      2      -3.1893      1.00000
      3      -1.8737      1.00000
      4      -1.8307      1.00000
      5      -0.2201      1.00000
      6       0.6617      1.00000
      7       2.8848     -0.01864
      8       3.1267     -0.00470
      9       4.3171     -0.00000
     10       5.6358     -0.00000
     11       5.9917     -0.00000
     12       6.4520     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2317      1.00000
      2      -3.1893      1.00000
      3      -1.8737      1.00000
      4      -1.8307      1.00000
      5      -0.2201      1.00000
      6       0.6617      1.00000
      7       2.8848     -0.01864
      8       3.1267     -0.00470
      9       4.3171     -0.00000
     10       5.6358     -0.00000
     11       5.9917     -0.00000
     12       6.4520     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2317      1.00000
      2      -3.1893      1.00000
      3      -1.8737      1.00000
      4      -1.8307      1.00000
      5      -0.2201      1.00000
      6       0.6617      1.00000
      7       2.8848     -0.01864
      8       3.1267     -0.00470
      9       4.3171     -0.00000
     10       5.6358     -0.00000
     11       5.9917     -0.00000
     12       6.4520     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7257      1.00000
      2      -4.3314      1.00000
      3      -2.3709      1.00000
      4       0.3224      1.00000
      5       1.5881      1.00000
      6       1.8821      1.00000
      7       3.0244     -0.02096
      8       3.3115     -0.00006
      9       4.0310     -0.00000
     10       4.7985     -0.00000
     11       5.6266     -0.00000
     12       7.2954     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7257      1.00000
      2      -4.3314      1.00000
      3      -2.3709      1.00000
      4       0.3224      1.00000
      5       1.5881      1.00000
      6       1.8821      1.00000
      7       3.0244     -0.02096
      8       3.3115     -0.00006
      9       4.0310     -0.00000
     10       4.7985     -0.00000
     11       5.6266     -0.00000
     12       7.2954     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7257      1.00000
      2      -4.3314      1.00000
      3      -2.3709      1.00000
      4       0.3224      1.00000
      5       1.5881      1.00000
      6       1.8821      1.00000
      7       3.0244     -0.02096
      8       3.3115     -0.00006
      9       4.0310     -0.00000
     10       4.7985     -0.00000
     11       5.6266     -0.00000
     12       7.2954     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6290      1.00000
      2      -2.2455      1.00000
      3      -1.1372      1.00000
      4      -0.4514      1.00000
      5       0.3171      1.00000
      6       1.2516      1.00000
      7       2.1264      1.00022
      8       2.2988      1.00842
      9       3.5385     -0.00000
     10       4.8069     -0.00000
     11       5.4739     -0.00000
     12       5.7634     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6290      1.00000
      2      -2.2455      1.00000
      3      -1.1372      1.00000
      4      -0.4514      1.00000
      5       0.3171      1.00000
      6       1.2516      1.00000
      7       2.1264      1.00022
      8       2.2988      1.00842
      9       3.5385     -0.00000
     10       4.8069     -0.00000
     11       5.4739     -0.00000
     12       5.7634     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6290      1.00000
      2      -2.2455      1.00000
      3      -1.1372      1.00000
      4      -0.4514      1.00000
      5       0.3171      1.00000
      6       1.2516      1.00000
      7       2.1264      1.00022
      8       2.2988      1.00842
      9       3.5385     -0.00000
     10       4.8069     -0.00000
     11       5.4739     -0.00000
     12       5.7634     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6290      1.00000
      2      -2.2455      1.00000
      3      -1.1372      1.00000
      4      -0.4514      1.00000
      5       0.3171      1.00000
      6       1.2516      1.00000
      7       2.1264      1.00022
      8       2.2988      1.00842
      9       3.5385     -0.00000
     10       4.8069     -0.00000
     11       5.4739     -0.00000
     12       5.7634     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6290      1.00000
      2      -2.2455      1.00000
      3      -1.1372      1.00000
      4      -0.4514      1.00000
      5       0.3171      1.00000
      6       1.2516      1.00000
      7       2.1264      1.00022
      8       2.2988      1.00842
      9       3.5385     -0.00000
     10       4.8069     -0.00000
     11       5.4739     -0.00000
     12       5.7634     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6290      1.00000
      2      -2.2455      1.00000
      3      -1.1372      1.00000
      4      -0.4514      1.00000
      5       0.3171      1.00000
      6       1.2516      1.00000
      7       2.1264      1.00022
      8       2.2988      1.00842
      9       3.5385     -0.00000
     10       4.8069     -0.00000
     11       5.4739     -0.00000
     12       5.7634     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.3926      1.00000
      2      -1.3138      1.00000
      3      -1.3132      1.00000
      4      -0.0511      1.00000
      5      -0.0488      1.00000
      6      -0.0107      1.00000
      7       1.6650      1.00000
      8       1.6654      1.00000
      9       3.1407     -0.00360
     10       4.9073     -0.00000
     11       5.2763     -0.00000
     12       5.2770     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.085  13.803   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.803  23.557   0.000  -0.004   0.000   0.000  -0.011   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.011  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.085  13.803  -0.000  -0.002   0.000  -0.000  -0.007   0.000
 13.803  23.557  -0.000  -0.004   0.000  -0.000  -0.011   0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000  -0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.011  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
115.998 -61.953   0.000  -0.156  -0.000  -0.000  -0.011   0.000
-61.953  33.089  -0.000   0.075   0.000   0.000   0.007  -0.000
  0.000  -0.000   2.109   0.000  -0.000  -0.327  -0.000   0.000
 -0.156   0.075   0.000   1.655   0.000  -0.000  -0.254  -0.000
 -0.000   0.000  -0.000   0.000   2.109   0.000  -0.000  -0.327
 -0.000   0.000  -0.327  -0.000   0.000   0.051   0.000  -0.000
 -0.011   0.007  -0.000  -0.254  -0.000   0.000   0.039   0.000
  0.000  -0.000   0.000  -0.000  -0.327  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0014: real time      0.0015
    FORHF :  cpu time    262.8385: real time    264.7142
    FORNL :  cpu time      0.3723: real time      0.3774
    FORCOR:  cpu time      1.8717: real time      1.8824
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.112E-05 -.266E-06 0.156E+03   0.475E-13 0.292E-13 -.155E+03   0.113E-05 0.366E-06 -.111E+01
   0.460E-06 -.202E-06 0.531E+02   -.150E-12 -.863E-13 -.529E+02   -.594E-06 0.197E-06 -.190E+00
   0.506E-05 -.252E-05 -.531E+02   0.142E-12 0.892E-13 0.529E+02   -.499E-05 0.300E-05 0.191E+00
   0.154E-05 -.150E-05 -.156E+03   -.385E-13 -.274E-13 0.155E+03   -.186E-05 0.177E-05 0.112E+01
 -----------------------------------------------------------------------------------------------
   0.724E-05 -.420E-05 -.862E-02   0.721E-15 0.484E-14 0.000E+00   -.632E-05 0.533E-05 0.868E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000     -0.000000      0.018836
      1.42873      0.82488      2.35477        -0.000000     -0.000000      0.004730
      2.85746      1.64976      4.64562         0.000001      0.000000     -0.001735
      0.00000      0.00000      7.00178        -0.000000     -0.000000     -0.021831
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000001      0.000639


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.94394664 eV

  energy  without entropy=      -10.94039780  energy(sigma->0) =      -10.94276369
 
 d Force = 0.4562685E-04[ 0.353E-04, 0.559E-04]  d Energy = 0.6210089E-04-0.165E-04
 d Force =-0.2948556E+00[-0.295E+00,-0.295E+00]  d Ewald  =-0.2948556E+00 0.192E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.8663: real time      1.8774


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.242E-04   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.4104
 eigenvalue spectrum of G is  2.4931  4.3276


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0053: real time      0.0795
    FEWALD:  cpu time      0.0003: real time      0.0002
    ORTHCH:  cpu time      0.0486: real time      0.0489
    POTLOK:  cpu time      1.8713: real time      1.8832
    EDDIAG:  cpu time    321.5892: real time    324.2944
    CHARGE:  cpu time      0.2006: real time      0.2024
 writing wavefunctions
     LOOP+:  cpu time   2526.8939: real time   2548.3455


--------------------------------------- Iteration      5(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6499: real time      0.6554
    SETDIJ:  cpu time      1.2220: real time      1.2271
    TRIAL :  cpu time    320.9319: real time    323.5828
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2011: real time      0.2029
    --------------------------------------------
      LOOP:  cpu time    323.0141: real time    325.6788

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2042811E-03  (-0.1645479E-03)
 number of electron      12.0000000 magnetization      -0.0000184
 augmentation part       -0.0011799 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       280.01679418
  -Hartree energ DENC   =      -511.38125232
  -exchange      EXHF   =        26.50560414
  -V(xc)+E(xc)   XCENC  =       -66.88648188
  PAW double counting   =     81240.61055886   -81159.84572042
  entropy T*S    EENTRO =        -0.00362407
  eigenvalues    EBANDS =       -34.86905682
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94373587 eV

  energy without entropy =      -10.94011181  energy(sigma->0) =      -10.94252785
  exchange ACFDT corr.  =        -0.00466235  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6492
    SETDIJ:  cpu time      1.2329: real time      1.2388
    TRIAL :  cpu time    321.6688: real time    324.3040
    CORREC:  cpu time      0.0030: real time      0.0031
    CHARGE:  cpu time      0.2010: real time      0.2028
    --------------------------------------------
      LOOP:  cpu time    323.7499: real time    326.3984

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1280811E-03  (-0.1128725E-03)
 number of electron      12.0000000 magnetization      -0.0000183
 augmentation part       -0.0011750 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       280.01679418
  -Hartree energ DENC   =      -511.47196362
  -exchange      EXHF   =        26.50641814
  -V(xc)+E(xc)   XCENC  =       -66.88619787
  PAW double counting   =     81244.07031560   -81163.30546275
  entropy T*S    EENTRO =        -0.00363053
  eigenvalues    EBANDS =       -34.77957672
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94386396 eV

  energy without entropy =      -10.94023342  energy(sigma->0) =      -10.94265378
  exchange ACFDT corr.  =        -0.00467176  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6427: real time      0.6483
    SETDIJ:  cpu time      1.2329: real time      1.2383
    TRIAL :  cpu time    321.7958: real time    324.4370
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2010: real time      0.2028
    --------------------------------------------
      LOOP:  cpu time    323.8761: real time    326.5300

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8366744E-04  (-0.5716805E-04)
 number of electron      12.0000000 magnetization      -0.0000180
 augmentation part       -0.0011697 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       280.01679418
  -Hartree energ DENC   =      -511.53931483
  -exchange      EXHF   =        26.50713854
  -V(xc)+E(xc)   XCENC  =       -66.88594189
  PAW double counting   =     81248.60591705   -81167.84109141
  entropy T*S    EENTRO =        -0.00363069
  eigenvalues    EBANDS =       -34.71325188
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94394762 eV

  energy without entropy =      -10.94031693  energy(sigma->0) =      -10.94273739
  exchange ACFDT corr.  =        -0.00467975  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6443: real time      0.6499
    SETDIJ:  cpu time      1.2324: real time      1.2378
    TRIAL :  cpu time    320.7118: real time    323.3371
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2017: real time      0.2034
    --------------------------------------------
      LOOP:  cpu time    322.7942: real time    325.4324

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4137207E-04  (-0.2960337E-04)
 number of electron      12.0000000 magnetization      -0.0000178
 augmentation part       -0.0011647 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       280.01679418
  -Hartree energ DENC   =      -511.54844309
  -exchange      EXHF   =        26.50743077
  -V(xc)+E(xc)   XCENC  =       -66.88583873
  PAW double counting   =     81252.17150181   -81171.40667333
  entropy T*S    EENTRO =        -0.00362806
  eigenvalues    EBANDS =       -34.70456306
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94398900 eV

  energy without entropy =      -10.94036094  energy(sigma->0) =      -10.94277964
  exchange ACFDT corr.  =        -0.00467903  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6488
    SETDIJ:  cpu time      1.2344: real time      1.2398
    TRIAL :  cpu time    321.0594: real time    323.6950
    CORREC:  cpu time      0.0029: real time      0.0030
    CHARGE:  cpu time      0.2009: real time      0.2028
    --------------------------------------------
      LOOP:  cpu time    323.1417: real time    325.7902

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2346071E-04  (-0.2122969E-04)
 number of electron      12.0000000 magnetization      -0.0000176
 augmentation part       -0.0011607 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       280.01679418
  -Hartree energ DENC   =      -511.52700284
  -exchange      EXHF   =        26.50741173
  -V(xc)+E(xc)   XCENC  =       -66.88584841
  PAW double counting   =     81254.49774320   -81173.73286629
  entropy T*S    EENTRO =        -0.00362671
  eigenvalues    EBANDS =       -34.72604911
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94401246 eV

  energy without entropy =      -10.94038574  energy(sigma->0) =      -10.94280355
  exchange ACFDT corr.  =        -0.00467537  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6428: real time      0.6485
    SETDIJ:  cpu time      1.2343: real time      1.2401
    TRIAL :  cpu time    321.4575: real time    324.1319
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2008: real time      0.2026
    --------------------------------------------
      LOOP:  cpu time    323.5389: real time    326.2266

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1702081E-04  (-0.1308340E-04)
 number of electron      12.0000000 magnetization      -0.0000173
 augmentation part       -0.0011577 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       280.01679418
  -Hartree energ DENC   =      -511.51022141
  -exchange      EXHF   =        26.50730725
  -V(xc)+E(xc)   XCENC  =       -66.88588969
  PAW double counting   =     81256.05609139   -81175.29117202
  entropy T*S    EENTRO =        -0.00362757
  eigenvalues    EBANDS =       -34.74274561
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94402948 eV

  energy without entropy =      -10.94040191  energy(sigma->0) =      -10.94282029
  exchange ACFDT corr.  =        -0.00467360  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6488
    SETDIJ:  cpu time      1.2337: real time      1.2394
    TRIAL :  cpu time    321.4617: real time    324.1075
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2007: real time      0.2024
    --------------------------------------------
      LOOP:  cpu time    323.5428: real time    326.2018

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1042218E-04  (-0.7620312E-05)
 number of electron      12.0000000 magnetization      -0.0000170
 augmentation part       -0.0011556 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       280.01679418
  -Hartree energ DENC   =      -511.50845605
  -exchange      EXHF   =        26.50724045
  -V(xc)+E(xc)   XCENC  =       -66.88591768
  PAW double counting   =     81257.31297290   -81176.54801819
  entropy T*S    EENTRO =        -0.00362917
  eigenvalues    EBANDS =       -34.74446109
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94403990 eV

  energy without entropy =      -10.94041073  energy(sigma->0) =      -10.94283018
  exchange ACFDT corr.  =        -0.00467462  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6445: real time      0.6501
    SETDIJ:  cpu time      1.2341: real time      1.2396
    TRIAL :  cpu time    321.8801: real time    324.5277
    CORREC:  cpu time      0.0031: real time      0.0032
    EDDIAG:  cpu time    321.2244: real time    323.9309
    CHARGE:  cpu time      0.2007: real time      0.2025
    --------------------------------------------
      LOOP:  cpu time    645.1883: real time    650.5553

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6023576E-05  (-0.4294608E-05)
 number of electron      12.0000000 magnetization      -0.0000168
 augmentation part       -0.0011540 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       280.01679418
  -Hartree energ DENC   =      -511.51250742
  -exchange      EXHF   =        26.50721927
  -V(xc)+E(xc)   XCENC  =       -66.88592883
  PAW double counting   =     81258.53407217   -81177.76909414
  entropy T*S    EENTRO =        -0.00363023
  eigenvalues    EBANDS =       -34.74040613
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94404592 eV

  energy without entropy =      -10.94041569  energy(sigma->0) =      -10.94283585
  exchange ACFDT corr.  =        -0.00467655  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.8700


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4544       2 -70.3644       3 -70.3658       4 -70.4522
 
 
 
 E-fermi :   2.6962     XC(G=0):  -4.7769     alpha+bet : -8.1680

 Fermi energy:         2.6961706697

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3671      1.00000
      2      -9.9973      1.00000
      3      -8.0369      1.00000
      4      -5.1983      1.00000
      5      -1.9082      1.00000
      6       2.0850      1.00007
      7       4.5129     -0.00000
      8       6.5225     -0.00000
      9       6.7135     -0.00000
     10      10.8526      0.00000
     11      10.8562      0.00000
     12      15.5283      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1590      1.00000
      2      -9.7883      1.00000
      3      -7.8265      1.00000
      4      -4.9835      1.00000
      5      -1.6979      1.00000
      6       2.2920      1.00729
      7       4.6906     -0.00000
      8       6.6957     -0.00000
      9       6.8827     -0.00000
     10      10.9652      0.00000
     11      11.0095      0.00000
     12      12.6177      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1590      1.00000
      2      -9.7883      1.00000
      3      -7.8265      1.00000
      4      -4.9835      1.00000
      5      -1.6979      1.00000
      6       2.2920      1.00729
      7       4.6906     -0.00000
      8       6.6957     -0.00000
      9       6.8827     -0.00000
     10      10.9652      0.00000
     11      11.0095      0.00000
     12      12.6177      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1590      1.00000
      2      -9.7883      1.00000
      3      -7.8265      1.00000
      4      -4.9835      1.00000
      5      -1.6979      1.00000
      6       2.2920      1.00729
      7       4.6906     -0.00000
      8       6.6957     -0.00000
      9       6.8827     -0.00000
     10      10.9652      0.00000
     11      11.0095      0.00000
     12      12.6177      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5343      1.00000
      2      -9.1610      1.00000
      3      -7.1955      1.00000
      4      -4.3408      1.00000
      5      -1.0697      1.00000
      6       2.8885     -0.01984
      7       5.2122     -0.00000
      8       7.1844     -0.00000
      9       7.3562     -0.00000
     10       9.1106      0.00000
     11      10.0823      0.00000
     12      11.5518      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5343      1.00000
      2      -9.1610      1.00000
      3      -7.1955      1.00000
      4      -4.3408      1.00000
      5      -1.0697      1.00000
      6       2.8885     -0.01984
      7       5.2122     -0.00000
      8       7.1844     -0.00000
      9       7.3562     -0.00000
     10       9.1106      0.00000
     11      10.0823      0.00000
     12      11.5507      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5343      1.00000
      2      -9.1610      1.00000
      3      -7.1955      1.00000
      4      -4.3408      1.00000
      5      -1.0697      1.00000
      6       2.8885     -0.01984
      7       5.2122     -0.00000
      8       7.1844     -0.00000
      9       7.3562     -0.00000
     10       9.1106      0.00000
     11      10.0823      0.00000
     12      11.5507      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4924      1.00000
      2      -8.1143      1.00000
      3      -6.1430      1.00000
      4      -3.2749      1.00000
      5      -0.0364      1.00000
      6       3.7527     -0.00000
      7       5.3947     -0.00000
      8       6.2462     -0.00000
      9       6.7557     -0.00000
     10       8.0959     -0.00000
     11       8.2382      0.00000
     12       8.6138      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4924      1.00000
      2      -8.1143      1.00000
      3      -6.1430      1.00000
      4      -3.2749      1.00000
      5      -0.0364      1.00000
      6       3.7527     -0.00000
      7       5.3947     -0.00000
      8       6.2462     -0.00000
      9       6.7557     -0.00000
     10       8.0959     -0.00000
     11       8.2382      0.00000
     12       8.6138      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4924      1.00000
      2      -8.1143      1.00000
      3      -6.1430      1.00000
      4      -3.2749      1.00000
      5      -0.0364      1.00000
      6       3.7527     -0.00000
      7       5.3947     -0.00000
      8       6.2462     -0.00000
      9       6.7557     -0.00000
     10       8.0959     -0.00000
     11       8.2382      0.00000
     12       8.6138      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0312      1.00000
      2      -6.6460      1.00000
      3      -4.6696      1.00000
      4      -1.8084      1.00000
      5       1.2070      1.00000
      6       2.1937      1.00108
      7       3.4814     -0.00000
      8       5.2252     -0.00000
      9       5.4012     -0.00000
     10       7.3767     -0.00000
     11       7.8782     -0.00000
     12      10.3943      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0312      1.00000
      2      -6.6460      1.00000
      3      -4.6696      1.00000
      4      -1.8084      1.00000
      5       1.2070      1.00000
      6       2.1937      1.00108
      7       3.4814     -0.00000
      8       5.2252     -0.00000
      9       5.4011     -0.00000
     10       7.3767     -0.00000
     11       7.8782     -0.00000
     12      10.3948      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0312      1.00000
      2      -6.6460      1.00000
      3      -4.6696      1.00000
      4      -1.8084      1.00000
      5       1.2070      1.00000
      6       2.1937      1.00108
      7       3.4814     -0.00000
      8       5.2252     -0.00000
      9       5.4012     -0.00000
     10       7.3767     -0.00000
     11       7.8782     -0.00000
     12      10.3953      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1469      1.00000
      2      -4.7559      1.00000
      3      -2.7956      1.00000
      4      -1.1890      1.00000
      5      -0.1942      1.00000
      6       0.7433      1.00000
      7       2.3850      1.02502
      8       3.3843     -0.00001
      9       5.0886     -0.00000
     10       6.8954     -0.00000
     11       7.8863     -0.00000
     12       9.8957      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1469      1.00000
      2      -4.7559      1.00000
      3      -2.7956      1.00000
      4      -1.1890      1.00000
      5      -0.1942      1.00000
      6       0.7433      1.00000
      7       2.3850      1.02502
      8       3.3843     -0.00001
      9       5.0886     -0.00000
     10       6.8954     -0.00000
     11       7.8863     -0.00000
     12       9.8949      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1469      1.00000
      2      -4.7559      1.00000
      3      -2.7956      1.00000
      4      -1.1890      1.00000
      5      -0.1942      1.00000
      6       0.7433      1.00000
      7       2.3850      1.02502
      8       3.3843     -0.00001
      9       5.0886     -0.00000
     10       6.8954     -0.00000
     11       7.8863     -0.00000
     12       9.8929      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8594      1.00000
      2      -3.8226      1.00000
      3      -2.5096      1.00000
      4      -2.4483      1.00000
      5      -0.8204      1.00000
      6       0.0411      1.00000
      7       2.3942      1.02715
      8       2.7559      0.26308
      9       5.2700     -0.00000
     10       5.7098     -0.00000
     11       8.4988      0.00000
     12       9.5596      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8594      1.00000
      2      -3.8226      1.00000
      3      -2.5096      1.00000
      4      -2.4483      1.00000
      5      -0.8204      1.00000
      6       0.0411      1.00000
      7       2.3942      1.02715
      8       2.7559      0.26308
      9       5.2700     -0.00000
     10       5.7098     -0.00000
     11       8.4988      0.00000
     12       9.6360      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8594      1.00000
      2      -3.8226      1.00000
      3      -2.5096      1.00000
      4      -2.4483      1.00000
      5      -0.8204      1.00000
      6       0.0411      1.00000
      7       2.3942      1.02715
      8       2.7559      0.26308
      9       5.2700     -0.00000
     10       5.7098     -0.00000
     11       8.4988      0.00000
     12       9.2746      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7425      1.00000
      2      -9.3701      1.00000
      3      -7.4059      1.00000
      4      -4.5548      1.00000
      5      -1.2786      1.00000
      6       2.6940      0.51494
      7       5.0413     -0.00000
      8       7.0344     -0.00000
      9       7.2095     -0.00000
     10      10.7319      0.00000
     11      10.8230      0.00000
     12      11.4043      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7425      1.00000
      2      -9.3701      1.00000
      3      -7.4059      1.00000
      4      -4.5548      1.00000
      5      -1.2786      1.00000
      6       2.6940      0.51494
      7       5.0413     -0.00000
      8       7.0344     -0.00000
      9       7.2095     -0.00000
     10      10.7319      0.00000
     11      10.8232      0.00000
     12      11.4053      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7425      1.00000
      2      -9.3701      1.00000
      3      -7.4059      1.00000
      4      -4.5548      1.00000
      5      -1.2786      1.00000
      6       2.6940      0.51494
      7       5.0413     -0.00000
      8       7.0344     -0.00000
      9       7.2095     -0.00000
     10      10.7319      0.00000
     11      10.8230      0.00000
     12      11.4044      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9093      1.00000
      2      -8.5332      1.00000
      3      -6.5641      1.00000
      4      -3.7003      1.00000
      5      -0.4462      1.00000
      6       3.4484     -0.00000
      7       5.6973     -0.00000
      8       7.1672     -0.00000
      9       7.7350     -0.00000
     10       8.1528     -0.00000
     11       8.5603      0.00000
     12       9.5802      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9093      1.00000
      2      -8.5332      1.00000
      3      -6.5641      1.00000
      4      -3.7003      1.00000
      5      -0.4462      1.00000
      6       3.4484     -0.00000
      7       5.6973     -0.00000
      8       7.1672     -0.00000
      9       7.7350     -0.00000
     10       8.1528     -0.00000
     11       8.5602      0.00000
     12       9.5913      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9093      1.00000
      2      -8.5332      1.00000
      3      -6.5641      1.00000
      4      -3.7003      1.00000
      5      -0.4462      1.00000
      6       3.4484     -0.00000
      7       5.6973     -0.00000
      8       7.1672     -0.00000
      9       7.7350     -0.00000
     10       8.1528     -0.00000
     11       8.5602      0.00000
     12       9.5753      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9093      1.00000
      2      -8.5332      1.00000
      3      -6.5641      1.00000
      4      -3.7003      1.00000
      5      -0.4462      1.00000
      6       3.4484     -0.00000
      7       5.6973     -0.00000
      8       7.1672     -0.00000
      9       7.7350     -0.00000
     10       8.1528     -0.00000
     11       8.5603      0.00000
     12       9.5824      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9093      1.00000
      2      -8.5332      1.00000
      3      -6.5641      1.00000
      4      -3.7003      1.00000
      5      -0.4462      1.00000
      6       3.4484     -0.00000
      7       5.6973     -0.00000
      8       7.1672     -0.00000
      9       7.7350     -0.00000
     10       8.1528     -0.00000
     11       8.5602      0.00000
     12       9.5814      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9093      1.00000
      2      -8.5332      1.00000
      3      -6.5641      1.00000
      4      -3.7003      1.00000
      5      -0.4462      1.00000
      6       3.4484     -0.00000
      7       5.6973     -0.00000
      8       7.1672     -0.00000
      9       7.7350     -0.00000
     10       8.1528     -0.00000
     11       8.5613      0.00000
     12       9.6745      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6579      1.00000
      2      -7.2757      1.00000
      3      -5.3006      1.00000
      4      -2.4294      1.00000
      5       0.7637      1.00000
      6       3.6497     -0.00000
      7       4.7340     -0.00000
      8       5.3565     -0.00000
      9       6.7167     -0.00000
     10       7.0892     -0.00000
     11       8.2195      0.00000
     12       9.0190      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6579      1.00000
      2      -7.2757      1.00000
      3      -5.3006      1.00000
      4      -2.4294      1.00000
      5       0.7637      1.00000
      6       3.6497     -0.00000
      7       4.7340     -0.00000
      8       5.3565     -0.00000
      9       6.7167     -0.00000
     10       7.0892     -0.00000
     11       8.2195      0.00000
     12       9.0190      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6579      1.00000
      2      -7.2757      1.00000
      3      -5.3006      1.00000
      4      -2.4294      1.00000
      5       0.7637      1.00000
      6       3.6497     -0.00000
      7       4.7340     -0.00000
      8       5.3565     -0.00000
      9       6.7167     -0.00000
     10       7.0892     -0.00000
     11       8.2195      0.00000
     12       9.0189      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6579      1.00000
      2      -7.2757      1.00000
      3      -5.3006      1.00000
      4      -2.4294      1.00000
      5       0.7637      1.00000
      6       3.6497     -0.00000
      7       4.7340     -0.00000
      8       5.3565     -0.00000
      9       6.7167     -0.00000
     10       7.0892     -0.00000
     11       8.2195      0.00000
     12       9.0189      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6579      1.00000
      2      -7.2757      1.00000
      3      -5.3006      1.00000
      4      -2.4294      1.00000
      5       0.7637      1.00000
      6       3.6497     -0.00000
      7       4.7340     -0.00000
      8       5.3565     -0.00000
      9       6.7167     -0.00000
     10       7.0892     -0.00000
     11       8.2195      0.00000
     12       9.0189      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6579      1.00000
      2      -7.2757      1.00000
      3      -5.3006      1.00000
      4      -2.4294      1.00000
      5       0.7637      1.00000
      6       3.6497     -0.00000
      7       4.7340     -0.00000
      8       5.3565     -0.00000
      9       6.7167     -0.00000
     10       7.0892     -0.00000
     11       8.2195      0.00000
     12       9.0189      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -6.9853      1.00000
      2      -5.5955      1.00000
      3      -3.6210      1.00000
      4      -0.8306      1.00000
      5       0.5349      1.00000
      6       1.9466      1.00000
      7       2.7067      0.45679
      8       3.9561     -0.00000
      9       6.0296     -0.00000
     10       6.6165     -0.00000
     11       7.6305     -0.00000
     12       8.9339      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.9853      1.00000
      2      -5.5955      1.00000
      3      -3.6210      1.00000
      4      -0.8306      1.00000
      5       0.5349      1.00000
      6       1.9466      1.00000
      7       2.7067      0.45679
      8       3.9561     -0.00000
      9       6.0296     -0.00000
     10       6.6165     -0.00000
     11       7.6305     -0.00000
     12       8.9347      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.9853      1.00000
      2      -5.5955      1.00000
      3      -3.6210      1.00000
      4      -0.8306      1.00000
      5       0.5349      1.00000
      6       1.9466      1.00000
      7       2.7067      0.45679
      8       3.9561     -0.00000
      9       6.0296     -0.00000
     10       6.6165     -0.00000
     11       7.6305     -0.00000
     12       8.9347      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -6.9853      1.00000
      2      -5.5955      1.00000
      3      -3.6210      1.00000
      4      -0.8306      1.00000
      5       0.5349      1.00000
      6       1.9466      1.00000
      7       2.7067      0.45679
      8       3.9561     -0.00000
      9       6.0296     -0.00000
     10       6.6165     -0.00000
     11       7.6305     -0.00000
     12       8.9348      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.9853      1.00000
      2      -5.5955      1.00000
      3      -3.6210      1.00000
      4      -0.8306      1.00000
      5       0.5349      1.00000
      6       1.9466      1.00000
      7       2.7067      0.45679
      8       3.9561     -0.00000
      9       6.0296     -0.00000
     10       6.6165     -0.00000
     11       7.6305     -0.00000
     12       8.9347      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.9853      1.00000
      2      -5.5955      1.00000
      3      -3.6210      1.00000
      4      -0.8306      1.00000
      5       0.5349      1.00000
      6       1.9466      1.00000
      7       2.7067      0.45679
      8       3.9561     -0.00000
      9       6.0296     -0.00000
     10       6.6165     -0.00000
     11       7.6305     -0.00000
     12       8.9349      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.8886      1.00000
      2      -3.5007      1.00000
      3      -2.3845      1.00000
      4      -1.6589      1.00000
      5      -0.9054      1.00000
      6       0.9828      1.00000
      7       1.7189      1.00000
      8       3.9170     -0.00000
      9       4.5102     -0.00000
     10       6.7118     -0.00000
     11       7.1734     -0.00000
     12       8.0477     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8886      1.00000
      2      -3.5007      1.00000
      3      -2.3845      1.00000
      4      -1.6589      1.00000
      5      -0.9054      1.00000
      6       0.9828      1.00000
      7       1.7189      1.00000
      8       3.9170     -0.00000
      9       4.5102     -0.00000
     10       6.7118     -0.00000
     11       7.1734     -0.00000
     12       8.0477     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.8886      1.00000
      2      -3.5007      1.00000
      3      -2.3845      1.00000
      4      -1.6589      1.00000
      5      -0.9054      1.00000
      6       0.9828      1.00000
      7       1.7189      1.00000
      8       3.9170     -0.00000
      9       4.5102     -0.00000
     10       6.7118     -0.00000
     11       7.1734     -0.00000
     12       8.0477     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.8886      1.00000
      2      -3.5007      1.00000
      3      -2.3845      1.00000
      4      -1.6589      1.00000
      5      -0.9054      1.00000
      6       0.9828      1.00000
      7       1.7189      1.00000
      8       3.9170     -0.00000
      9       4.5102     -0.00000
     10       6.7118     -0.00000
     11       7.1734     -0.00000
     12       8.0477     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8886      1.00000
      2      -3.5007      1.00000
      3      -2.3845      1.00000
      4      -1.6589      1.00000
      5      -0.9054      1.00000
      6       0.9828      1.00000
      7       1.7189      1.00000
      8       3.9170     -0.00000
      9       4.5102     -0.00000
     10       6.7118     -0.00000
     11       7.1734     -0.00000
     12       8.0477     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.8886      1.00000
      2      -3.5007      1.00000
      3      -2.3845      1.00000
      4      -1.6589      1.00000
      5      -0.9054      1.00000
      6       0.9828      1.00000
      7       1.7189      1.00000
      8       3.9170     -0.00000
      9       4.5102     -0.00000
     10       6.7118     -0.00000
     11       7.1734     -0.00000
     12       8.0477     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8667      1.00000
      2      -7.4854      1.00000
      3      -5.5111      1.00000
      4      -2.6389      1.00000
      5       0.5751      1.00000
      6       4.2407     -0.00000
      7       5.7332     -0.00000
      8       6.1894     -0.00000
      9       6.8414     -0.00000
     10       7.2046     -0.00000
     11       7.3324     -0.00000
     12       8.7178      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8667      1.00000
      2      -7.4854      1.00000
      3      -5.5111      1.00000
      4      -2.6389      1.00000
      5       0.5751      1.00000
      6       4.2407     -0.00000
      7       5.7332     -0.00000
      8       6.1894     -0.00000
      9       6.8414     -0.00000
     10       7.2046     -0.00000
     11       7.3324     -0.00000
     12       8.7178      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8667      1.00000
      2      -7.4854      1.00000
      3      -5.5111      1.00000
      4      -2.6389      1.00000
      5       0.5751      1.00000
      6       4.2407     -0.00000
      7       5.7332     -0.00000
      8       6.1894     -0.00000
      9       6.8414     -0.00000
     10       7.2046     -0.00000
     11       7.3324     -0.00000
     12       8.7178      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4042      1.00000
      2      -6.0156      1.00000
      3      -4.0386      1.00000
      4      -1.1858      1.00000
      5       1.7906      1.00000
      6       2.7819      0.17353
      7       4.0520     -0.00000
      8       4.8155     -0.00000
      9       5.6937     -0.00000
     10       5.9552     -0.00000
     11       6.6423     -0.00000
     12       7.7779     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4042      1.00000
      2      -6.0156      1.00000
      3      -4.0386      1.00000
      4      -1.1858      1.00000
      5       1.7906      1.00000
      6       2.7819      0.17353
      7       4.0520     -0.00000
      8       4.8155     -0.00000
      9       5.6937     -0.00000
     10       5.9552     -0.00000
     11       6.6423     -0.00000
     12       7.7779     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4042      1.00000
      2      -6.0156      1.00000
      3      -4.0386      1.00000
      4      -1.1858      1.00000
      5       1.7906      1.00000
      6       2.7819      0.17353
      7       4.0520     -0.00000
      8       4.8155     -0.00000
      9       5.6937     -0.00000
     10       5.9552     -0.00000
     11       6.6423     -0.00000
     12       7.7779     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4042      1.00000
      2      -6.0156      1.00000
      3      -4.0386      1.00000
      4      -1.1858      1.00000
      5       1.7906      1.00000
      6       2.7819      0.17353
      7       4.0520     -0.00000
      8       4.8155     -0.00000
      9       5.6937     -0.00000
     10       5.9552     -0.00000
     11       6.6423     -0.00000
     12       7.7779     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4042      1.00000
      2      -6.0156      1.00000
      3      -4.0386      1.00000
      4      -1.1858      1.00000
      5       1.7906      1.00000
      6       2.7819      0.17353
      7       4.0520     -0.00000
      8       4.8155     -0.00000
      9       5.6937     -0.00000
     10       5.9552     -0.00000
     11       6.6423     -0.00000
     12       7.7779     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4042      1.00000
      2      -6.0156      1.00000
      3      -4.0386      1.00000
      4      -1.1858      1.00000
      5       1.7906      1.00000
      6       2.7819      0.17353
      7       4.0520     -0.00000
      8       4.8155     -0.00000
      9       5.6937     -0.00000
     10       5.9552     -0.00000
     11       6.6423     -0.00000
     12       7.7779     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5184      1.00000
      2      -4.1253      1.00000
      3      -2.1720      1.00000
      4      -0.5738      1.00000
      5       0.4059      1.00000
      6       1.3419      1.00000
      7       2.9343     -0.03524
      8       3.7680     -0.00000
      9       4.4768     -0.00000
     10       5.4319     -0.00000
     11       6.2092     -0.00000
     12       7.6396     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5184      1.00000
      2      -4.1253      1.00000
      3      -2.1720      1.00000
      4      -0.5738      1.00000
      5       0.4059      1.00000
      6       1.3419      1.00000
      7       2.9343     -0.03524
      8       3.7680     -0.00000
      9       4.4768     -0.00000
     10       5.4319     -0.00000
     11       6.2092     -0.00000
     12       7.6391     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5184      1.00000
      2      -4.1253      1.00000
      3      -2.1720      1.00000
      4      -0.5738      1.00000
      5       0.4059      1.00000
      6       1.3419      1.00000
      7       2.9343     -0.03524
      8       3.7680     -0.00000
      9       4.4768     -0.00000
     10       5.4319     -0.00000
     11       6.2092     -0.00000
     12       7.6382     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5184      1.00000
      2      -4.1253      1.00000
      3      -2.1720      1.00000
      4      -0.5738      1.00000
      5       0.4059      1.00000
      6       1.3419      1.00000
      7       2.9343     -0.03524
      8       3.7680     -0.00000
      9       4.4769     -0.00000
     10       5.4319     -0.00000
     11       6.2092     -0.00000
     12       7.6381     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5184      1.00000
      2      -4.1253      1.00000
      3      -2.1720      1.00000
      4      -0.5738      1.00000
      5       0.4059      1.00000
      6       1.3419      1.00000
      7       2.9343     -0.03524
      8       3.7680     -0.00000
      9       4.4768     -0.00000
     10       5.4319     -0.00000
     11       6.2092     -0.00000
     12       7.6389     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5184      1.00000
      2      -4.1253      1.00000
      3      -2.1720      1.00000
      4      -0.5738      1.00000
      5       0.4059      1.00000
      6       1.3419      1.00000
      7       2.9343     -0.03524
      8       3.7680     -0.00000
      9       4.4768     -0.00000
     10       5.4319     -0.00000
     11       6.2092     -0.00000
     12       7.6380     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2349      1.00000
      2      -3.1922      1.00000
      3      -1.8771      1.00000
      4      -1.8340      1.00000
      5      -0.2201      1.00000
      6       0.6623      1.00000
      7       2.8869     -0.01936
      8       3.1290     -0.00462
      9       4.3157     -0.00000
     10       5.6340     -0.00000
     11       5.9920     -0.00000
     12       6.4530     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2349      1.00000
      2      -3.1922      1.00000
      3      -1.8771      1.00000
      4      -1.8340      1.00000
      5      -0.2201      1.00000
      6       0.6623      1.00000
      7       2.8869     -0.01936
      8       3.1290     -0.00462
      9       4.3157     -0.00000
     10       5.6340     -0.00000
     11       5.9920     -0.00000
     12       6.4530     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2349      1.00000
      2      -3.1922      1.00000
      3      -1.8771      1.00000
      4      -1.8340      1.00000
      5      -0.2201      1.00000
      6       0.6623      1.00000
      7       2.8869     -0.01936
      8       3.1290     -0.00462
      9       4.3157     -0.00000
     10       5.6340     -0.00000
     11       5.9920     -0.00000
     12       6.4530     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7286      1.00000
      2      -4.3346      1.00000
      3      -2.3706      1.00000
      4       0.3247      1.00000
      5       1.5852      1.00000
      6       1.8794      1.00000
      7       3.0216     -0.02193
      8       3.3085     -0.00007
      9       4.0313     -0.00000
     10       4.7986     -0.00000
     11       5.6274     -0.00000
     12       7.2992     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7286      1.00000
      2      -4.3346      1.00000
      3      -2.3706      1.00000
      4       0.3247      1.00000
      5       1.5852      1.00000
      6       1.8794      1.00000
      7       3.0216     -0.02193
      8       3.3085     -0.00007
      9       4.0313     -0.00000
     10       4.7986     -0.00000
     11       5.6274     -0.00000
     12       7.2992     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7286      1.00000
      2      -4.3346      1.00000
      3      -2.3706      1.00000
      4       0.3247      1.00000
      5       1.5852      1.00000
      6       1.8794      1.00000
      7       3.0216     -0.02193
      8       3.3085     -0.00007
      9       4.0313     -0.00000
     10       4.7986     -0.00000
     11       5.6274     -0.00000
     12       7.2992     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6320      1.00000
      2      -2.2488      1.00000
      3      -1.1402      1.00000
      4      -0.4520      1.00000
      5       0.3146      1.00000
      6       1.2489      1.00000
      7       2.1269      1.00021
      8       2.2973      1.00806
      9       3.5394     -0.00000
     10       4.8077     -0.00000
     11       5.4767     -0.00000
     12       5.7645     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6320      1.00000
      2      -2.2488      1.00000
      3      -1.1402      1.00000
      4      -0.4520      1.00000
      5       0.3146      1.00000
      6       1.2489      1.00000
      7       2.1269      1.00021
      8       2.2973      1.00806
      9       3.5394     -0.00000
     10       4.8077     -0.00000
     11       5.4767     -0.00000
     12       5.7645     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6320      1.00000
      2      -2.2488      1.00000
      3      -1.1402      1.00000
      4      -0.4520      1.00000
      5       0.3146      1.00000
      6       1.2489      1.00000
      7       2.1269      1.00021
      8       2.2973      1.00806
      9       3.5394     -0.00000
     10       4.8077     -0.00000
     11       5.4767     -0.00000
     12       5.7645     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6320      1.00000
      2      -2.2488      1.00000
      3      -1.1402      1.00000
      4      -0.4520      1.00000
      5       0.3146      1.00000
      6       1.2489      1.00000
      7       2.1269      1.00021
      8       2.2973      1.00806
      9       3.5394     -0.00000
     10       4.8077     -0.00000
     11       5.4767     -0.00000
     12       5.7645     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6320      1.00000
      2      -2.2488      1.00000
      3      -1.1402      1.00000
      4      -0.4520      1.00000
      5       0.3146      1.00000
      6       1.2489      1.00000
      7       2.1269      1.00021
      8       2.2973      1.00806
      9       3.5394     -0.00000
     10       4.8077     -0.00000
     11       5.4767     -0.00000
     12       5.7645     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6320      1.00000
      2      -2.2488      1.00000
      3      -1.1402      1.00000
      4      -0.4520      1.00000
      5       0.3146      1.00000
      6       1.2489      1.00000
      7       2.1269      1.00021
      8       2.2973      1.00806
      9       3.5394     -0.00000
     10       4.8077     -0.00000
     11       5.4767     -0.00000
     12       5.7645     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.3960      1.00000
      2      -1.3165      1.00000
      3      -1.3162      1.00000
      4      -0.0545      1.00000
      5      -0.0521      1.00000
      6      -0.0142      1.00000
      7       1.6649      1.00000
      8       1.6657      1.00000
      9       3.1416     -0.00362
     10       4.9095     -0.00000
     11       5.2794     -0.00000
     12       5.2813     -0.00000
 Fermi energy:         2.6961706697

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3671      1.00000
      2      -9.9973      1.00000
      3      -8.0369      1.00000
      4      -5.1983      1.00000
      5      -1.9082      1.00000
      6       2.0850      1.00006
      7       4.5129     -0.00000
      8       6.5225     -0.00000
      9       6.7135     -0.00000
     10      10.8526      0.00000
     11      10.8562      0.00000
     12      15.5260      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1590      1.00000
      2      -9.7883      1.00000
      3      -7.8266      1.00000
      4      -4.9836      1.00000
      5      -1.6979      1.00000
      6       2.2920      1.00728
      7       4.6906     -0.00000
      8       6.6957     -0.00000
      9       6.8827     -0.00000
     10      10.9652      0.00000
     11      11.0095      0.00000
     12      12.6177      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1590      1.00000
      2      -9.7883      1.00000
      3      -7.8266      1.00000
      4      -4.9836      1.00000
      5      -1.6979      1.00000
      6       2.2920      1.00728
      7       4.6906     -0.00000
      8       6.6957     -0.00000
      9       6.8827     -0.00000
     10      10.9652      0.00000
     11      11.0095      0.00000
     12      12.6177      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1590      1.00000
      2      -9.7883      1.00000
      3      -7.8266      1.00000
      4      -4.9836      1.00000
      5      -1.6979      1.00000
      6       2.2920      1.00728
      7       4.6906     -0.00000
      8       6.6957     -0.00000
      9       6.8827     -0.00000
     10      10.9652      0.00000
     11      11.0095      0.00000
     12      12.6177      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5343      1.00000
      2      -9.1610      1.00000
      3      -7.1955      1.00000
      4      -4.3409      1.00000
      5      -1.0697      1.00000
      6       2.8885     -0.01982
      7       5.2122     -0.00000
      8       7.1843     -0.00000
      9       7.3561     -0.00000
     10       9.1106      0.00000
     11      10.0823      0.00000
     12      11.5505      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5343      1.00000
      2      -9.1610      1.00000
      3      -7.1955      1.00000
      4      -4.3409      1.00000
      5      -1.0697      1.00000
      6       2.8885     -0.01982
      7       5.2122     -0.00000
      8       7.1843     -0.00000
      9       7.3561     -0.00000
     10       9.1106      0.00000
     11      10.0823      0.00000
     12      11.5505      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5343      1.00000
      2      -9.1610      1.00000
      3      -7.1955      1.00000
      4      -4.3409      1.00000
      5      -1.0697      1.00000
      6       2.8885     -0.01982
      7       5.2122     -0.00000
      8       7.1843     -0.00000
      9       7.3561     -0.00000
     10       9.1106      0.00000
     11      10.0823      0.00000
     12      11.5505      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4924      1.00000
      2      -8.1143      1.00000
      3      -6.1430      1.00000
      4      -3.2749      1.00000
      5      -0.0364      1.00000
      6       3.7527     -0.00000
      7       5.3947     -0.00000
      8       6.2462     -0.00000
      9       6.7557     -0.00000
     10       8.0959     -0.00000
     11       8.2382      0.00000
     12       8.6138      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4924      1.00000
      2      -8.1143      1.00000
      3      -6.1430      1.00000
      4      -3.2749      1.00000
      5      -0.0364      1.00000
      6       3.7527     -0.00000
      7       5.3947     -0.00000
      8       6.2462     -0.00000
      9       6.7557     -0.00000
     10       8.0959     -0.00000
     11       8.2382      0.00000
     12       8.6138      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4924      1.00000
      2      -8.1143      1.00000
      3      -6.1430      1.00000
      4      -3.2749      1.00000
      5      -0.0364      1.00000
      6       3.7527     -0.00000
      7       5.3947     -0.00000
      8       6.2462     -0.00000
      9       6.7557     -0.00000
     10       8.0959     -0.00000
     11       8.2382      0.00000
     12       8.6138      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0312      1.00000
      2      -6.6461      1.00000
      3      -4.6696      1.00000
      4      -1.8084      1.00000
      5       1.2070      1.00000
      6       2.1937      1.00108
      7       3.4814     -0.00000
      8       5.2252     -0.00000
      9       5.4011     -0.00000
     10       7.3767     -0.00000
     11       7.8782     -0.00000
     12      10.3897      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0312      1.00000
      2      -6.6461      1.00000
      3      -4.6696      1.00000
      4      -1.8084      1.00000
      5       1.2070      1.00000
      6       2.1937      1.00108
      7       3.4814     -0.00000
      8       5.2252     -0.00000
      9       5.4011     -0.00000
     10       7.3767     -0.00000
     11       7.8782     -0.00000
     12      10.3938      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0312      1.00000
      2      -6.6461      1.00000
      3      -4.6696      1.00000
      4      -1.8084      1.00000
      5       1.2070      1.00000
      6       2.1937      1.00108
      7       3.4814     -0.00000
      8       5.2252     -0.00000
      9       5.4011     -0.00000
     10       7.3767     -0.00000
     11       7.8782     -0.00000
     12      10.3874      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1470      1.00000
      2      -4.7559      1.00000
      3      -2.7956      1.00000
      4      -1.1890      1.00000
      5      -0.1942      1.00000
      6       0.7433      1.00000
      7       2.3850      1.02502
      8       3.3843     -0.00001
      9       5.0886     -0.00000
     10       6.8954     -0.00000
     11       7.8863     -0.00000
     12       9.8952      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1470      1.00000
      2      -4.7559      1.00000
      3      -2.7956      1.00000
      4      -1.1890      1.00000
      5      -0.1942      1.00000
      6       0.7433      1.00000
      7       2.3850      1.02502
      8       3.3843     -0.00001
      9       5.0886     -0.00000
     10       6.8954     -0.00000
     11       7.8863     -0.00000
     12       9.8860      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1470      1.00000
      2      -4.7559      1.00000
      3      -2.7956      1.00000
      4      -1.1890      1.00000
      5      -0.1942      1.00000
      6       0.7433      1.00000
      7       2.3850      1.02502
      8       3.3843     -0.00001
      9       5.0886     -0.00000
     10       6.8954     -0.00000
     11       7.8863     -0.00000
     12       9.8936      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8594      1.00000
      2      -3.8226      1.00000
      3      -2.5096      1.00000
      4      -2.4483      1.00000
      5      -0.8204      1.00000
      6       0.0411      1.00000
      7       2.3942      1.02715
      8       2.7559      0.26311
      9       5.2700     -0.00000
     10       5.7098     -0.00000
     11       8.4988      0.00000
     12       9.3620      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8594      1.00000
      2      -3.8226      1.00000
      3      -2.5096      1.00000
      4      -2.4483      1.00000
      5      -0.8204      1.00000
      6       0.0411      1.00000
      7       2.3942      1.02715
      8       2.7559      0.26312
      9       5.2700     -0.00000
     10       5.7098     -0.00000
     11       8.4988      0.00000
     12       9.4131      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8594      1.00000
      2      -3.8226      1.00000
      3      -2.5096      1.00000
      4      -2.4483      1.00000
      5      -0.8204      1.00000
      6       0.0411      1.00000
      7       2.3942      1.02715
      8       2.7559      0.26311
      9       5.2700     -0.00000
     10       5.7098     -0.00000
     11       8.4988      0.00000
     12       9.2077      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7425      1.00000
      2      -9.3702      1.00000
      3      -7.4059      1.00000
      4      -4.5548      1.00000
      5      -1.2786      1.00000
      6       2.6940      0.51506
      7       5.0413     -0.00000
      8       7.0344     -0.00000
      9       7.2095     -0.00000
     10      10.7319      0.00000
     11      10.8230      0.00000
     12      11.4045      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7425      1.00000
      2      -9.3702      1.00000
      3      -7.4059      1.00000
      4      -4.5548      1.00000
      5      -1.2786      1.00000
      6       2.6940      0.51506
      7       5.0413     -0.00000
      8       7.0344     -0.00000
      9       7.2095     -0.00000
     10      10.7319      0.00000
     11      10.8230      0.00000
     12      11.4045      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7425      1.00000
      2      -9.3702      1.00000
      3      -7.4059      1.00000
      4      -4.5548      1.00000
      5      -1.2786      1.00000
      6       2.6940      0.51506
      7       5.0413     -0.00000
      8       7.0344     -0.00000
      9       7.2095     -0.00000
     10      10.7319      0.00000
     11      10.8232      0.00000
     12      11.4053      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9093      1.00000
      2      -8.5332      1.00000
      3      -6.5641      1.00000
      4      -3.7003      1.00000
      5      -0.4463      1.00000
      6       3.4484     -0.00000
      7       5.6973     -0.00000
      8       7.1672     -0.00000
      9       7.7350     -0.00000
     10       8.1528     -0.00000
     11       8.5602      0.00000
     12       9.5709      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9093      1.00000
      2      -8.5332      1.00000
      3      -6.5641      1.00000
      4      -3.7003      1.00000
      5      -0.4463      1.00000
      6       3.4484     -0.00000
      7       5.6973     -0.00000
      8       7.1672     -0.00000
      9       7.7350     -0.00000
     10       8.1528     -0.00000
     11       8.5602      0.00000
     12       9.5709      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9093      1.00000
      2      -8.5332      1.00000
      3      -6.5641      1.00000
      4      -3.7003      1.00000
      5      -0.4463      1.00000
      6       3.4484     -0.00000
      7       5.6973     -0.00000
      8       7.1672     -0.00000
      9       7.7350     -0.00000
     10       8.1528     -0.00000
     11       8.5602      0.00000
     12       9.5709      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9093      1.00000
      2      -8.5332      1.00000
      3      -6.5641      1.00000
      4      -3.7003      1.00000
      5      -0.4463      1.00000
      6       3.4484     -0.00000
      7       5.6973     -0.00000
      8       7.1672     -0.00000
      9       7.7350     -0.00000
     10       8.1528     -0.00000
     11       8.5602      0.00000
     12       9.5709      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9093      1.00000
      2      -8.5332      1.00000
      3      -6.5641      1.00000
      4      -3.7003      1.00000
      5      -0.4463      1.00000
      6       3.4484     -0.00000
      7       5.6973     -0.00000
      8       7.1672     -0.00000
      9       7.7350     -0.00000
     10       8.1528     -0.00000
     11       8.5602      0.00000
     12       9.5709      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9093      1.00000
      2      -8.5332      1.00000
      3      -6.5641      1.00000
      4      -3.7003      1.00000
      5      -0.4463      1.00000
      6       3.4484     -0.00000
      7       5.6973     -0.00000
      8       7.1672     -0.00000
      9       7.7350     -0.00000
     10       8.1528     -0.00000
     11       8.5602      0.00000
     12       9.5709      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6579      1.00000
      2      -7.2757      1.00000
      3      -5.3006      1.00000
      4      -2.4294      1.00000
      5       0.7637      1.00000
      6       3.6497     -0.00000
      7       4.7339     -0.00000
      8       5.3565     -0.00000
      9       6.7167     -0.00000
     10       7.0892     -0.00000
     11       8.2195      0.00000
     12       9.0134      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6579      1.00000
      2      -7.2757      1.00000
      3      -5.3006      1.00000
      4      -2.4294      1.00000
      5       0.7637      1.00000
      6       3.6497     -0.00000
      7       4.7339     -0.00000
      8       5.3565     -0.00000
      9       6.7167     -0.00000
     10       7.0892     -0.00000
     11       8.2195      0.00000
     12       9.0134      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6579      1.00000
      2      -7.2757      1.00000
      3      -5.3006      1.00000
      4      -2.4294      1.00000
      5       0.7637      1.00000
      6       3.6497     -0.00000
      7       4.7339     -0.00000
      8       5.3565     -0.00000
      9       6.7167     -0.00000
     10       7.0892     -0.00000
     11       8.2195      0.00000
     12       9.0134      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6579      1.00000
      2      -7.2757      1.00000
      3      -5.3006      1.00000
      4      -2.4294      1.00000
      5       0.7637      1.00000
      6       3.6497     -0.00000
      7       4.7339     -0.00000
      8       5.3565     -0.00000
      9       6.7167     -0.00000
     10       7.0892     -0.00000
     11       8.2195      0.00000
     12       9.0134      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6579      1.00000
      2      -7.2757      1.00000
      3      -5.3006      1.00000
      4      -2.4294      1.00000
      5       0.7637      1.00000
      6       3.6497     -0.00000
      7       4.7339     -0.00000
      8       5.3565     -0.00000
      9       6.7167     -0.00000
     10       7.0892     -0.00000
     11       8.2195      0.00000
     12       9.0134      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6579      1.00000
      2      -7.2757      1.00000
      3      -5.3006      1.00000
      4      -2.4294      1.00000
      5       0.7637      1.00000
      6       3.6497     -0.00000
      7       4.7339     -0.00000
      8       5.3565     -0.00000
      9       6.7167     -0.00000
     10       7.0892     -0.00000
     11       8.2195      0.00000
     12       9.0134      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -6.9853      1.00000
      2      -5.5956      1.00000
      3      -3.6210      1.00000
      4      -0.8306      1.00000
      5       0.5349      1.00000
      6       1.9466      1.00000
      7       2.7067      0.45687
      8       3.9561     -0.00000
      9       6.0296     -0.00000
     10       6.6165     -0.00000
     11       7.6305     -0.00000
     12       8.8465      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.9853      1.00000
      2      -5.5956      1.00000
      3      -3.6210      1.00000
      4      -0.8306      1.00000
      5       0.5349      1.00000
      6       1.9466      1.00000
      7       2.7067      0.45687
      8       3.9561     -0.00000
      9       6.0296     -0.00000
     10       6.6165     -0.00000
     11       7.6305     -0.00000
     12       8.8469      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.9853      1.00000
      2      -5.5956      1.00000
      3      -3.6210      1.00000
      4      -0.8306      1.00000
      5       0.5349      1.00000
      6       1.9466      1.00000
      7       2.7067      0.45687
      8       3.9561     -0.00000
      9       6.0296     -0.00000
     10       6.6165     -0.00000
     11       7.6305     -0.00000
     12       8.8470      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -6.9853      1.00000
      2      -5.5956      1.00000
      3      -3.6210      1.00000
      4      -0.8306      1.00000
      5       0.5349      1.00000
      6       1.9466      1.00000
      7       2.7067      0.45687
      8       3.9561     -0.00000
      9       6.0296     -0.00000
     10       6.6165     -0.00000
     11       7.6305     -0.00000
     12       8.8514      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.9853      1.00000
      2      -5.5956      1.00000
      3      -3.6210      1.00000
      4      -0.8306      1.00000
      5       0.5349      1.00000
      6       1.9466      1.00000
      7       2.7067      0.45687
      8       3.9561     -0.00000
      9       6.0296     -0.00000
     10       6.6165     -0.00000
     11       7.6305     -0.00000
     12       8.8501      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.9853      1.00000
      2      -5.5956      1.00000
      3      -3.6210      1.00000
      4      -0.8306      1.00000
      5       0.5349      1.00000
      6       1.9466      1.00000
      7       2.7067      0.45687
      8       3.9561     -0.00000
      9       6.0296     -0.00000
     10       6.6165     -0.00000
     11       7.6305     -0.00000
     12       8.8470      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.8886      1.00000
      2      -3.5007      1.00000
      3      -2.3845      1.00000
      4      -1.6590      1.00000
      5      -0.9054      1.00000
      6       0.9828      1.00000
      7       1.7189      1.00000
      8       3.9170     -0.00000
      9       4.5102     -0.00000
     10       6.7118     -0.00000
     11       7.1734     -0.00000
     12       8.0477     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8886      1.00000
      2      -3.5007      1.00000
      3      -2.3845      1.00000
      4      -1.6590      1.00000
      5      -0.9054      1.00000
      6       0.9828      1.00000
      7       1.7189      1.00000
      8       3.9170     -0.00000
      9       4.5102     -0.00000
     10       6.7118     -0.00000
     11       7.1734     -0.00000
     12       8.0477     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.8886      1.00000
      2      -3.5007      1.00000
      3      -2.3845      1.00000
      4      -1.6590      1.00000
      5      -0.9054      1.00000
      6       0.9828      1.00000
      7       1.7189      1.00000
      8       3.9170     -0.00000
      9       4.5102     -0.00000
     10       6.7118     -0.00000
     11       7.1734     -0.00000
     12       8.0477     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.8886      1.00000
      2      -3.5007      1.00000
      3      -2.3845      1.00000
      4      -1.6590      1.00000
      5      -0.9054      1.00000
      6       0.9828      1.00000
      7       1.7189      1.00000
      8       3.9170     -0.00000
      9       4.5102     -0.00000
     10       6.7118     -0.00000
     11       7.1734     -0.00000
     12       8.0477     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8886      1.00000
      2      -3.5007      1.00000
      3      -2.3845      1.00000
      4      -1.6590      1.00000
      5      -0.9054      1.00000
      6       0.9828      1.00000
      7       1.7189      1.00000
      8       3.9170     -0.00000
      9       4.5102     -0.00000
     10       6.7118     -0.00000
     11       7.1734     -0.00000
     12       8.0477     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.8886      1.00000
      2      -3.5007      1.00000
      3      -2.3845      1.00000
      4      -1.6590      1.00000
      5      -0.9054      1.00000
      6       0.9828      1.00000
      7       1.7189      1.00000
      8       3.9170     -0.00000
      9       4.5102     -0.00000
     10       6.7118     -0.00000
     11       7.1734     -0.00000
     12       8.0477     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8667      1.00000
      2      -7.4854      1.00000
      3      -5.5111      1.00000
      4      -2.6389      1.00000
      5       0.5750      1.00000
      6       4.2407     -0.00000
      7       5.7332     -0.00000
      8       6.1894     -0.00000
      9       6.8414     -0.00000
     10       7.2046     -0.00000
     11       7.3324     -0.00000
     12       8.7177      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8667      1.00000
      2      -7.4854      1.00000
      3      -5.5111      1.00000
      4      -2.6389      1.00000
      5       0.5750      1.00000
      6       4.2407     -0.00000
      7       5.7332     -0.00000
      8       6.1894     -0.00000
      9       6.8414     -0.00000
     10       7.2046     -0.00000
     11       7.3324     -0.00000
     12       8.7177      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8667      1.00000
      2      -7.4854      1.00000
      3      -5.5111      1.00000
      4      -2.6389      1.00000
      5       0.5750      1.00000
      6       4.2407     -0.00000
      7       5.7332     -0.00000
      8       6.1894     -0.00000
      9       6.8414     -0.00000
     10       7.2046     -0.00000
     11       7.3324     -0.00000
     12       8.7178      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4042      1.00000
      2      -6.0156      1.00000
      3      -4.0386      1.00000
      4      -1.1858      1.00000
      5       1.7905      1.00000
      6       2.7819      0.17358
      7       4.0520     -0.00000
      8       4.8155     -0.00000
      9       5.6937     -0.00000
     10       5.9552     -0.00000
     11       6.6423     -0.00000
     12       7.7780     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4042      1.00000
      2      -6.0156      1.00000
      3      -4.0386      1.00000
      4      -1.1858      1.00000
      5       1.7905      1.00000
      6       2.7819      0.17358
      7       4.0520     -0.00000
      8       4.8155     -0.00000
      9       5.6937     -0.00000
     10       5.9552     -0.00000
     11       6.6423     -0.00000
     12       7.7780     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4042      1.00000
      2      -6.0156      1.00000
      3      -4.0386      1.00000
      4      -1.1858      1.00000
      5       1.7905      1.00000
      6       2.7819      0.17358
      7       4.0520     -0.00000
      8       4.8155     -0.00000
      9       5.6937     -0.00000
     10       5.9552     -0.00000
     11       6.6423     -0.00000
     12       7.7780     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4042      1.00000
      2      -6.0156      1.00000
      3      -4.0386      1.00000
      4      -1.1858      1.00000
      5       1.7905      1.00000
      6       2.7819      0.17358
      7       4.0520     -0.00000
      8       4.8155     -0.00000
      9       5.6937     -0.00000
     10       5.9552     -0.00000
     11       6.6423     -0.00000
     12       7.7780     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4042      1.00000
      2      -6.0156      1.00000
      3      -4.0386      1.00000
      4      -1.1858      1.00000
      5       1.7905      1.00000
      6       2.7819      0.17358
      7       4.0520     -0.00000
      8       4.8155     -0.00000
      9       5.6937     -0.00000
     10       5.9552     -0.00000
     11       6.6423     -0.00000
     12       7.7780     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4042      1.00000
      2      -6.0156      1.00000
      3      -4.0386      1.00000
      4      -1.1858      1.00000
      5       1.7905      1.00000
      6       2.7819      0.17358
      7       4.0520     -0.00000
      8       4.8155     -0.00000
      9       5.6937     -0.00000
     10       5.9552     -0.00000
     11       6.6423     -0.00000
     12       7.7780     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5185      1.00000
      2      -4.1253      1.00000
      3      -2.1720      1.00000
      4      -0.5738      1.00000
      5       0.4059      1.00000
      6       1.3419      1.00000
      7       2.9342     -0.03524
      8       3.7680     -0.00000
      9       4.4768     -0.00000
     10       5.4319     -0.00000
     11       6.2092     -0.00000
     12       7.6404     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5185      1.00000
      2      -4.1253      1.00000
      3      -2.1720      1.00000
      4      -0.5738      1.00000
      5       0.4059      1.00000
      6       1.3419      1.00000
      7       2.9342     -0.03524
      8       3.7680     -0.00000
      9       4.4768     -0.00000
     10       5.4319     -0.00000
     11       6.2092     -0.00000
     12       7.6405     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5185      1.00000
      2      -4.1253      1.00000
      3      -2.1720      1.00000
      4      -0.5738      1.00000
      5       0.4059      1.00000
      6       1.3419      1.00000
      7       2.9342     -0.03524
      8       3.7680     -0.00000
      9       4.4768     -0.00000
     10       5.4319     -0.00000
     11       6.2092     -0.00000
     12       7.6413     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5185      1.00000
      2      -4.1253      1.00000
      3      -2.1720      1.00000
      4      -0.5738      1.00000
      5       0.4059      1.00000
      6       1.3419      1.00000
      7       2.9342     -0.03524
      8       3.7680     -0.00000
      9       4.4768     -0.00000
     10       5.4319     -0.00000
     11       6.2092     -0.00000
     12       7.6411     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5185      1.00000
      2      -4.1253      1.00000
      3      -2.1720      1.00000
      4      -0.5738      1.00000
      5       0.4059      1.00000
      6       1.3419      1.00000
      7       2.9342     -0.03524
      8       3.7680     -0.00000
      9       4.4768     -0.00000
     10       5.4319     -0.00000
     11       6.2092     -0.00000
     12       7.6416     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5185      1.00000
      2      -4.1253      1.00000
      3      -2.1720      1.00000
      4      -0.5738      1.00000
      5       0.4059      1.00000
      6       1.3419      1.00000
      7       2.9342     -0.03524
      8       3.7680     -0.00000
      9       4.4768     -0.00000
     10       5.4319     -0.00000
     11       6.2092     -0.00000
     12       7.6408     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2349      1.00000
      2      -3.1922      1.00000
      3      -1.8771      1.00000
      4      -1.8340      1.00000
      5      -0.2201      1.00000
      6       0.6623      1.00000
      7       2.8869     -0.01936
      8       3.1290     -0.00462
      9       4.3157     -0.00000
     10       5.6340     -0.00000
     11       5.9920     -0.00000
     12       6.4530     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2349      1.00000
      2      -3.1922      1.00000
      3      -1.8771      1.00000
      4      -1.8340      1.00000
      5      -0.2201      1.00000
      6       0.6623      1.00000
      7       2.8869     -0.01936
      8       3.1290     -0.00462
      9       4.3157     -0.00000
     10       5.6340     -0.00000
     11       5.9920     -0.00000
     12       6.4530     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2349      1.00000
      2      -3.1922      1.00000
      3      -1.8771      1.00000
      4      -1.8340      1.00000
      5      -0.2201      1.00000
      6       0.6623      1.00000
      7       2.8869     -0.01936
      8       3.1290     -0.00462
      9       4.3157     -0.00000
     10       5.6340     -0.00000
     11       5.9920     -0.00000
     12       6.4530     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7286      1.00000
      2      -4.3346      1.00000
      3      -2.3706      1.00000
      4       0.3247      1.00000
      5       1.5852      1.00000
      6       1.8794      1.00000
      7       3.0216     -0.02193
      8       3.3085     -0.00007
      9       4.0313     -0.00000
     10       4.7986     -0.00000
     11       5.6274     -0.00000
     12       7.2992     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7286      1.00000
      2      -4.3346      1.00000
      3      -2.3706      1.00000
      4       0.3247      1.00000
      5       1.5852      1.00000
      6       1.8794      1.00000
      7       3.0216     -0.02193
      8       3.3085     -0.00007
      9       4.0313     -0.00000
     10       4.7986     -0.00000
     11       5.6274     -0.00000
     12       7.2992     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7286      1.00000
      2      -4.3346      1.00000
      3      -2.3706      1.00000
      4       0.3247      1.00000
      5       1.5852      1.00000
      6       1.8794      1.00000
      7       3.0216     -0.02193
      8       3.3085     -0.00007
      9       4.0313     -0.00000
     10       4.7986     -0.00000
     11       5.6274     -0.00000
     12       7.2992     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6320      1.00000
      2      -2.2488      1.00000
      3      -1.1402      1.00000
      4      -0.4520      1.00000
      5       0.3146      1.00000
      6       1.2489      1.00000
      7       2.1269      1.00021
      8       2.2973      1.00806
      9       3.5394     -0.00000
     10       4.8077     -0.00000
     11       5.4767     -0.00000
     12       5.7645     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6320      1.00000
      2      -2.2488      1.00000
      3      -1.1402      1.00000
      4      -0.4520      1.00000
      5       0.3146      1.00000
      6       1.2489      1.00000
      7       2.1269      1.00021
      8       2.2973      1.00806
      9       3.5394     -0.00000
     10       4.8077     -0.00000
     11       5.4767     -0.00000
     12       5.7645     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6320      1.00000
      2      -2.2488      1.00000
      3      -1.1402      1.00000
      4      -0.4520      1.00000
      5       0.3146      1.00000
      6       1.2489      1.00000
      7       2.1269      1.00021
      8       2.2973      1.00806
      9       3.5394     -0.00000
     10       4.8077     -0.00000
     11       5.4767     -0.00000
     12       5.7645     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6320      1.00000
      2      -2.2488      1.00000
      3      -1.1402      1.00000
      4      -0.4520      1.00000
      5       0.3146      1.00000
      6       1.2489      1.00000
      7       2.1269      1.00021
      8       2.2973      1.00806
      9       3.5394     -0.00000
     10       4.8077     -0.00000
     11       5.4767     -0.00000
     12       5.7645     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6320      1.00000
      2      -2.2488      1.00000
      3      -1.1402      1.00000
      4      -0.4520      1.00000
      5       0.3146      1.00000
      6       1.2489      1.00000
      7       2.1269      1.00021
      8       2.2973      1.00806
      9       3.5394     -0.00000
     10       4.8077     -0.00000
     11       5.4767     -0.00000
     12       5.7645     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6320      1.00000
      2      -2.2488      1.00000
      3      -1.1402      1.00000
      4      -0.4520      1.00000
      5       0.3146      1.00000
      6       1.2489      1.00000
      7       2.1269      1.00021
      8       2.2973      1.00806
      9       3.5394     -0.00000
     10       4.8077     -0.00000
     11       5.4767     -0.00000
     12       5.7645     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.3960      1.00000
      2      -1.3165      1.00000
      3      -1.3162      1.00000
      4      -0.0545      1.00000
      5      -0.0521      1.00000
      6      -0.0142      1.00000
      7       1.6649      1.00000
      8       1.6657      1.00000
      9       3.1416     -0.00362
     10       4.9095     -0.00000
     11       5.2794     -0.00000
     12       5.2813     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.085  13.803   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.803  23.557   0.000  -0.004   0.000   0.000  -0.011   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.011  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.085  13.803   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.803  23.557   0.000  -0.004   0.000   0.000  -0.011   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.011  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
116.033 -61.973   0.000  -0.160  -0.000  -0.000  -0.011   0.000
-61.973  33.100  -0.000   0.077   0.000   0.000   0.007  -0.000
  0.000  -0.000   2.109   0.000  -0.000  -0.327  -0.000   0.000
 -0.160   0.077   0.000   1.654   0.000  -0.000  -0.254  -0.000
 -0.000   0.000  -0.000   0.000   2.109   0.000  -0.000  -0.327
 -0.000   0.000  -0.327  -0.000   0.000   0.051   0.000  -0.000
 -0.011   0.007  -0.000  -0.254  -0.000   0.000   0.039   0.000
  0.000  -0.000   0.000  -0.000  -0.327  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0014: real time      0.0015
    FORHF :  cpu time    263.1835: real time    265.0537
    FORNL :  cpu time      0.3744: real time      0.3796
    FORCOR:  cpu time      1.8844: real time      1.8952
    OFIELD:  cpu time      0.0004: real time      0.0005

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.463E-07 -.211E-06 0.156E+03   0.480E-13 0.288E-13 -.155E+03   -.435E-07 0.465E-07 -.111E+01
   -.222E-05 0.113E-05 0.532E+02   -.149E-12 -.903E-13 -.530E+02   0.218E-05 -.713E-06 -.182E+00
   0.521E-05 0.257E-06 -.531E+02   0.145E-12 0.905E-13 0.529E+02   -.485E-05 -.565E-06 0.167E+00
   0.140E-05 0.812E-06 -.156E+03   -.433E-13 -.242E-13 0.155E+03   -.162E-05 -.538E-06 0.113E+01
 -----------------------------------------------------------------------------------------------
   0.518E-05 0.246E-05 0.359E-02   0.721E-15 0.484E-14 0.000E+00   -.432E-05 -.177E-05 0.810E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000     -0.000000      0.027380
      1.42873      0.82488      2.35529        -0.000001      0.000000      0.008752
      2.85746      1.64976      4.64557         0.000001     -0.000000     -0.021338
      0.00000      0.00000      6.99823        -0.000000      0.000000     -0.014794
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000001      0.012458


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.94404592 eV

  energy  without entropy=      -10.94041569  energy(sigma->0) =      -10.94283585
 
 d Force = 0.6920364E-04[ 0.583E-04, 0.801E-04]  d Energy = 0.9928411E-04-0.301E-04
 d Force =-0.5807703E+00[-0.581E+00,-0.580E+00]  d Ewald  =-0.5807703E+00 0.188E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.8729: real time      1.8838


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.362E-04   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.4696
 eigenvalue spectrum of G is  2.2007  0.7386


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0055: real time      0.0648
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0492: real time      0.0494
    POTLOK:  cpu time      1.8649: real time      1.8769
    EDDIAG:  cpu time    320.9345: real time    323.6449
    CHARGE:  cpu time      0.2018: real time      0.2036
 writing wavefunctions
     LOOP+:  cpu time   3499.9563: real time   3528.9061


--------------------------------------- Iteration      6(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6497: real time      0.6553
    SETDIJ:  cpu time      1.2338: real time      1.2393
    TRIAL :  cpu time    320.6455: real time    323.3257
    CORREC:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.2013: real time      0.2030
    --------------------------------------------
      LOOP:  cpu time    322.7399: real time    325.4341

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2263024E-04  (-0.6033601E-04)
 number of electron      12.0000000 magnetization      -0.0000148
 augmentation part       -0.0011492 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       280.27377621
  -Hartree energ DENC   =      -511.71714767
  -exchange      EXHF   =        26.50846443
  -V(xc)+E(xc)   XCENC  =       -66.88556795
  PAW double counting   =     81264.62091222   -81183.85613190
  entropy T*S    EENTRO =        -0.00369445
  eigenvalues    EBANDS =       -34.79406974
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94401727 eV

  energy without entropy =      -10.94032281  energy(sigma->0) =      -10.94278578
  exchange ACFDT corr.  =        -0.00473863  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6432: real time      0.6489
    SETDIJ:  cpu time      1.2338: real time      1.2395
    TRIAL :  cpu time    320.7168: real time    323.3643
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2016: real time      0.2034
    --------------------------------------------
      LOOP:  cpu time    322.7993: real time    325.4599

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3375566E-04  (-0.2260286E-04)
 number of electron      12.0000000 magnetization      -0.0000146
 augmentation part       -0.0011485 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       280.27377621
  -Hartree energ DENC   =      -511.77199269
  -exchange      EXHF   =        26.50877886
  -V(xc)+E(xc)   XCENC  =       -66.88547581
  PAW double counting   =     81265.38698553   -81184.62219538
  entropy T*S    EENTRO =        -0.00370073
  eigenvalues    EBANDS =       -34.73966645
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94405102 eV

  energy without entropy =      -10.94035029  energy(sigma->0) =      -10.94281745
  exchange ACFDT corr.  =        -0.00474838  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6439: real time      0.6494
    SETDIJ:  cpu time      1.2354: real time      1.2408
    TRIAL :  cpu time    321.7491: real time    324.3931
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2014: real time      0.2031
    --------------------------------------------
      LOOP:  cpu time    323.8334: real time    326.4902

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1711219E-04  (-0.2271013E-04)
 number of electron      12.0000000 magnetization      -0.0000144
 augmentation part       -0.0011475 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       280.27377621
  -Hartree energ DENC   =      -511.80348793
  -exchange      EXHF   =        26.50900300
  -V(xc)+E(xc)   XCENC  =       -66.88541665
  PAW double counting   =     81265.86994802   -81185.10516613
  entropy T*S    EENTRO =        -0.00370187
  eigenvalues    EBANDS =       -34.70845708
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94406814 eV

  energy without entropy =      -10.94036627  energy(sigma->0) =      -10.94283418
  exchange ACFDT corr.  =        -0.00475499  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6491
    SETDIJ:  cpu time      1.2346: real time      1.2400
    TRIAL :  cpu time    321.6368: real time    324.2882
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2012: real time      0.2029
    --------------------------------------------
      LOOP:  cpu time    323.7198: real time    326.3840

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1494364E-04  (-0.9399232E-05)
 number of electron      12.0000000 magnetization      -0.0000141
 augmentation part       -0.0011462 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       280.27377621
  -Hartree energ DENC   =      -511.79260429
  -exchange      EXHF   =        26.50902402
  -V(xc)+E(xc)   XCENC  =       -66.88542152
  PAW double counting   =     81265.69402861   -81184.92924966
  entropy T*S    EENTRO =        -0.00370087
  eigenvalues    EBANDS =       -34.71936774
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94408308 eV

  energy without entropy =      -10.94038221  energy(sigma->0) =      -10.94284946
  exchange ACFDT corr.  =        -0.00475498  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6489
    SETDIJ:  cpu time      1.2304: real time      1.2354
    TRIAL :  cpu time    321.0539: real time    323.6908
    CORREC:  cpu time      0.0031: real time      0.0031
    EDDIAG:  cpu time    321.2958: real time    324.0031
    CHARGE:  cpu time      0.2011: real time      0.2029
    --------------------------------------------
      LOOP:  cpu time    644.4282: real time    649.7848

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7265786E-05  (-0.7470824E-05)
 number of electron      12.0000000 magnetization      -0.0000139
 augmentation part       -0.0011448 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       280.27377621
  -Hartree energ DENC   =      -511.76826281
  -exchange      EXHF   =        26.50897875
  -V(xc)+E(xc)   XCENC  =       -66.88544650
  PAW double counting   =     81265.45740902   -81184.69259872
  entropy T*S    EENTRO =        -0.00370101
  eigenvalues    EBANDS =       -34.74367071
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94409035 eV

  energy without entropy =      -10.94038934  energy(sigma->0) =      -10.94285668
  exchange ACFDT corr.  =        -0.00475260  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9059


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4475       2 -70.3620       3 -70.3660       4 -70.4591
 
 
 
 E-fermi :   2.6972     XC(G=0):  -4.7767     alpha+bet : -8.1680

 Fermi energy:         2.6972164846

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3693      1.00000
      2      -9.9955      1.00000
      3      -8.0382      1.00000
      4      -5.1966      1.00000
      5      -1.9075      1.00000
      6       2.0887      1.00007
      7       4.5131     -0.00000
      8       6.5231     -0.00000
      9       6.7137     -0.00000
     10      10.8538      0.00000
     11      10.8559      0.00000
     12      15.5253      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1611      1.00000
      2      -9.7865      1.00000
      3      -7.8279      1.00000
      4      -4.9819      1.00000
      5      -1.6972      1.00000
      6       2.2956      1.00765
      7       4.6908     -0.00000
      8       6.6962     -0.00000
      9       6.8829     -0.00000
     10      10.9659      0.00000
     11      11.0094      0.00000
     12      12.6157      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1611      1.00000
      2      -9.7865      1.00000
      3      -7.8279      1.00000
      4      -4.9819      1.00000
      5      -1.6972      1.00000
      6       2.2956      1.00765
      7       4.6908     -0.00000
      8       6.6962     -0.00000
      9       6.8829     -0.00000
     10      10.9659      0.00000
     11      11.0094      0.00000
     12      12.6157      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1611      1.00000
      2      -9.7865      1.00000
      3      -7.8279      1.00000
      4      -4.9819      1.00000
      5      -1.6972      1.00000
      6       2.2956      1.00765
      7       4.6908     -0.00000
      8       6.6962     -0.00000
      9       6.8829     -0.00000
     10      10.9659      0.00000
     11      11.0094      0.00000
     12      12.6157      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5365      1.00000
      2      -9.1592      1.00000
      3      -7.1968      1.00000
      4      -4.3392      1.00000
      5      -1.0691      1.00000
      6       2.8917     -0.02146
      7       5.2123     -0.00000
      8       7.1847     -0.00000
      9       7.3564     -0.00000
     10       9.1082      0.00000
     11      10.0840      0.00000
     12      11.5446      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5365      1.00000
      2      -9.1592      1.00000
      3      -7.1968      1.00000
      4      -4.3392      1.00000
      5      -1.0691      1.00000
      6       2.8917     -0.02146
      7       5.2123     -0.00000
      8       7.1847     -0.00000
      9       7.3564     -0.00000
     10       9.1082      0.00000
     11      10.0840      0.00000
     12      11.5436      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5365      1.00000
      2      -9.1592      1.00000
      3      -7.1968      1.00000
      4      -4.3392      1.00000
      5      -1.0691      1.00000
      6       2.8917     -0.02146
      7       5.2123     -0.00000
      8       7.1847     -0.00000
      9       7.3564     -0.00000
     10       9.1082      0.00000
     11      10.0840      0.00000
     12      11.5436      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4946      1.00000
      2      -8.1125      1.00000
      3      -6.1444      1.00000
      4      -3.2734      1.00000
      5      -0.0359      1.00000
      6       3.7549     -0.00000
      7       5.3934     -0.00000
      8       6.2455     -0.00000
      9       6.7575     -0.00000
     10       8.0961     -0.00000
     11       8.2377      0.00000
     12       8.6133      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4946      1.00000
      2      -8.1125      1.00000
      3      -6.1444      1.00000
      4      -3.2734      1.00000
      5      -0.0359      1.00000
      6       3.7549     -0.00000
      7       5.3934     -0.00000
      8       6.2455     -0.00000
      9       6.7575     -0.00000
     10       8.0961     -0.00000
     11       8.2377      0.00000
     12       8.6133      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4946      1.00000
      2      -8.1125      1.00000
      3      -6.1444      1.00000
      4      -3.2734      1.00000
      5      -0.0359      1.00000
      6       3.7549     -0.00000
      7       5.3934     -0.00000
      8       6.2455     -0.00000
      9       6.7575     -0.00000
     10       8.0961     -0.00000
     11       8.2377      0.00000
     12       8.6133      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0335      1.00000
      2      -6.6442      1.00000
      3      -4.6711      1.00000
      4      -1.8069      1.00000
      5       1.2069      1.00000
      6       2.1915      1.00102
      7       3.4832     -0.00000
      8       5.2250     -0.00000
      9       5.4022     -0.00000
     10       7.3767     -0.00000
     11       7.8794     -0.00000
     12      10.3914      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0335      1.00000
      2      -6.6442      1.00000
      3      -4.6711      1.00000
      4      -1.8069      1.00000
      5       1.2069      1.00000
      6       2.1915      1.00102
      7       3.4832     -0.00000
      8       5.2250     -0.00000
      9       5.4022     -0.00000
     10       7.3767     -0.00000
     11       7.8794     -0.00000
     12      10.3921      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0335      1.00000
      2      -6.6442      1.00000
      3      -4.6711      1.00000
      4      -1.8069      1.00000
      5       1.2069      1.00000
      6       2.1915      1.00102
      7       3.4832     -0.00000
      8       5.2250     -0.00000
      9       5.4022     -0.00000
     10       7.3767     -0.00000
     11       7.8794     -0.00000
     12      10.3929      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1494      1.00000
      2      -4.7540      1.00000
      3      -2.7972      1.00000
      4      -1.1915      1.00000
      5      -0.1926      1.00000
      6       0.7445      1.00000
      7       2.3837      1.02456
      8       3.3845     -0.00001
      9       5.0900     -0.00000
     10       6.8977     -0.00000
     11       7.8866     -0.00000
     12       9.8933      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1494      1.00000
      2      -4.7540      1.00000
      3      -2.7972      1.00000
      4      -1.1915      1.00000
      5      -0.1926      1.00000
      6       0.7445      1.00000
      7       2.3837      1.02456
      8       3.3845     -0.00001
      9       5.0900     -0.00000
     10       6.8977     -0.00000
     11       7.8866     -0.00000
     12       9.8921      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1494      1.00000
      2      -4.7540      1.00000
      3      -2.7972      1.00000
      4      -1.1915      1.00000
      5      -0.1926      1.00000
      6       0.7445      1.00000
      7       2.3837      1.02456
      8       3.3845     -0.00001
      9       5.0900     -0.00000
     10       6.8977     -0.00000
     11       7.8866     -0.00000
     12       9.8892      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8616      1.00000
      2      -3.8256      1.00000
      3      -2.5076      1.00000
      4      -2.4468      1.00000
      5      -0.8217      1.00000
      6       0.0394      1.00000
      7       2.3955      1.02723
      8       2.7574      0.25870
      9       5.2702     -0.00000
     10       5.7103     -0.00000
     11       8.5008      0.00000
     12       9.5361      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8616      1.00000
      2      -3.8256      1.00000
      3      -2.5076      1.00000
      4      -2.4468      1.00000
      5      -0.8217      1.00000
      6       0.0394      1.00000
      7       2.3955      1.02723
      8       2.7574      0.25870
      9       5.2702     -0.00000
     10       5.7103     -0.00000
     11       8.5008      0.00000
     12       9.6197      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8616      1.00000
      2      -3.8256      1.00000
      3      -2.5076      1.00000
      4      -2.4468      1.00000
      5      -0.8217      1.00000
      6       0.0394      1.00000
      7       2.3955      1.02723
      8       2.7574      0.25870
      9       5.2702     -0.00000
     10       5.7103     -0.00000
     11       8.5008      0.00000
     12       9.2364      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7447      1.00000
      2      -9.3683      1.00000
      3      -7.4072      1.00000
      4      -4.5532      1.00000
      5      -1.2780      1.00000
      6       2.6974      0.50369
      7       5.0415     -0.00000
      8       7.0349     -0.00000
      9       7.2097     -0.00000
     10      10.7297      0.00000
     11      10.8206      0.00000
     12      11.4056      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7447      1.00000
      2      -9.3683      1.00000
      3      -7.4072      1.00000
      4      -4.5532      1.00000
      5      -1.2780      1.00000
      6       2.6974      0.50369
      7       5.0415     -0.00000
      8       7.0349     -0.00000
      9       7.2097     -0.00000
     10      10.7297      0.00000
     11      10.8208      0.00000
     12      11.4067      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7447      1.00000
      2      -9.3683      1.00000
      3      -7.4072      1.00000
      4      -4.5532      1.00000
      5      -1.2780      1.00000
      6       2.6974      0.50369
      7       5.0415     -0.00000
      8       7.0349     -0.00000
      9       7.2097     -0.00000
     10      10.7297      0.00000
     11      10.8207      0.00000
     12      11.4057      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9115      1.00000
      2      -8.5314      1.00000
      3      -6.5655      1.00000
      4      -3.6987      1.00000
      5      -0.4457      1.00000
      6       3.4512     -0.00000
      7       5.6974     -0.00000
      8       7.1654     -0.00000
      9       7.7353     -0.00000
     10       8.1524     -0.00000
     11       8.5617      0.00000
     12       9.5761      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9115      1.00000
      2      -8.5314      1.00000
      3      -6.5655      1.00000
      4      -3.6987      1.00000
      5      -0.4457      1.00000
      6       3.4512     -0.00000
      7       5.6974     -0.00000
      8       7.1654     -0.00000
      9       7.7353     -0.00000
     10       8.1524     -0.00000
     11       8.5616      0.00000
     12       9.5848      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9115      1.00000
      2      -8.5314      1.00000
      3      -6.5655      1.00000
      4      -3.6987      1.00000
      5      -0.4457      1.00000
      6       3.4512     -0.00000
      7       5.6974     -0.00000
      8       7.1654     -0.00000
      9       7.7353     -0.00000
     10       8.1524     -0.00000
     11       8.5616      0.00000
     12       9.5720      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9115      1.00000
      2      -8.5314      1.00000
      3      -6.5655      1.00000
      4      -3.6987      1.00000
      5      -0.4457      1.00000
      6       3.4512     -0.00000
      7       5.6974     -0.00000
      8       7.1654     -0.00000
      9       7.7353     -0.00000
     10       8.1524     -0.00000
     11       8.5617      0.00000
     12       9.5781      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9115      1.00000
      2      -8.5314      1.00000
      3      -6.5655      1.00000
      4      -3.6987      1.00000
      5      -0.4457      1.00000
      6       3.4512     -0.00000
      7       5.6974     -0.00000
      8       7.1654     -0.00000
      9       7.7353     -0.00000
     10       8.1524     -0.00000
     11       8.5616      0.00000
     12       9.5769      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9115      1.00000
      2      -8.5314      1.00000
      3      -6.5655      1.00000
      4      -3.6987      1.00000
      5      -0.4457      1.00000
      6       3.4512     -0.00000
      7       5.6974     -0.00000
      8       7.1654     -0.00000
      9       7.7353     -0.00000
     10       8.1524     -0.00000
     11       8.5622      0.00000
     12       9.6558      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6602      1.00000
      2      -7.2739      1.00000
      3      -5.3021      1.00000
      4      -2.4279      1.00000
      5       0.7641      1.00000
      6       3.6477     -0.00000
      7       4.7357     -0.00000
      8       5.3584     -0.00000
      9       6.7159     -0.00000
     10       7.0884     -0.00000
     11       8.2176      0.00000
     12       9.0128      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6602      1.00000
      2      -7.2739      1.00000
      3      -5.3021      1.00000
      4      -2.4279      1.00000
      5       0.7641      1.00000
      6       3.6477     -0.00000
      7       4.7357     -0.00000
      8       5.3584     -0.00000
      9       6.7159     -0.00000
     10       7.0884     -0.00000
     11       8.2176      0.00000
     12       9.0128      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6602      1.00000
      2      -7.2739      1.00000
      3      -5.3021      1.00000
      4      -2.4279      1.00000
      5       0.7641      1.00000
      6       3.6477     -0.00000
      7       4.7357     -0.00000
      8       5.3584     -0.00000
      9       6.7159     -0.00000
     10       7.0884     -0.00000
     11       8.2176      0.00000
     12       9.0128      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6602      1.00000
      2      -7.2739      1.00000
      3      -5.3021      1.00000
      4      -2.4279      1.00000
      5       0.7641      1.00000
      6       3.6477     -0.00000
      7       4.7357     -0.00000
      8       5.3584     -0.00000
      9       6.7159     -0.00000
     10       7.0884     -0.00000
     11       8.2176      0.00000
     12       9.0128      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6602      1.00000
      2      -7.2739      1.00000
      3      -5.3021      1.00000
      4      -2.4279      1.00000
      5       0.7641      1.00000
      6       3.6477     -0.00000
      7       4.7357     -0.00000
      8       5.3584     -0.00000
      9       6.7159     -0.00000
     10       7.0884     -0.00000
     11       8.2176      0.00000
     12       9.0128      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6602      1.00000
      2      -7.2739      1.00000
      3      -5.3021      1.00000
      4      -2.4279      1.00000
      5       0.7641      1.00000
      6       3.6477     -0.00000
      7       4.7357     -0.00000
      8       5.3584     -0.00000
      9       6.7159     -0.00000
     10       7.0884     -0.00000
     11       8.2176      0.00000
     12       9.0128      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -6.9877      1.00000
      2      -5.5937      1.00000
      3      -3.6226      1.00000
      4      -0.8294      1.00000
      5       0.5327      1.00000
      6       1.9476      1.00000
      7       2.7076      0.45629
      8       3.9545     -0.00000
      9       6.0312     -0.00000
     10       6.6180     -0.00000
     11       7.6293     -0.00000
     12       8.9209      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.9877      1.00000
      2      -5.5937      1.00000
      3      -3.6226      1.00000
      4      -0.8294      1.00000
      5       0.5327      1.00000
      6       1.9476      1.00000
      7       2.7076      0.45629
      8       3.9545     -0.00000
      9       6.0312     -0.00000
     10       6.6180     -0.00000
     11       7.6293     -0.00000
     12       8.9218      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.9877      1.00000
      2      -5.5937      1.00000
      3      -3.6226      1.00000
      4      -0.8294      1.00000
      5       0.5327      1.00000
      6       1.9476      1.00000
      7       2.7076      0.45629
      8       3.9545     -0.00000
      9       6.0312     -0.00000
     10       6.6180     -0.00000
     11       7.6293     -0.00000
     12       8.9219      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -6.9877      1.00000
      2      -5.5937      1.00000
      3      -3.6226      1.00000
      4      -0.8294      1.00000
      5       0.5327      1.00000
      6       1.9476      1.00000
      7       2.7076      0.45629
      8       3.9545     -0.00000
      9       6.0312     -0.00000
     10       6.6180     -0.00000
     11       7.6293     -0.00000
     12       8.9220      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.9877      1.00000
      2      -5.5937      1.00000
      3      -3.6226      1.00000
      4      -0.8294      1.00000
      5       0.5327      1.00000
      6       1.9476      1.00000
      7       2.7076      0.45629
      8       3.9545     -0.00000
      9       6.0312     -0.00000
     10       6.6180     -0.00000
     11       7.6293     -0.00000
     12       8.9218      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.9877      1.00000
      2      -5.5937      1.00000
      3      -3.6226      1.00000
      4      -0.8294      1.00000
      5       0.5327      1.00000
      6       1.9476      1.00000
      7       2.7076      0.45629
      8       3.9545     -0.00000
      9       6.0312     -0.00000
     10       6.6180     -0.00000
     11       7.6293     -0.00000
     12       8.9221      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.8911      1.00000
      2      -3.4989      1.00000
      3      -2.3872      1.00000
      4      -1.6600      1.00000
      5      -0.9040      1.00000
      6       0.9815      1.00000
      7       1.7199      1.00000
      8       3.9181     -0.00000
      9       4.5107     -0.00000
     10       6.7118     -0.00000
     11       7.1722     -0.00000
     12       8.0489     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8911      1.00000
      2      -3.4989      1.00000
      3      -2.3872      1.00000
      4      -1.6600      1.00000
      5      -0.9040      1.00000
      6       0.9815      1.00000
      7       1.7199      1.00000
      8       3.9181     -0.00000
      9       4.5107     -0.00000
     10       6.7118     -0.00000
     11       7.1722     -0.00000
     12       8.0489     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.8911      1.00000
      2      -3.4989      1.00000
      3      -2.3872      1.00000
      4      -1.6600      1.00000
      5      -0.9040      1.00000
      6       0.9815      1.00000
      7       1.7199      1.00000
      8       3.9181     -0.00000
      9       4.5107     -0.00000
     10       6.7118     -0.00000
     11       7.1722     -0.00000
     12       8.0489     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.8911      1.00000
      2      -3.4989      1.00000
      3      -2.3872      1.00000
      4      -1.6600      1.00000
      5      -0.9040      1.00000
      6       0.9815      1.00000
      7       1.7199      1.00000
      8       3.9181     -0.00000
      9       4.5107     -0.00000
     10       6.7118     -0.00000
     11       7.1722     -0.00000
     12       8.0489     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8911      1.00000
      2      -3.4989      1.00000
      3      -2.3872      1.00000
      4      -1.6600      1.00000
      5      -0.9040      1.00000
      6       0.9815      1.00000
      7       1.7199      1.00000
      8       3.9181     -0.00000
      9       4.5107     -0.00000
     10       6.7118     -0.00000
     11       7.1722     -0.00000
     12       8.0489     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.8911      1.00000
      2      -3.4989      1.00000
      3      -2.3872      1.00000
      4      -1.6600      1.00000
      5      -0.9040      1.00000
      6       0.9815      1.00000
      7       1.7199      1.00000
      8       3.9181     -0.00000
      9       4.5107     -0.00000
     10       6.7118     -0.00000
     11       7.1722     -0.00000
     12       8.0489     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8690      1.00000
      2      -7.4836      1.00000
      3      -5.5126      1.00000
      4      -2.6375      1.00000
      5       0.5755      1.00000
      6       4.2423     -0.00000
      7       5.7318     -0.00000
      8       6.1873     -0.00000
      9       6.8406     -0.00000
     10       7.2060     -0.00000
     11       7.3344     -0.00000
     12       8.7164      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8690      1.00000
      2      -7.4836      1.00000
      3      -5.5126      1.00000
      4      -2.6375      1.00000
      5       0.5755      1.00000
      6       4.2423     -0.00000
      7       5.7318     -0.00000
      8       6.1873     -0.00000
      9       6.8406     -0.00000
     10       7.2060     -0.00000
     11       7.3344     -0.00000
     12       8.7164      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8690      1.00000
      2      -7.4836      1.00000
      3      -5.5126      1.00000
      4      -2.6375      1.00000
      5       0.5755      1.00000
      6       4.2423     -0.00000
      7       5.7318     -0.00000
      8       6.1873     -0.00000
      9       6.8406     -0.00000
     10       7.2060     -0.00000
     11       7.3344     -0.00000
     12       8.7164      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4066      1.00000
      2      -6.0138      1.00000
      3      -4.0401      1.00000
      4      -1.1845      1.00000
      5       1.7904      1.00000
      6       2.7796      0.18145
      7       4.0538     -0.00000
      8       4.8134     -0.00000
      9       5.6927     -0.00000
     10       5.9568     -0.00000
     11       6.6439     -0.00000
     12       7.7771     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4066      1.00000
      2      -6.0138      1.00000
      3      -4.0401      1.00000
      4      -1.1845      1.00000
      5       1.7904      1.00000
      6       2.7796      0.18145
      7       4.0538     -0.00000
      8       4.8134     -0.00000
      9       5.6927     -0.00000
     10       5.9568     -0.00000
     11       6.6439     -0.00000
     12       7.7771     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4066      1.00000
      2      -6.0138      1.00000
      3      -4.0401      1.00000
      4      -1.1845      1.00000
      5       1.7904      1.00000
      6       2.7796      0.18145
      7       4.0538     -0.00000
      8       4.8134     -0.00000
      9       5.6927     -0.00000
     10       5.9568     -0.00000
     11       6.6439     -0.00000
     12       7.7771     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4066      1.00000
      2      -6.0138      1.00000
      3      -4.0401      1.00000
      4      -1.1845      1.00000
      5       1.7904      1.00000
      6       2.7796      0.18145
      7       4.0538     -0.00000
      8       4.8134     -0.00000
      9       5.6927     -0.00000
     10       5.9568     -0.00000
     11       6.6439     -0.00000
     12       7.7771     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4066      1.00000
      2      -6.0138      1.00000
      3      -4.0401      1.00000
      4      -1.1845      1.00000
      5       1.7904      1.00000
      6       2.7796      0.18145
      7       4.0538     -0.00000
      8       4.8134     -0.00000
      9       5.6927     -0.00000
     10       5.9568     -0.00000
     11       6.6439     -0.00000
     12       7.7771     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4066      1.00000
      2      -6.0138      1.00000
      3      -4.0401      1.00000
      4      -1.1845      1.00000
      5       1.7904      1.00000
      6       2.7796      0.18145
      7       4.0538     -0.00000
      8       4.8134     -0.00000
      9       5.6927     -0.00000
     10       5.9568     -0.00000
     11       6.6439     -0.00000
     12       7.7771     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5209      1.00000
      2      -4.1235      1.00000
      3      -2.1736      1.00000
      4      -0.5763      1.00000
      5       0.4075      1.00000
      6       1.3430      1.00000
      7       2.9331     -0.03512
      8       3.7673     -0.00000
      9       4.4754     -0.00000
     10       5.4331     -0.00000
     11       6.2107     -0.00000
     12       7.6383     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5209      1.00000
      2      -4.1235      1.00000
      3      -2.1736      1.00000
      4      -0.5763      1.00000
      5       0.4075      1.00000
      6       1.3430      1.00000
      7       2.9331     -0.03512
      8       3.7673     -0.00000
      9       4.4754     -0.00000
     10       5.4331     -0.00000
     11       6.2107     -0.00000
     12       7.6378     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5209      1.00000
      2      -4.1235      1.00000
      3      -2.1736      1.00000
      4      -0.5763      1.00000
      5       0.4075      1.00000
      6       1.3430      1.00000
      7       2.9331     -0.03512
      8       3.7673     -0.00000
      9       4.4754     -0.00000
     10       5.4331     -0.00000
     11       6.2107     -0.00000
     12       7.6369     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5209      1.00000
      2      -4.1235      1.00000
      3      -2.1736      1.00000
      4      -0.5763      1.00000
      5       0.4075      1.00000
      6       1.3430      1.00000
      7       2.9331     -0.03512
      8       3.7673     -0.00000
      9       4.4754     -0.00000
     10       5.4331     -0.00000
     11       6.2107     -0.00000
     12       7.6369     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5209      1.00000
      2      -4.1235      1.00000
      3      -2.1736      1.00000
      4      -0.5763      1.00000
      5       0.4075      1.00000
      6       1.3430      1.00000
      7       2.9331     -0.03512
      8       3.7673     -0.00000
      9       4.4754     -0.00000
     10       5.4331     -0.00000
     11       6.2107     -0.00000
     12       7.6376     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5209      1.00000
      2      -4.1235      1.00000
      3      -2.1736      1.00000
      4      -0.5763      1.00000
      5       0.4075      1.00000
      6       1.3430      1.00000
      7       2.9331     -0.03512
      8       3.7673     -0.00000
      9       4.4754     -0.00000
     10       5.4331     -0.00000
     11       6.2107     -0.00000
     12       7.6368     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2371      1.00000
      2      -3.1952      1.00000
      3      -1.8751      1.00000
      4      -1.8324      1.00000
      5      -0.2215      1.00000
      6       0.6606      1.00000
      7       2.8882     -0.01971
      8       3.1293     -0.00463
      9       4.3147     -0.00000
     10       5.6349     -0.00000
     11       5.9921     -0.00000
     12       6.4543     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2371      1.00000
      2      -3.1952      1.00000
      3      -1.8751      1.00000
      4      -1.8324      1.00000
      5      -0.2215      1.00000
      6       0.6606      1.00000
      7       2.8882     -0.01971
      8       3.1293     -0.00463
      9       4.3147     -0.00000
     10       5.6349     -0.00000
     11       5.9921     -0.00000
     12       6.4543     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2371      1.00000
      2      -3.1952      1.00000
      3      -1.8751      1.00000
      4      -1.8324      1.00000
      5      -0.2215      1.00000
      6       0.6606      1.00000
      7       2.8882     -0.01971
      8       3.1293     -0.00463
      9       4.3147     -0.00000
     10       5.6349     -0.00000
     11       5.9921     -0.00000
     12       6.4543     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7310      1.00000
      2      -4.3328      1.00000
      3      -2.3722      1.00000
      4       0.3257      1.00000
      5       1.5831      1.00000
      6       1.8768      1.00000
      7       3.0226     -0.02168
      8       3.3102     -0.00006
      9       4.0318     -0.00000
     10       4.7973     -0.00000
     11       5.6257     -0.00000
     12       7.3014     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7310      1.00000
      2      -4.3328      1.00000
      3      -2.3722      1.00000
      4       0.3257      1.00000
      5       1.5831      1.00000
      6       1.8768      1.00000
      7       3.0226     -0.02168
      8       3.3102     -0.00006
      9       4.0318     -0.00000
     10       4.7973     -0.00000
     11       5.6257     -0.00000
     12       7.3014     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7310      1.00000
      2      -4.3328      1.00000
      3      -2.3722      1.00000
      4       0.3257      1.00000
      5       1.5831      1.00000
      6       1.8768      1.00000
      7       3.0226     -0.02168
      8       3.3102     -0.00006
      9       4.0318     -0.00000
     10       4.7973     -0.00000
     11       5.6257     -0.00000
     12       7.3014     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6346      1.00000
      2      -2.2470      1.00000
      3      -1.1429      1.00000
      4      -0.4531      1.00000
      5       0.3160      1.00000
      6       1.2463      1.00000
      7       2.1258      1.00020
      8       2.2987      1.00822
      9       3.5405     -0.00000
     10       4.8067     -0.00000
     11       5.4776     -0.00000
     12       5.7648     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6346      1.00000
      2      -2.2470      1.00000
      3      -1.1429      1.00000
      4      -0.4531      1.00000
      5       0.3160      1.00000
      6       1.2463      1.00000
      7       2.1258      1.00020
      8       2.2987      1.00822
      9       3.5405     -0.00000
     10       4.8067     -0.00000
     11       5.4776     -0.00000
     12       5.7648     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6346      1.00000
      2      -2.2470      1.00000
      3      -1.1429      1.00000
      4      -0.4531      1.00000
      5       0.3160      1.00000
      6       1.2463      1.00000
      7       2.1258      1.00020
      8       2.2987      1.00822
      9       3.5405     -0.00000
     10       4.8067     -0.00000
     11       5.4775     -0.00000
     12       5.7648     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6346      1.00000
      2      -2.2470      1.00000
      3      -1.1429      1.00000
      4      -0.4531      1.00000
      5       0.3160      1.00000
      6       1.2463      1.00000
      7       2.1258      1.00020
      8       2.2987      1.00822
      9       3.5405     -0.00000
     10       4.8067     -0.00000
     11       5.4775     -0.00000
     12       5.7648     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6346      1.00000
      2      -2.2470      1.00000
      3      -1.1429      1.00000
      4      -0.4531      1.00000
      5       0.3160      1.00000
      6       1.2463      1.00000
      7       2.1258      1.00020
      8       2.2987      1.00822
      9       3.5405     -0.00000
     10       4.8067     -0.00000
     11       5.4776     -0.00000
     12       5.7648     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6346      1.00000
      2      -2.2470      1.00000
      3      -1.1429      1.00000
      4      -0.4531      1.00000
      5       0.3160      1.00000
      6       1.2463      1.00000
      7       2.1258      1.00020
      8       2.2987      1.00822
      9       3.5405     -0.00000
     10       4.8067     -0.00000
     11       5.4776     -0.00000
     12       5.7648     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.3978      1.00000
      2      -1.3198      1.00000
      3      -1.3192      1.00000
      4      -0.0560      1.00000
      5      -0.0478      1.00000
      6      -0.0117      1.00000
      7       1.6610      1.00000
      8       1.6668      1.00000
      9       3.1399     -0.00378
     10       4.9103     -0.00000
     11       5.2820     -0.00000
     12       5.2820     -0.00000
 Fermi energy:         2.6972164846

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3693      1.00000
      2      -9.9955      1.00000
      3      -8.0382      1.00000
      4      -5.1966      1.00000
      5      -1.9075      1.00000
      6       2.0887      1.00007
      7       4.5131     -0.00000
      8       6.5231     -0.00000
      9       6.7137     -0.00000
     10      10.8538      0.00000
     11      10.8559      0.00000
     12      15.5232      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1611      1.00000
      2      -9.7865      1.00000
      3      -7.8279      1.00000
      4      -4.9819      1.00000
      5      -1.6972      1.00000
      6       2.2956      1.00764
      7       4.6908     -0.00000
      8       6.6962     -0.00000
      9       6.8829     -0.00000
     10      10.9659      0.00000
     11      11.0094      0.00000
     12      12.6157      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1611      1.00000
      2      -9.7865      1.00000
      3      -7.8279      1.00000
      4      -4.9819      1.00000
      5      -1.6972      1.00000
      6       2.2956      1.00764
      7       4.6908     -0.00000
      8       6.6962     -0.00000
      9       6.8829     -0.00000
     10      10.9659      0.00000
     11      11.0094      0.00000
     12      12.6157      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1611      1.00000
      2      -9.7865      1.00000
      3      -7.8279      1.00000
      4      -4.9819      1.00000
      5      -1.6972      1.00000
      6       2.2956      1.00764
      7       4.6908     -0.00000
      8       6.6962     -0.00000
      9       6.8829     -0.00000
     10      10.9659      0.00000
     11      11.0094      0.00000
     12      12.6157      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5365      1.00000
      2      -9.1592      1.00000
      3      -7.1968      1.00000
      4      -4.3393      1.00000
      5      -1.0691      1.00000
      6       2.8917     -0.02145
      7       5.2123     -0.00000
      8       7.1847     -0.00000
      9       7.3564     -0.00000
     10       9.1082      0.00000
     11      10.0840      0.00000
     12      11.5433      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5365      1.00000
      2      -9.1592      1.00000
      3      -7.1968      1.00000
      4      -4.3393      1.00000
      5      -1.0691      1.00000
      6       2.8917     -0.02145
      7       5.2123     -0.00000
      8       7.1847     -0.00000
      9       7.3564     -0.00000
     10       9.1082      0.00000
     11      10.0840      0.00000
     12      11.5433      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5365      1.00000
      2      -9.1592      1.00000
      3      -7.1968      1.00000
      4      -4.3393      1.00000
      5      -1.0691      1.00000
      6       2.8917     -0.02145
      7       5.2123     -0.00000
      8       7.1847     -0.00000
      9       7.3564     -0.00000
     10       9.1082      0.00000
     11      10.0840      0.00000
     12      11.5433      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4947      1.00000
      2      -8.1125      1.00000
      3      -6.1445      1.00000
      4      -3.2734      1.00000
      5      -0.0359      1.00000
      6       3.7548     -0.00000
      7       5.3934     -0.00000
      8       6.2455     -0.00000
      9       6.7575     -0.00000
     10       8.0961     -0.00000
     11       8.2377      0.00000
     12       8.6133      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4947      1.00000
      2      -8.1125      1.00000
      3      -6.1445      1.00000
      4      -3.2734      1.00000
      5      -0.0359      1.00000
      6       3.7548     -0.00000
      7       5.3934     -0.00000
      8       6.2455     -0.00000
      9       6.7575     -0.00000
     10       8.0960     -0.00000
     11       8.2377      0.00000
     12       8.6133      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4947      1.00000
      2      -8.1125      1.00000
      3      -6.1445      1.00000
      4      -3.2734      1.00000
      5      -0.0359      1.00000
      6       3.7548     -0.00000
      7       5.3934     -0.00000
      8       6.2455     -0.00000
      9       6.7575     -0.00000
     10       8.0961     -0.00000
     11       8.2377      0.00000
     12       8.6133      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0335      1.00000
      2      -6.6442      1.00000
      3      -4.6711      1.00000
      4      -1.8070      1.00000
      5       1.2068      1.00000
      6       2.1915      1.00102
      7       3.4832     -0.00000
      8       5.2250     -0.00000
      9       5.4022     -0.00000
     10       7.3767     -0.00000
     11       7.8794     -0.00000
     12      10.3845      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0335      1.00000
      2      -6.6442      1.00000
      3      -4.6711      1.00000
      4      -1.8070      1.00000
      5       1.2068      1.00000
      6       2.1915      1.00102
      7       3.4832     -0.00000
      8       5.2250     -0.00000
      9       5.4022     -0.00000
     10       7.3767     -0.00000
     11       7.8794     -0.00000
     12      10.3907      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0335      1.00000
      2      -6.6442      1.00000
      3      -4.6711      1.00000
      4      -1.8070      1.00000
      5       1.2068      1.00000
      6       2.1915      1.00102
      7       3.4832     -0.00000
      8       5.2250     -0.00000
      9       5.4022     -0.00000
     10       7.3767     -0.00000
     11       7.8794     -0.00000
     12      10.3811      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1494      1.00000
      2      -4.7540      1.00000
      3      -2.7972      1.00000
      4      -1.1915      1.00000
      5      -0.1926      1.00000
      6       0.7445      1.00000
      7       2.3837      1.02456
      8       3.3845     -0.00001
      9       5.0900     -0.00000
     10       6.8977     -0.00000
     11       7.8866     -0.00000
     12       9.8926      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1494      1.00000
      2      -4.7540      1.00000
      3      -2.7972      1.00000
      4      -1.1915      1.00000
      5      -0.1926      1.00000
      6       0.7445      1.00000
      7       2.3837      1.02456
      8       3.3845     -0.00001
      9       5.0900     -0.00000
     10       6.8977     -0.00000
     11       7.8866     -0.00000
     12       9.8793      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1494      1.00000
      2      -4.7540      1.00000
      3      -2.7972      1.00000
      4      -1.1915      1.00000
      5      -0.1926      1.00000
      6       0.7445      1.00000
      7       2.3837      1.02456
      8       3.3845     -0.00001
      9       5.0900     -0.00000
     10       6.8977     -0.00000
     11       7.8866     -0.00000
     12       9.8903      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8616      1.00000
      2      -3.8256      1.00000
      3      -2.5076      1.00000
      4      -2.4468      1.00000
      5      -0.8217      1.00000
      6       0.0394      1.00000
      7       2.3955      1.02723
      8       2.7574      0.25873
      9       5.2702     -0.00000
     10       5.7103     -0.00000
     11       8.5008      0.00000
     12       9.3165      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8616      1.00000
      2      -3.8256      1.00000
      3      -2.5076      1.00000
      4      -2.4468      1.00000
      5      -0.8217      1.00000
      6       0.0394      1.00000
      7       2.3955      1.02723
      8       2.7574      0.25873
      9       5.2702     -0.00000
     10       5.7103     -0.00000
     11       8.5008      0.00000
     12       9.3852      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8616      1.00000
      2      -3.8256      1.00000
      3      -2.5076      1.00000
      4      -2.4468      1.00000
      5      -0.8217      1.00000
      6       0.0394      1.00000
      7       2.3955      1.02723
      8       2.7574      0.25873
      9       5.2702     -0.00000
     10       5.7103     -0.00000
     11       8.5008      0.00000
     12       9.1783      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7447      1.00000
      2      -9.3683      1.00000
      3      -7.4072      1.00000
      4      -4.5532      1.00000
      5      -1.2780      1.00000
      6       2.6973      0.50378
      7       5.0415     -0.00000
      8       7.0349     -0.00000
      9       7.2097     -0.00000
     10      10.7297      0.00000
     11      10.8206      0.00000
     12      11.4057      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7447      1.00000
      2      -9.3683      1.00000
      3      -7.4072      1.00000
      4      -4.5532      1.00000
      5      -1.2780      1.00000
      6       2.6973      0.50378
      7       5.0415     -0.00000
      8       7.0349     -0.00000
      9       7.2097     -0.00000
     10      10.7297      0.00000
     11      10.8206      0.00000
     12      11.4058      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7447      1.00000
      2      -9.3683      1.00000
      3      -7.4072      1.00000
      4      -4.5532      1.00000
      5      -1.2780      1.00000
      6       2.6973      0.50378
      7       5.0415     -0.00000
      8       7.0349     -0.00000
      9       7.2097     -0.00000
     10      10.7297      0.00000
     11      10.8208      0.00000
     12      11.4067      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9115      1.00000
      2      -8.5314      1.00000
      3      -6.5655      1.00000
      4      -3.6987      1.00000
      5      -0.4458      1.00000
      6       3.4512     -0.00000
      7       5.6974     -0.00000
      8       7.1654     -0.00000
      9       7.7353     -0.00000
     10       8.1524     -0.00000
     11       8.5616      0.00000
     12       9.5688      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9115      1.00000
      2      -8.5314      1.00000
      3      -6.5655      1.00000
      4      -3.6987      1.00000
      5      -0.4458      1.00000
      6       3.4512     -0.00000
      7       5.6974     -0.00000
      8       7.1654     -0.00000
      9       7.7353     -0.00000
     10       8.1524     -0.00000
     11       8.5616      0.00000
     12       9.5688      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9115      1.00000
      2      -8.5314      1.00000
      3      -6.5655      1.00000
      4      -3.6987      1.00000
      5      -0.4458      1.00000
      6       3.4512     -0.00000
      7       5.6974     -0.00000
      8       7.1654     -0.00000
      9       7.7353     -0.00000
     10       8.1524     -0.00000
     11       8.5616      0.00000
     12       9.5688      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9115      1.00000
      2      -8.5314      1.00000
      3      -6.5655      1.00000
      4      -3.6987      1.00000
      5      -0.4458      1.00000
      6       3.4512     -0.00000
      7       5.6974     -0.00000
      8       7.1654     -0.00000
      9       7.7353     -0.00000
     10       8.1524     -0.00000
     11       8.5616      0.00000
     12       9.5688      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9115      1.00000
      2      -8.5314      1.00000
      3      -6.5655      1.00000
      4      -3.6987      1.00000
      5      -0.4458      1.00000
      6       3.4512     -0.00000
      7       5.6974     -0.00000
      8       7.1654     -0.00000
      9       7.7353     -0.00000
     10       8.1524     -0.00000
     11       8.5616      0.00000
     12       9.5688      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9115      1.00000
      2      -8.5314      1.00000
      3      -6.5655      1.00000
      4      -3.6987      1.00000
      5      -0.4458      1.00000
      6       3.4512     -0.00000
      7       5.6974     -0.00000
      8       7.1654     -0.00000
      9       7.7353     -0.00000
     10       8.1524     -0.00000
     11       8.5616      0.00000
     12       9.5688      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6602      1.00000
      2      -7.2739      1.00000
      3      -5.3021      1.00000
      4      -2.4279      1.00000
      5       0.7641      1.00000
      6       3.6477     -0.00000
      7       4.7357     -0.00000
      8       5.3584     -0.00000
      9       6.7159     -0.00000
     10       7.0884     -0.00000
     11       8.2176      0.00000
     12       9.0076      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6602      1.00000
      2      -7.2739      1.00000
      3      -5.3021      1.00000
      4      -2.4279      1.00000
      5       0.7641      1.00000
      6       3.6477     -0.00000
      7       4.7357     -0.00000
      8       5.3584     -0.00000
      9       6.7159     -0.00000
     10       7.0884     -0.00000
     11       8.2176      0.00000
     12       9.0076      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6602      1.00000
      2      -7.2739      1.00000
      3      -5.3021      1.00000
      4      -2.4279      1.00000
      5       0.7641      1.00000
      6       3.6477     -0.00000
      7       4.7357     -0.00000
      8       5.3584     -0.00000
      9       6.7159     -0.00000
     10       7.0884     -0.00000
     11       8.2176      0.00000
     12       9.0076      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6602      1.00000
      2      -7.2739      1.00000
      3      -5.3021      1.00000
      4      -2.4279      1.00000
      5       0.7641      1.00000
      6       3.6477     -0.00000
      7       4.7357     -0.00000
      8       5.3584     -0.00000
      9       6.7159     -0.00000
     10       7.0884     -0.00000
     11       8.2176      0.00000
     12       9.0076      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6602      1.00000
      2      -7.2739      1.00000
      3      -5.3021      1.00000
      4      -2.4279      1.00000
      5       0.7641      1.00000
      6       3.6477     -0.00000
      7       4.7357     -0.00000
      8       5.3584     -0.00000
      9       6.7159     -0.00000
     10       7.0884     -0.00000
     11       8.2176      0.00000
     12       9.0075      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6602      1.00000
      2      -7.2739      1.00000
      3      -5.3021      1.00000
      4      -2.4279      1.00000
      5       0.7641      1.00000
      6       3.6477     -0.00000
      7       4.7357     -0.00000
      8       5.3584     -0.00000
      9       6.7159     -0.00000
     10       7.0884     -0.00000
     11       8.2176      0.00000
     12       9.0076      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -6.9877      1.00000
      2      -5.5937      1.00000
      3      -3.6226      1.00000
      4      -0.8295      1.00000
      5       0.5327      1.00000
      6       1.9476      1.00000
      7       2.7075      0.45636
      8       3.9545     -0.00000
      9       6.0312     -0.00000
     10       6.6180     -0.00000
     11       7.6293     -0.00000
     12       8.8190      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.9877      1.00000
      2      -5.5937      1.00000
      3      -3.6226      1.00000
      4      -0.8295      1.00000
      5       0.5327      1.00000
      6       1.9476      1.00000
      7       2.7075      0.45636
      8       3.9545     -0.00000
      9       6.0312     -0.00000
     10       6.6180     -0.00000
     11       7.6293     -0.00000
     12       8.8194      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.9877      1.00000
      2      -5.5937      1.00000
      3      -3.6226      1.00000
      4      -0.8295      1.00000
      5       0.5327      1.00000
      6       1.9476      1.00000
      7       2.7075      0.45636
      8       3.9545     -0.00000
      9       6.0312     -0.00000
     10       6.6180     -0.00000
     11       7.6293     -0.00000
     12       8.8196      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -6.9877      1.00000
      2      -5.5937      1.00000
      3      -3.6226      1.00000
      4      -0.8295      1.00000
      5       0.5327      1.00000
      6       1.9476      1.00000
      7       2.7075      0.45636
      8       3.9545     -0.00000
      9       6.0312     -0.00000
     10       6.6180     -0.00000
     11       7.6293     -0.00000
     12       8.8245      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.9877      1.00000
      2      -5.5937      1.00000
      3      -3.6226      1.00000
      4      -0.8295      1.00000
      5       0.5327      1.00000
      6       1.9476      1.00000
      7       2.7075      0.45636
      8       3.9545     -0.00000
      9       6.0312     -0.00000
     10       6.6180     -0.00000
     11       7.6293     -0.00000
     12       8.8231      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.9877      1.00000
      2      -5.5937      1.00000
      3      -3.6226      1.00000
      4      -0.8295      1.00000
      5       0.5327      1.00000
      6       1.9476      1.00000
      7       2.7075      0.45636
      8       3.9545     -0.00000
      9       6.0312     -0.00000
     10       6.6180     -0.00000
     11       7.6293     -0.00000
     12       8.8196      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.8911      1.00000
      2      -3.4989      1.00000
      3      -2.3872      1.00000
      4      -1.6600      1.00000
      5      -0.9040      1.00000
      6       0.9815      1.00000
      7       1.7198      1.00000
      8       3.9181     -0.00000
      9       4.5107     -0.00000
     10       6.7118     -0.00000
     11       7.1722     -0.00000
     12       8.0489     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8911      1.00000
      2      -3.4989      1.00000
      3      -2.3872      1.00000
      4      -1.6600      1.00000
      5      -0.9040      1.00000
      6       0.9815      1.00000
      7       1.7198      1.00000
      8       3.9181     -0.00000
      9       4.5107     -0.00000
     10       6.7118     -0.00000
     11       7.1722     -0.00000
     12       8.0489     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.8911      1.00000
      2      -3.4989      1.00000
      3      -2.3872      1.00000
      4      -1.6600      1.00000
      5      -0.9040      1.00000
      6       0.9815      1.00000
      7       1.7198      1.00000
      8       3.9181     -0.00000
      9       4.5107     -0.00000
     10       6.7118     -0.00000
     11       7.1722     -0.00000
     12       8.0489     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.8911      1.00000
      2      -3.4989      1.00000
      3      -2.3872      1.00000
      4      -1.6600      1.00000
      5      -0.9040      1.00000
      6       0.9815      1.00000
      7       1.7198      1.00000
      8       3.9181     -0.00000
      9       4.5107     -0.00000
     10       6.7118     -0.00000
     11       7.1722     -0.00000
     12       8.0489     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8911      1.00000
      2      -3.4989      1.00000
      3      -2.3872      1.00000
      4      -1.6600      1.00000
      5      -0.9040      1.00000
      6       0.9815      1.00000
      7       1.7198      1.00000
      8       3.9181     -0.00000
      9       4.5107     -0.00000
     10       6.7118     -0.00000
     11       7.1722     -0.00000
     12       8.0489     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.8911      1.00000
      2      -3.4989      1.00000
      3      -2.3872      1.00000
      4      -1.6600      1.00000
      5      -0.9040      1.00000
      6       0.9815      1.00000
      7       1.7198      1.00000
      8       3.9181     -0.00000
      9       4.5107     -0.00000
     10       6.7118     -0.00000
     11       7.1722     -0.00000
     12       8.0489     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8690      1.00000
      2      -7.4836      1.00000
      3      -5.5126      1.00000
      4      -2.6375      1.00000
      5       0.5754      1.00000
      6       4.2423     -0.00000
      7       5.7318     -0.00000
      8       6.1873     -0.00000
      9       6.8406     -0.00000
     10       7.2060     -0.00000
     11       7.3344     -0.00000
     12       8.7164      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8690      1.00000
      2      -7.4836      1.00000
      3      -5.5126      1.00000
      4      -2.6375      1.00000
      5       0.5754      1.00000
      6       4.2423     -0.00000
      7       5.7318     -0.00000
      8       6.1873     -0.00000
      9       6.8406     -0.00000
     10       7.2060     -0.00000
     11       7.3344     -0.00000
     12       8.7164      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8690      1.00000
      2      -7.4836      1.00000
      3      -5.5126      1.00000
      4      -2.6375      1.00000
      5       0.5754      1.00000
      6       4.2423     -0.00000
      7       5.7318     -0.00000
      8       6.1873     -0.00000
      9       6.8406     -0.00000
     10       7.2060     -0.00000
     11       7.3344     -0.00000
     12       8.7164      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4066      1.00000
      2      -6.0138      1.00000
      3      -4.0401      1.00000
      4      -1.1845      1.00000
      5       1.7904      1.00000
      6       2.7796      0.18148
      7       4.0537     -0.00000
      8       4.8134     -0.00000
      9       5.6927     -0.00000
     10       5.9568     -0.00000
     11       6.6439     -0.00000
     12       7.7772     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4066      1.00000
      2      -6.0138      1.00000
      3      -4.0401      1.00000
      4      -1.1845      1.00000
      5       1.7904      1.00000
      6       2.7796      0.18148
      7       4.0537     -0.00000
      8       4.8134     -0.00000
      9       5.6927     -0.00000
     10       5.9568     -0.00000
     11       6.6439     -0.00000
     12       7.7772     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4066      1.00000
      2      -6.0138      1.00000
      3      -4.0401      1.00000
      4      -1.1845      1.00000
      5       1.7904      1.00000
      6       2.7796      0.18149
      7       4.0537     -0.00000
      8       4.8134     -0.00000
      9       5.6927     -0.00000
     10       5.9568     -0.00000
     11       6.6439     -0.00000
     12       7.7772     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4066      1.00000
      2      -6.0138      1.00000
      3      -4.0401      1.00000
      4      -1.1845      1.00000
      5       1.7904      1.00000
      6       2.7796      0.18148
      7       4.0537     -0.00000
      8       4.8134     -0.00000
      9       5.6927     -0.00000
     10       5.9568     -0.00000
     11       6.6439     -0.00000
     12       7.7772     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4066      1.00000
      2      -6.0138      1.00000
      3      -4.0401      1.00000
      4      -1.1845      1.00000
      5       1.7904      1.00000
      6       2.7796      0.18148
      7       4.0537     -0.00000
      8       4.8134     -0.00000
      9       5.6927     -0.00000
     10       5.9568     -0.00000
     11       6.6439     -0.00000
     12       7.7772     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4066      1.00000
      2      -6.0138      1.00000
      3      -4.0401      1.00000
      4      -1.1845      1.00000
      5       1.7904      1.00000
      6       2.7796      0.18148
      7       4.0537     -0.00000
      8       4.8134     -0.00000
      9       5.6927     -0.00000
     10       5.9568     -0.00000
     11       6.6439     -0.00000
     12       7.7772     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5209      1.00000
      2      -4.1235      1.00000
      3      -2.1736      1.00000
      4      -0.5764      1.00000
      5       0.4075      1.00000
      6       1.3430      1.00000
      7       2.9331     -0.03511
      8       3.7673     -0.00000
      9       4.4754     -0.00000
     10       5.4331     -0.00000
     11       6.2106     -0.00000
     12       7.6390     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5209      1.00000
      2      -4.1235      1.00000
      3      -2.1736      1.00000
      4      -0.5764      1.00000
      5       0.4075      1.00000
      6       1.3430      1.00000
      7       2.9331     -0.03511
      8       3.7673     -0.00000
      9       4.4754     -0.00000
     10       5.4331     -0.00000
     11       6.2106     -0.00000
     12       7.6391     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5209      1.00000
      2      -4.1235      1.00000
      3      -2.1736      1.00000
      4      -0.5764      1.00000
      5       0.4075      1.00000
      6       1.3430      1.00000
      7       2.9331     -0.03511
      8       3.7673     -0.00000
      9       4.4754     -0.00000
     10       5.4331     -0.00000
     11       6.2106     -0.00000
     12       7.6399     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5209      1.00000
      2      -4.1235      1.00000
      3      -2.1736      1.00000
      4      -0.5764      1.00000
      5       0.4075      1.00000
      6       1.3430      1.00000
      7       2.9331     -0.03511
      8       3.7673     -0.00000
      9       4.4754     -0.00000
     10       5.4331     -0.00000
     11       6.2106     -0.00000
     12       7.6398     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5209      1.00000
      2      -4.1235      1.00000
      3      -2.1736      1.00000
      4      -0.5764      1.00000
      5       0.4075      1.00000
      6       1.3430      1.00000
      7       2.9331     -0.03511
      8       3.7673     -0.00000
      9       4.4754     -0.00000
     10       5.4331     -0.00000
     11       6.2106     -0.00000
     12       7.6402     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5209      1.00000
      2      -4.1235      1.00000
      3      -2.1736      1.00000
      4      -0.5764      1.00000
      5       0.4075      1.00000
      6       1.3430      1.00000
      7       2.9331     -0.03511
      8       3.7673     -0.00000
      9       4.4754     -0.00000
     10       5.4331     -0.00000
     11       6.2106     -0.00000
     12       7.6394     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2371      1.00000
      2      -3.1952      1.00000
      3      -1.8751      1.00000
      4      -1.8324      1.00000
      5      -0.2215      1.00000
      6       0.6606      1.00000
      7       2.8882     -0.01970
      8       3.1293     -0.00463
      9       4.3147     -0.00000
     10       5.6349     -0.00000
     11       5.9920     -0.00000
     12       6.4543     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2371      1.00000
      2      -3.1952      1.00000
      3      -1.8751      1.00000
      4      -1.8324      1.00000
      5      -0.2215      1.00000
      6       0.6606      1.00000
      7       2.8882     -0.01970
      8       3.1293     -0.00463
      9       4.3147     -0.00000
     10       5.6349     -0.00000
     11       5.9920     -0.00000
     12       6.4543     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2371      1.00000
      2      -3.1952      1.00000
      3      -1.8751      1.00000
      4      -1.8324      1.00000
      5      -0.2215      1.00000
      6       0.6606      1.00000
      7       2.8882     -0.01970
      8       3.1293     -0.00463
      9       4.3147     -0.00000
     10       5.6349     -0.00000
     11       5.9920     -0.00000
     12       6.4543     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7310      1.00000
      2      -4.3328      1.00000
      3      -2.3722      1.00000
      4       0.3257      1.00000
      5       1.5831      1.00000
      6       1.8768      1.00000
      7       3.0226     -0.02168
      8       3.3102     -0.00006
      9       4.0318     -0.00000
     10       4.7973     -0.00000
     11       5.6257     -0.00000
     12       7.3014     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7310      1.00000
      2      -4.3328      1.00000
      3      -2.3722      1.00000
      4       0.3257      1.00000
      5       1.5831      1.00000
      6       1.8768      1.00000
      7       3.0226     -0.02168
      8       3.3102     -0.00006
      9       4.0318     -0.00000
     10       4.7973     -0.00000
     11       5.6257     -0.00000
     12       7.3014     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7310      1.00000
      2      -4.3328      1.00000
      3      -2.3722      1.00000
      4       0.3257      1.00000
      5       1.5831      1.00000
      6       1.8768      1.00000
      7       3.0226     -0.02168
      8       3.3102     -0.00006
      9       4.0318     -0.00000
     10       4.7973     -0.00000
     11       5.6257     -0.00000
     12       7.3014     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6346      1.00000
      2      -2.2470      1.00000
      3      -1.1429      1.00000
      4      -0.4531      1.00000
      5       0.3160      1.00000
      6       1.2463      1.00000
      7       2.1257      1.00020
      8       2.2987      1.00822
      9       3.5405     -0.00000
     10       4.8067     -0.00000
     11       5.4775     -0.00000
     12       5.7648     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6346      1.00000
      2      -2.2470      1.00000
      3      -1.1429      1.00000
      4      -0.4531      1.00000
      5       0.3160      1.00000
      6       1.2463      1.00000
      7       2.1257      1.00020
      8       2.2987      1.00822
      9       3.5405     -0.00000
     10       4.8067     -0.00000
     11       5.4775     -0.00000
     12       5.7648     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6346      1.00000
      2      -2.2470      1.00000
      3      -1.1429      1.00000
      4      -0.4531      1.00000
      5       0.3160      1.00000
      6       1.2463      1.00000
      7       2.1257      1.00020
      8       2.2987      1.00822
      9       3.5405     -0.00000
     10       4.8067     -0.00000
     11       5.4775     -0.00000
     12       5.7648     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6346      1.00000
      2      -2.2470      1.00000
      3      -1.1429      1.00000
      4      -0.4531      1.00000
      5       0.3160      1.00000
      6       1.2463      1.00000
      7       2.1257      1.00020
      8       2.2987      1.00822
      9       3.5405     -0.00000
     10       4.8067     -0.00000
     11       5.4775     -0.00000
     12       5.7648     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6346      1.00000
      2      -2.2470      1.00000
      3      -1.1429      1.00000
      4      -0.4531      1.00000
      5       0.3160      1.00000
      6       1.2463      1.00000
      7       2.1257      1.00020
      8       2.2987      1.00822
      9       3.5405     -0.00000
     10       4.8067     -0.00000
     11       5.4775     -0.00000
     12       5.7648     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6346      1.00000
      2      -2.2470      1.00000
      3      -1.1429      1.00000
      4      -0.4531      1.00000
      5       0.3160      1.00000
      6       1.2463      1.00000
      7       2.1257      1.00020
      8       2.2987      1.00822
      9       3.5405     -0.00000
     10       4.8067     -0.00000
     11       5.4775     -0.00000
     12       5.7648     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.3978      1.00000
      2      -1.3198      1.00000
      3      -1.3192      1.00000
      4      -0.0560      1.00000
      5      -0.0478      1.00000
      6      -0.0117      1.00000
      7       1.6610      1.00000
      8       1.6668      1.00000
      9       3.1399     -0.00378
     10       4.9103     -0.00000
     11       5.2819     -0.00000
     12       5.2820     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.085  13.802   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.802  23.556   0.000  -0.004   0.000   0.000  -0.011   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.011  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.085  13.802  -0.000  -0.002   0.000  -0.000  -0.007   0.000
 13.802  23.556  -0.000  -0.004   0.000  -0.000  -0.011   0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000  -0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.011  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
116.036 -61.974   0.000  -0.166  -0.000  -0.000  -0.010   0.000
-61.974  33.101  -0.000   0.080   0.000   0.000   0.007  -0.000
  0.000  -0.000   2.109   0.000  -0.000  -0.327  -0.000   0.000
 -0.166   0.080   0.000   1.652   0.000  -0.000  -0.254  -0.000
 -0.000   0.000  -0.000   0.000   2.109   0.000  -0.000  -0.327
 -0.000   0.000  -0.327  -0.000   0.000   0.051   0.000  -0.000
 -0.010   0.007  -0.000  -0.254  -0.000   0.000   0.039   0.000
  0.000  -0.000   0.000  -0.000  -0.327  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0014: real time      0.0015
    FORHF :  cpu time    263.1035: real time    264.9676
    FORNL :  cpu time      0.3718: real time      0.3776
    FORCOR:  cpu time      1.8736: real time      1.8841
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.133E-05 0.222E-06 0.156E+03   0.427E-13 0.307E-13 -.155E+03   0.123E-05 -.281E-06 -.110E+01
   0.403E-06 -.240E-06 0.532E+02   -.143E-12 -.911E-13 -.530E+02   -.561E-06 0.246E-06 -.204E+00
   0.413E-05 -.246E-05 -.531E+02   0.145E-12 0.932E-13 0.530E+02   -.408E-05 0.273E-05 0.188E+00
   0.970E-06 -.150E-06 -.156E+03   -.440E-13 -.280E-13 0.155E+03   -.114E-05 0.229E-06 0.113E+01
 -----------------------------------------------------------------------------------------------
   0.453E-05 -.270E-05 -.702E-02   0.721E-15 0.484E-14 0.000E+00   -.455E-05 0.292E-05 0.183E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000      0.022697
      1.42873      0.82488      2.35620        -0.000001     -0.000001     -0.003111
      2.85746      1.64976      4.64444         0.000001      0.000000     -0.006223
      0.00000      0.00000      6.99727        -0.000000     -0.000000     -0.013362
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.012501


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.94409035 eV

  energy  without entropy=      -10.94038934  energy(sigma->0) =      -10.94285668
 
 d Force = 0.3163417E-04[ 0.170E-04, 0.463E-04]  d Energy = 0.4442346E-04-0.128E-04
 d Force =-0.2569820E+00[-0.257E+00,-0.257E+00]  d Ewald  =-0.2569820E+00 0.409E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.8703: real time      1.8818


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.109E-04   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.9045
 eigenvalue spectrum of G is  0.8912  6.9179


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0055: real time      0.0841
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0486: real time      0.0489
    POTLOK:  cpu time      1.8688: real time      1.8804
    EDDIAG:  cpu time    320.8261: real time    323.5241
    CHARGE:  cpu time      0.2015: real time      0.2032
 writing wavefunctions
     LOOP+:  cpu time   2528.4336: real time   2549.6778


--------------------------------------- Iteration      7(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6437: real time      0.6493
    SETDIJ:  cpu time      1.2306: real time      1.2359
    TRIAL :  cpu time    321.7880: real time    324.4323
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2014: real time      0.2032
    --------------------------------------------
      LOOP:  cpu time    323.8740: real time    326.5316

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6113769E-04  (-0.6404308E-04)
 number of electron      12.0000000 magnetization      -0.0000124
 augmentation part       -0.0011333 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       280.68423429
  -Hartree energ DENC   =      -512.19037336
  -exchange      EXHF   =        26.51197082
  -V(xc)+E(xc)   XCENC  =       -66.88446277
  PAW double counting   =     81272.31497626   -81191.55043201
  entropy T*S    EENTRO =        -0.00376047
  eigenvalues    EBANDS =       -34.73560649
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94402194 eV

  energy without entropy =      -10.94026147  energy(sigma->0) =      -10.94276845
  exchange ACFDT corr.  =        -0.00483655  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6493
    SETDIJ:  cpu time      1.2264: real time      1.2318
    TRIAL :  cpu time    321.1897: real time    323.8449
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2014: real time      0.2032
    --------------------------------------------
      LOOP:  cpu time    323.2646: real time    325.9327

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4702265E-04  (-0.4412841E-04)
 number of electron      12.0000000 magnetization      -0.0000123
 augmentation part       -0.0011306 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       280.68423429
  -Hartree energ DENC   =      -512.18162784
  -exchange      EXHF   =        26.51207977
  -V(xc)+E(xc)   XCENC  =       -66.88443057
  PAW double counting   =     81272.79275640   -81192.02820237
  entropy T*S    EENTRO =        -0.00375979
  eigenvalues    EBANDS =       -34.74455132
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94406897 eV

  energy without entropy =      -10.94030917  energy(sigma->0) =      -10.94281570
  exchange ACFDT corr.  =        -0.00483377  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6492
    SETDIJ:  cpu time      1.2258: real time      1.2312
    TRIAL :  cpu time    321.0165: real time    323.6722
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2012: real time      0.2029
    --------------------------------------------
      LOOP:  cpu time    323.0906: real time    325.7591

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3580059E-04  (-0.3080369E-04)
 number of electron      12.0000000 magnetization      -0.0000122
 augmentation part       -0.0011283 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       280.68423429
  -Hartree energ DENC   =      -512.17826109
  -exchange      EXHF   =        26.51222877
  -V(xc)+E(xc)   XCENC  =       -66.88438597
  PAW double counting   =     81273.21560233   -81192.45104933
  entropy T*S    EENTRO =        -0.00376040
  eigenvalues    EBANDS =       -34.74814713
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94410477 eV

  energy without entropy =      -10.94034437  energy(sigma->0) =      -10.94285130
  exchange ACFDT corr.  =        -0.00483182  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6432: real time      0.6489
    SETDIJ:  cpu time      1.2296: real time      1.2350
    TRIAL :  cpu time    320.7089: real time    323.3706
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2016: real time      0.2033
    --------------------------------------------
      LOOP:  cpu time    322.7868: real time    325.4613

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2334896E-04  (-0.1628151E-04)
 number of electron      12.0000000 magnetization      -0.0000120
 augmentation part       -0.0011267 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       280.68423429
  -Hartree energ DENC   =      -512.18349752
  -exchange      EXHF   =        26.51237064
  -V(xc)+E(xc)   XCENC  =       -66.88434462
  PAW double counting   =     81273.31455883   -81192.54998525
  entropy T*S    EENTRO =        -0.00376155
  eigenvalues    EBANDS =       -34.74313724
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94412811 eV

  energy without entropy =      -10.94036657  energy(sigma->0) =      -10.94287427
  exchange ACFDT corr.  =        -0.00483187  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6443: real time      0.6500
    SETDIJ:  cpu time      1.2298: real time      1.2352
    TRIAL :  cpu time    321.0654: real time    323.7102
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2009: real time      0.2028
    --------------------------------------------
      LOOP:  cpu time    323.1440: real time    325.8017

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1373916E-04  (-0.1204101E-04)
 number of electron      12.0000000 magnetization      -0.0000119
 augmentation part       -0.0011255 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       280.68423429
  -Hartree energ DENC   =      -512.19048602
  -exchange      EXHF   =        26.51246033
  -V(xc)+E(xc)   XCENC  =       -66.88432083
  PAW double counting   =     81272.93041385   -81192.16580037
  entropy T*S    EENTRO =        -0.00376238
  eigenvalues    EBANDS =       -34.73631470
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94414185 eV

  energy without entropy =      -10.94037947  energy(sigma->0) =      -10.94288773
  exchange ACFDT corr.  =        -0.00483300  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6488
    SETDIJ:  cpu time      1.2205: real time      1.2258
    TRIAL :  cpu time    320.6998: real time    323.3591
    CORREC:  cpu time      0.0031: real time      0.0031
    EDDIAG:  cpu time    320.9741: real time    323.7263
    CHARGE:  cpu time      0.2012: real time      0.2029
    --------------------------------------------
      LOOP:  cpu time    643.7428: real time    649.1669

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9809053E-05  (-0.6967268E-05)
 number of electron      12.0000000 magnetization      -0.0000117
 augmentation part       -0.0011246 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       280.68423429
  -Hartree energ DENC   =      -512.19256248
  -exchange      EXHF   =        26.51245963
  -V(xc)+E(xc)   XCENC  =       -66.88431844
  PAW double counting   =     81272.28010883   -81191.51547542
  entropy T*S    EENTRO =        -0.00376272
  eigenvalues    EBANDS =       -34.73429121
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94415166 eV

  energy without entropy =      -10.94038894  energy(sigma->0) =      -10.94289742
  exchange ACFDT corr.  =        -0.00483394  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.8034


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4531       2 -70.3631       3 -70.3595       4 -70.4504
 
 
 
 E-fermi :   2.6980     XC(G=0):  -4.7759     alpha+bet : -8.1680

 Fermi energy:         2.6979644344

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3700      1.00000
      2      -9.9943      1.00000
      3      -8.0373      1.00000
      4      -5.1930      1.00000
      5      -1.9052      1.00000
      6       2.0945      1.00008
      7       4.5138     -0.00000
      8       6.5229     -0.00000
      9       6.7156     -0.00000
     10      10.8557      0.00000
     11      10.8559      0.00000
     12      15.5243      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1618      1.00000
      2      -9.7853      1.00000
      3      -7.8270      1.00000
      4      -4.9783      1.00000
      5      -1.6950      1.00000
      6       2.3013      1.00819
      7       4.6916     -0.00000
      8       6.6961     -0.00000
      9       6.8848     -0.00000
     10      10.9675      0.00000
     11      11.0095      0.00000
     12      12.6152      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1618      1.00000
      2      -9.7853      1.00000
      3      -7.8270      1.00000
      4      -4.9783      1.00000
      5      -1.6950      1.00000
      6       2.3013      1.00819
      7       4.6916     -0.00000
      8       6.6961     -0.00000
      9       6.8848     -0.00000
     10      10.9675      0.00000
     11      11.0095      0.00000
     12      12.6152      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1618      1.00000
      2      -9.7853      1.00000
      3      -7.8270      1.00000
      4      -4.9783      1.00000
      5      -1.6950      1.00000
      6       2.3013      1.00819
      7       4.6916     -0.00000
      8       6.6961     -0.00000
      9       6.8848     -0.00000
     10      10.9675      0.00000
     11      11.0095      0.00000
     12      12.6152      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5372      1.00000
      2      -9.1581      1.00000
      3      -7.1960      1.00000
      4      -4.3357      1.00000
      5      -1.0671      1.00000
      6       2.8969     -0.02368
      7       5.2129     -0.00000
      8       7.1844     -0.00000
      9       7.3579     -0.00000
     10       9.1074      0.00000
     11      10.0851      0.00000
     12      11.5383      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5372      1.00000
      2      -9.1581      1.00000
      3      -7.1960      1.00000
      4      -4.3357      1.00000
      5      -1.0671      1.00000
      6       2.8969     -0.02368
      7       5.2129     -0.00000
      8       7.1844     -0.00000
      9       7.3579     -0.00000
     10       9.1074      0.00000
     11      10.0851      0.00000
     12      11.5373      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5372      1.00000
      2      -9.1581      1.00000
      3      -7.1960      1.00000
      4      -4.3357      1.00000
      5      -1.0671      1.00000
      6       2.8969     -0.02368
      7       5.2129     -0.00000
      8       7.1844     -0.00000
      9       7.3579     -0.00000
     10       9.1074      0.00000
     11      10.0851      0.00000
     12      11.5373      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4955      1.00000
      2      -8.1114      1.00000
      3      -6.1437      1.00000
      4      -3.2700      1.00000
      5      -0.0341      1.00000
      6       3.7588     -0.00000
      7       5.3930     -0.00000
      8       6.2454     -0.00000
      9       6.7587     -0.00000
     10       8.0960     -0.00000
     11       8.2382      0.00000
     12       8.6149      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4955      1.00000
      2      -8.1114      1.00000
      3      -6.1437      1.00000
      4      -3.2700      1.00000
      5      -0.0341      1.00000
      6       3.7588     -0.00000
      7       5.3930     -0.00000
      8       6.2454     -0.00000
      9       6.7587     -0.00000
     10       8.0960     -0.00000
     11       8.2382      0.00000
     12       8.6149      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4955      1.00000
      2      -8.1114      1.00000
      3      -6.1437      1.00000
      4      -3.2700      1.00000
      5      -0.0341      1.00000
      6       3.7588     -0.00000
      7       5.3930     -0.00000
      8       6.2454     -0.00000
      9       6.7587     -0.00000
     10       8.0960     -0.00000
     11       8.2382      0.00000
     12       8.6149      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0344      1.00000
      2      -6.6432      1.00000
      3      -4.6704      1.00000
      4      -1.8037      1.00000
      5       1.2080      1.00000
      6       2.1906      1.00095
      7       3.4841     -0.00000
      8       5.2267     -0.00000
      9       5.4052     -0.00000
     10       7.3771     -0.00000
     11       7.8824     -0.00000
     12      10.3896      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0344      1.00000
      2      -6.6432      1.00000
      3      -4.6704      1.00000
      4      -1.8037      1.00000
      5       1.2080      1.00000
      6       2.1906      1.00095
      7       3.4841     -0.00000
      8       5.2267     -0.00000
      9       5.4052     -0.00000
     10       7.3771     -0.00000
     11       7.8824     -0.00000
     12      10.3907      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0344      1.00000
      2      -6.6432      1.00000
      3      -4.6704      1.00000
      4      -1.8037      1.00000
      5       1.2080      1.00000
      6       2.1906      1.00095
      7       3.4841     -0.00000
      8       5.2267     -0.00000
      9       5.4052     -0.00000
     10       7.3771     -0.00000
     11       7.8824     -0.00000
     12      10.3919      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1504      1.00000
      2      -4.7531      1.00000
      3      -2.7966      1.00000
      4      -1.1927      1.00000
      5      -0.1905      1.00000
      6       0.7463      1.00000
      7       2.3844      1.02432
      8       3.3860     -0.00001
      9       5.0932     -0.00000
     10       6.9014     -0.00000
     11       7.8883     -0.00000
     12       9.8922      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1504      1.00000
      2      -4.7531      1.00000
      3      -2.7966      1.00000
      4      -1.1927      1.00000
      5      -0.1905      1.00000
      6       0.7463      1.00000
      7       2.3844      1.02432
      8       3.3860     -0.00001
      9       5.0932     -0.00000
     10       6.9014     -0.00000
     11       7.8883     -0.00000
     12       9.8905      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1504      1.00000
      2      -4.7531      1.00000
      3      -2.7966      1.00000
      4      -1.1927      1.00000
      5      -0.1905      1.00000
      6       0.7463      1.00000
      7       2.3844      1.02432
      8       3.3860     -0.00001
      9       5.0932     -0.00000
     10       6.9014     -0.00000
     11       7.8883     -0.00000
     12       9.8860      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8626      1.00000
      2      -3.8269      1.00000
      3      -2.5066      1.00000
      4      -2.4460      1.00000
      5      -0.8211      1.00000
      6       0.0400      1.00000
      7       2.3982      1.02751
      8       2.7612      0.25262
      9       5.2713     -0.00000
     10       5.7125     -0.00000
     11       8.5045      0.00000
     12       9.5081      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8626      1.00000
      2      -3.8269      1.00000
      3      -2.5066      1.00000
      4      -2.4460      1.00000
      5      -0.8211      1.00000
      6       0.0400      1.00000
      7       2.3982      1.02751
      8       2.7612      0.25262
      9       5.2713     -0.00000
     10       5.7125     -0.00000
     11       8.5045      0.00000
     12       9.5999      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8626      1.00000
      2      -3.8269      1.00000
      3      -2.5066      1.00000
      4      -2.4460      1.00000
      5      -0.8211      1.00000
      6       0.0400      1.00000
      7       2.3982      1.02751
      8       2.7612      0.25261
      9       5.2713     -0.00000
     10       5.7125     -0.00000
     11       8.5045      0.00000
     12       9.1949      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7455      1.00000
      2      -9.3672      1.00000
      3      -7.4064      1.00000
      4      -4.5497      1.00000
      5      -1.2759      1.00000
      6       2.7027      0.48714
      7       5.0421     -0.00000
      8       7.0346     -0.00000
      9       7.2114     -0.00000
     10      10.7291      0.00000
     11      10.8192      0.00000
     12      11.4070      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7455      1.00000
      2      -9.3672      1.00000
      3      -7.4064      1.00000
      4      -4.5497      1.00000
      5      -1.2759      1.00000
      6       2.7027      0.48714
      7       5.0421     -0.00000
      8       7.0346     -0.00000
      9       7.2114     -0.00000
     10      10.7291      0.00000
     11      10.8195      0.00000
     12      11.4082      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7455      1.00000
      2      -9.3672      1.00000
      3      -7.4064      1.00000
      4      -4.5497      1.00000
      5      -1.2759      1.00000
      6       2.7027      0.48714
      7       5.0421     -0.00000
      8       7.0346     -0.00000
      9       7.2114     -0.00000
     10      10.7291      0.00000
     11      10.8193      0.00000
     12      11.4072      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9123      1.00000
      2      -8.5303      1.00000
      3      -6.5647      1.00000
      4      -3.6953      1.00000
      5      -0.4439      1.00000
      6       3.4558     -0.00000
      7       5.6980     -0.00000
      8       7.1644     -0.00000
      9       7.7355     -0.00000
     10       8.1535     -0.00000
     11       8.5623      0.00000
     12       9.5738      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9123      1.00000
      2      -8.5303      1.00000
      3      -6.5647      1.00000
      4      -3.6953      1.00000
      5      -0.4439      1.00000
      6       3.4558     -0.00000
      7       5.6980     -0.00000
      8       7.1644     -0.00000
      9       7.7355     -0.00000
     10       8.1535     -0.00000
     11       8.5623      0.00000
     12       9.5811      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9123      1.00000
      2      -8.5303      1.00000
      3      -6.5647      1.00000
      4      -3.6953      1.00000
      5      -0.4439      1.00000
      6       3.4558     -0.00000
      7       5.6980     -0.00000
      8       7.1644     -0.00000
      9       7.7355     -0.00000
     10       8.1536     -0.00000
     11       8.5623      0.00000
     12       9.5708      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9123      1.00000
      2      -8.5303      1.00000
      3      -6.5647      1.00000
      4      -3.6953      1.00000
      5      -0.4439      1.00000
      6       3.4558     -0.00000
      7       5.6980     -0.00000
      8       7.1644     -0.00000
      9       7.7355     -0.00000
     10       8.1535     -0.00000
     11       8.5623      0.00000
     12       9.5752      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9123      1.00000
      2      -8.5303      1.00000
      3      -6.5647      1.00000
      4      -3.6953      1.00000
      5      -0.4439      1.00000
      6       3.4558     -0.00000
      7       5.6980     -0.00000
      8       7.1644     -0.00000
      9       7.7355     -0.00000
     10       8.1535     -0.00000
     11       8.5623      0.00000
     12       9.5746      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9123      1.00000
      2      -8.5303      1.00000
      3      -6.5647      1.00000
      4      -3.6953      1.00000
      5      -0.4439      1.00000
      6       3.4558     -0.00000
      7       5.6980     -0.00000
      8       7.1644     -0.00000
      9       7.7355     -0.00000
     10       8.1536     -0.00000
     11       8.5626      0.00000
     12       9.6374      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6611      1.00000
      2      -7.2728      1.00000
      3      -5.3014      1.00000
      4      -2.4246      1.00000
      5       0.7657      1.00000
      6       3.6472     -0.00000
      7       4.7380     -0.00000
      8       5.3603     -0.00000
      9       6.7162     -0.00000
     10       7.0889     -0.00000
     11       8.2166      0.00000
     12       9.0068      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6611      1.00000
      2      -7.2728      1.00000
      3      -5.3014      1.00000
      4      -2.4246      1.00000
      5       0.7657      1.00000
      6       3.6472     -0.00000
      7       4.7380     -0.00000
      8       5.3603     -0.00000
      9       6.7162     -0.00000
     10       7.0889     -0.00000
     11       8.2166      0.00000
     12       9.0068      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6611      1.00000
      2      -7.2728      1.00000
      3      -5.3014      1.00000
      4      -2.4246      1.00000
      5       0.7657      1.00000
      6       3.6472     -0.00000
      7       4.7380     -0.00000
      8       5.3603     -0.00000
      9       6.7162     -0.00000
     10       7.0889     -0.00000
     11       8.2166      0.00000
     12       9.0068      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6611      1.00000
      2      -7.2728      1.00000
      3      -5.3014      1.00000
      4      -2.4246      1.00000
      5       0.7657      1.00000
      6       3.6472     -0.00000
      7       4.7380     -0.00000
      8       5.3603     -0.00000
      9       6.7162     -0.00000
     10       7.0889     -0.00000
     11       8.2166      0.00000
     12       9.0068      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6611      1.00000
      2      -7.2728      1.00000
      3      -5.3014      1.00000
      4      -2.4246      1.00000
      5       0.7657      1.00000
      6       3.6472     -0.00000
      7       4.7380     -0.00000
      8       5.3603     -0.00000
      9       6.7162     -0.00000
     10       7.0889     -0.00000
     11       8.2166      0.00000
     12       9.0068      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6611      1.00000
      2      -7.2728      1.00000
      3      -5.3014      1.00000
      4      -2.4246      1.00000
      5       0.7657      1.00000
      6       3.6472     -0.00000
      7       4.7380     -0.00000
      8       5.3603     -0.00000
      9       6.7162     -0.00000
     10       7.0889     -0.00000
     11       8.2166      0.00000
     12       9.0067      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -6.9886      1.00000
      2      -5.5927      1.00000
      3      -3.6220      1.00000
      4      -0.8265      1.00000
      5       0.5317      1.00000
      6       1.9485      1.00000
      7       2.7090      0.45766
      8       3.9551     -0.00000
      9       6.0342     -0.00000
     10       6.6213     -0.00000
     11       7.6291     -0.00000
     12       8.9012      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.9886      1.00000
      2      -5.5927      1.00000
      3      -3.6220      1.00000
      4      -0.8265      1.00000
      5       0.5317      1.00000
      6       1.9485      1.00000
      7       2.7090      0.45766
      8       3.9551     -0.00000
      9       6.0342     -0.00000
     10       6.6213     -0.00000
     11       7.6291     -0.00000
     12       8.9023      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.9886      1.00000
      2      -5.5927      1.00000
      3      -3.6220      1.00000
      4      -0.8265      1.00000
      5       0.5317      1.00000
      6       1.9485      1.00000
      7       2.7090      0.45766
      8       3.9551     -0.00000
      9       6.0342     -0.00000
     10       6.6213     -0.00000
     11       7.6291     -0.00000
     12       8.9024      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -6.9886      1.00000
      2      -5.5927      1.00000
      3      -3.6220      1.00000
      4      -0.8265      1.00000
      5       0.5317      1.00000
      6       1.9485      1.00000
      7       2.7090      0.45766
      8       3.9551     -0.00000
      9       6.0342     -0.00000
     10       6.6213     -0.00000
     11       7.6291     -0.00000
     12       8.9025      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.9886      1.00000
      2      -5.5927      1.00000
      3      -3.6220      1.00000
      4      -0.8265      1.00000
      5       0.5317      1.00000
      6       1.9485      1.00000
      7       2.7090      0.45766
      8       3.9551     -0.00000
      9       6.0342     -0.00000
     10       6.6213     -0.00000
     11       7.6291     -0.00000
     12       8.9023      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.9886      1.00000
      2      -5.5927      1.00000
      3      -3.6220      1.00000
      4      -0.8265      1.00000
      5       0.5317      1.00000
      6       1.9485      1.00000
      7       2.7090      0.45766
      8       3.9551     -0.00000
      9       6.0342     -0.00000
     10       6.6213     -0.00000
     11       7.6291     -0.00000
     12       8.9026      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.8922      1.00000
      2      -3.4979      1.00000
      3      -2.3884      1.00000
      4      -1.6595      1.00000
      5      -0.9030      1.00000
      6       0.9825      1.00000
      7       1.7225      1.00000
      8       3.9212     -0.00000
      9       4.5123     -0.00000
     10       6.7132     -0.00000
     11       7.1723     -0.00000
     12       8.0511     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8922      1.00000
      2      -3.4979      1.00000
      3      -2.3884      1.00000
      4      -1.6595      1.00000
      5      -0.9030      1.00000
      6       0.9825      1.00000
      7       1.7225      1.00000
      8       3.9212     -0.00000
      9       4.5123     -0.00000
     10       6.7132     -0.00000
     11       7.1723     -0.00000
     12       8.0511     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.8922      1.00000
      2      -3.4979      1.00000
      3      -2.3884      1.00000
      4      -1.6595      1.00000
      5      -0.9030      1.00000
      6       0.9825      1.00000
      7       1.7225      1.00000
      8       3.9212     -0.00000
      9       4.5123     -0.00000
     10       6.7132     -0.00000
     11       7.1723     -0.00000
     12       8.0511     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.8922      1.00000
      2      -3.4979      1.00000
      3      -2.3884      1.00000
      4      -1.6595      1.00000
      5      -0.9030      1.00000
      6       0.9825      1.00000
      7       1.7225      1.00000
      8       3.9212     -0.00000
      9       4.5123     -0.00000
     10       6.7132     -0.00000
     11       7.1723     -0.00000
     12       8.0511     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8922      1.00000
      2      -3.4979      1.00000
      3      -2.3884      1.00000
      4      -1.6595      1.00000
      5      -0.9030      1.00000
      6       0.9825      1.00000
      7       1.7225      1.00000
      8       3.9212     -0.00000
      9       4.5123     -0.00000
     10       6.7132     -0.00000
     11       7.1723     -0.00000
     12       8.0511     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.8922      1.00000
      2      -3.4979      1.00000
      3      -2.3884      1.00000
      4      -1.6595      1.00000
      5      -0.9030      1.00000
      6       0.9825      1.00000
      7       1.7225      1.00000
      8       3.9212     -0.00000
      9       4.5123     -0.00000
     10       6.7132     -0.00000
     11       7.1723     -0.00000
     12       8.0511     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8698      1.00000
      2      -7.4825      1.00000
      3      -5.5119      1.00000
      4      -2.6341      1.00000
      5       0.5772      1.00000
      6       4.2456     -0.00000
      7       5.7311     -0.00000
      8       6.1865     -0.00000
      9       6.8404     -0.00000
     10       7.2069     -0.00000
     11       7.3359     -0.00000
     12       8.7169      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8698      1.00000
      2      -7.4825      1.00000
      3      -5.5119      1.00000
      4      -2.6341      1.00000
      5       0.5772      1.00000
      6       4.2456     -0.00000
      7       5.7311     -0.00000
      8       6.1865     -0.00000
      9       6.8404     -0.00000
     10       7.2069     -0.00000
     11       7.3359     -0.00000
     12       8.7169      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8698      1.00000
      2      -7.4825      1.00000
      3      -5.5119      1.00000
      4      -2.6341      1.00000
      5       0.5772      1.00000
      6       4.2456     -0.00000
      7       5.7311     -0.00000
      8       6.1865     -0.00000
      9       6.8404     -0.00000
     10       7.2069     -0.00000
     11       7.3359     -0.00000
     12       8.7169      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4075      1.00000
      2      -6.0128      1.00000
      3      -4.0395      1.00000
      4      -1.1812      1.00000
      5       1.7914      1.00000
      6       2.7787      0.19141
      7       4.0546     -0.00000
      8       4.8128     -0.00000
      9       5.6932     -0.00000
     10       5.9590     -0.00000
     11       6.6462     -0.00000
     12       7.7775     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4075      1.00000
      2      -6.0128      1.00000
      3      -4.0395      1.00000
      4      -1.1812      1.00000
      5       1.7914      1.00000
      6       2.7787      0.19141
      7       4.0546     -0.00000
      8       4.8128     -0.00000
      9       5.6932     -0.00000
     10       5.9590     -0.00000
     11       6.6462     -0.00000
     12       7.7775     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4075      1.00000
      2      -6.0128      1.00000
      3      -4.0395      1.00000
      4      -1.1812      1.00000
      5       1.7914      1.00000
      6       2.7787      0.19141
      7       4.0546     -0.00000
      8       4.8128     -0.00000
      9       5.6932     -0.00000
     10       5.9590     -0.00000
     11       6.6462     -0.00000
     12       7.7775     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4075      1.00000
      2      -6.0128      1.00000
      3      -4.0395      1.00000
      4      -1.1812      1.00000
      5       1.7914      1.00000
      6       2.7787      0.19141
      7       4.0546     -0.00000
      8       4.8128     -0.00000
      9       5.6932     -0.00000
     10       5.9590     -0.00000
     11       6.6462     -0.00000
     12       7.7775     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4075      1.00000
      2      -6.0128      1.00000
      3      -4.0395      1.00000
      4      -1.1812      1.00000
      5       1.7914      1.00000
      6       2.7787      0.19141
      7       4.0546     -0.00000
      8       4.8128     -0.00000
      9       5.6932     -0.00000
     10       5.9590     -0.00000
     11       6.6462     -0.00000
     12       7.7775     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4075      1.00000
      2      -6.0128      1.00000
      3      -4.0395      1.00000
      4      -1.1812      1.00000
      5       1.7914      1.00000
      6       2.7787      0.19141
      7       4.0546     -0.00000
      8       4.8128     -0.00000
      9       5.6932     -0.00000
     10       5.9590     -0.00000
     11       6.6462     -0.00000
     12       7.7775     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5220      1.00000
      2      -4.1225      1.00000
      3      -2.1730      1.00000
      4      -0.5775      1.00000
      5       0.4095      1.00000
      6       1.3446      1.00000
      7       2.9337     -0.03502
      8       3.7681     -0.00000
      9       4.4753     -0.00000
     10       5.4350     -0.00000
     11       6.2124     -0.00000
     12       7.6390     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5220      1.00000
      2      -4.1225      1.00000
      3      -2.1730      1.00000
      4      -0.5775      1.00000
      5       0.4095      1.00000
      6       1.3446      1.00000
      7       2.9337     -0.03502
      8       3.7681     -0.00000
      9       4.4753     -0.00000
     10       5.4350     -0.00000
     11       6.2124     -0.00000
     12       7.6385     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5220      1.00000
      2      -4.1225      1.00000
      3      -2.1730      1.00000
      4      -0.5775      1.00000
      5       0.4095      1.00000
      6       1.3446      1.00000
      7       2.9337     -0.03502
      8       3.7681     -0.00000
      9       4.4753     -0.00000
     10       5.4350     -0.00000
     11       6.2124     -0.00000
     12       7.6377     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5220      1.00000
      2      -4.1225      1.00000
      3      -2.1730      1.00000
      4      -0.5775      1.00000
      5       0.4095      1.00000
      6       1.3446      1.00000
      7       2.9337     -0.03502
      8       3.7681     -0.00000
      9       4.4753     -0.00000
     10       5.4350     -0.00000
     11       6.2124     -0.00000
     12       7.6377     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5220      1.00000
      2      -4.1225      1.00000
      3      -2.1730      1.00000
      4      -0.5775      1.00000
      5       0.4095      1.00000
      6       1.3446      1.00000
      7       2.9337     -0.03502
      8       3.7681     -0.00000
      9       4.4753     -0.00000
     10       5.4350     -0.00000
     11       6.2124     -0.00000
     12       7.6383     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5220      1.00000
      2      -4.1225      1.00000
      3      -2.1730      1.00000
      4      -0.5775      1.00000
      5       0.4095      1.00000
      6       1.3446      1.00000
      7       2.9337     -0.03502
      8       3.7681     -0.00000
      9       4.4753     -0.00000
     10       5.4350     -0.00000
     11       6.2124     -0.00000
     12       7.6375     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2382      1.00000
      2      -3.1966      1.00000
      3      -1.8741      1.00000
      4      -1.8317      1.00000
      5      -0.2210      1.00000
      6       0.6612      1.00000
      7       2.8907     -0.02037
      8       3.1317     -0.00460
      9       4.3150     -0.00000
     10       5.6359     -0.00000
     11       5.9929     -0.00000
     12       6.4565     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2382      1.00000
      2      -3.1966      1.00000
      3      -1.8741      1.00000
      4      -1.8317      1.00000
      5      -0.2210      1.00000
      6       0.6612      1.00000
      7       2.8907     -0.02036
      8       3.1317     -0.00460
      9       4.3150     -0.00000
     10       5.6359     -0.00000
     11       5.9929     -0.00000
     12       6.4565     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2382      1.00000
      2      -3.1966      1.00000
      3      -1.8741      1.00000
      4      -1.8317      1.00000
      5      -0.2210      1.00000
      6       0.6612      1.00000
      7       2.8907     -0.02036
      8       3.1317     -0.00460
      9       4.3150     -0.00000
     10       5.6359     -0.00000
     11       5.9929     -0.00000
     12       6.4565     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7321      1.00000
      2      -4.3318      1.00000
      3      -2.3716      1.00000
      4       0.3284      1.00000
      5       1.5823      1.00000
      6       1.8756      1.00000
      7       3.0233     -0.02214
      8       3.3111     -0.00007
      9       4.0332     -0.00000
     10       4.7978     -0.00000
     11       5.6264     -0.00000
     12       7.3048     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7321      1.00000
      2      -4.3318      1.00000
      3      -2.3716      1.00000
      4       0.3284      1.00000
      5       1.5823      1.00000
      6       1.8756      1.00000
      7       3.0233     -0.02214
      8       3.3111     -0.00007
      9       4.0332     -0.00000
     10       4.7978     -0.00000
     11       5.6264     -0.00000
     12       7.3048     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7321      1.00000
      2      -4.3318      1.00000
      3      -2.3716      1.00000
      4       0.3284      1.00000
      5       1.5823      1.00000
      6       1.8756      1.00000
      7       3.0233     -0.02214
      8       3.3111     -0.00007
      9       4.0332     -0.00000
     10       4.7978     -0.00000
     11       5.6264     -0.00000
     12       7.3048     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6357      1.00000
      2      -2.2461      1.00000
      3      -1.1441      1.00000
      4      -0.4526      1.00000
      5       0.3170      1.00000
      6       1.2452      1.00000
      7       2.1266      1.00020
      8       2.3000      1.00808
      9       3.5426     -0.00000
     10       4.8076     -0.00000
     11       5.4803     -0.00000
     12       5.7663     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6357      1.00000
      2      -2.2461      1.00000
      3      -1.1441      1.00000
      4      -0.4526      1.00000
      5       0.3170      1.00000
      6       1.2452      1.00000
      7       2.1266      1.00020
      8       2.3000      1.00808
      9       3.5426     -0.00000
     10       4.8076     -0.00000
     11       5.4803     -0.00000
     12       5.7663     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6357      1.00000
      2      -2.2461      1.00000
      3      -1.1441      1.00000
      4      -0.4526      1.00000
      5       0.3170      1.00000
      6       1.2452      1.00000
      7       2.1266      1.00020
      8       2.3000      1.00808
      9       3.5426     -0.00000
     10       4.8076     -0.00000
     11       5.4803     -0.00000
     12       5.7663     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6357      1.00000
      2      -2.2461      1.00000
      3      -1.1441      1.00000
      4      -0.4526      1.00000
      5       0.3170      1.00000
      6       1.2452      1.00000
      7       2.1266      1.00020
      8       2.3000      1.00808
      9       3.5426     -0.00000
     10       4.8076     -0.00000
     11       5.4803     -0.00000
     12       5.7663     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6357      1.00000
      2      -2.2461      1.00000
      3      -1.1441      1.00000
      4      -0.4526      1.00000
      5       0.3170      1.00000
      6       1.2452      1.00000
      7       2.1266      1.00020
      8       2.3000      1.00808
      9       3.5426     -0.00000
     10       4.8076     -0.00000
     11       5.4803     -0.00000
     12       5.7663     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6357      1.00000
      2      -2.2461      1.00000
      3      -1.1441      1.00000
      4      -0.4526      1.00000
      5       0.3170      1.00000
      6       1.2452      1.00000
      7       2.1266      1.00020
      8       2.3000      1.00808
      9       3.5426     -0.00000
     10       4.8076     -0.00000
     11       5.4803     -0.00000
     12       5.7663     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.3987      1.00000
      2      -1.3210      1.00000
      3      -1.3208      1.00000
      4      -0.0537      1.00000
      5      -0.0489      1.00000
      6      -0.0105      1.00000
      7       1.6640      1.00000
      8       1.6649      1.00000
      9       3.1406     -0.00385
     10       4.9124     -0.00000
     11       5.2837     -0.00000
     12       5.2876     -0.00000
 Fermi energy:         2.6979644344

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3700      1.00000
      2      -9.9943      1.00000
      3      -8.0373      1.00000
      4      -5.1930      1.00000
      5      -1.9053      1.00000
      6       2.0945      1.00008
      7       4.5138     -0.00000
      8       6.5229     -0.00000
      9       6.7156     -0.00000
     10      10.8557      0.00000
     11      10.8559      0.00000
     12      15.5220      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1618      1.00000
      2      -9.7853      1.00000
      3      -7.8270      1.00000
      4      -4.9783      1.00000
      5      -1.6951      1.00000
      6       2.3013      1.00819
      7       4.6915     -0.00000
      8       6.6961     -0.00000
      9       6.8848     -0.00000
     10      10.9675      0.00000
     11      11.0095      0.00000
     12      12.6152      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1618      1.00000
      2      -9.7853      1.00000
      3      -7.8270      1.00000
      4      -4.9783      1.00000
      5      -1.6951      1.00000
      6       2.3013      1.00819
      7       4.6915     -0.00000
      8       6.6961     -0.00000
      9       6.8848     -0.00000
     10      10.9675      0.00000
     11      11.0095      0.00000
     12      12.6152      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1618      1.00000
      2      -9.7853      1.00000
      3      -7.8270      1.00000
      4      -4.9783      1.00000
      5      -1.6951      1.00000
      6       2.3013      1.00819
      7       4.6915     -0.00000
      8       6.6961     -0.00000
      9       6.8848     -0.00000
     10      10.9675      0.00000
     11      11.0095      0.00000
     12      12.6152      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5372      1.00000
      2      -9.1581      1.00000
      3      -7.1960      1.00000
      4      -4.3357      1.00000
      5      -1.0671      1.00000
      6       2.8969     -0.02367
      7       5.2129     -0.00000
      8       7.1844     -0.00000
      9       7.3579     -0.00000
     10       9.1074      0.00000
     11      10.0851      0.00000
     12      11.5371      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5372      1.00000
      2      -9.1581      1.00000
      3      -7.1960      1.00000
      4      -4.3357      1.00000
      5      -1.0671      1.00000
      6       2.8969     -0.02367
      7       5.2129     -0.00000
      8       7.1844     -0.00000
      9       7.3579     -0.00000
     10       9.1074      0.00000
     11      10.0851      0.00000
     12      11.5371      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5372      1.00000
      2      -9.1581      1.00000
      3      -7.1960      1.00000
      4      -4.3357      1.00000
      5      -1.0671      1.00000
      6       2.8969     -0.02367
      7       5.2129     -0.00000
      8       7.1844     -0.00000
      9       7.3579     -0.00000
     10       9.1074      0.00000
     11      10.0851      0.00000
     12      11.5371      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4955      1.00000
      2      -8.1114      1.00000
      3      -6.1437      1.00000
      4      -3.2700      1.00000
      5      -0.0341      1.00000
      6       3.7588     -0.00000
      7       5.3930     -0.00000
      8       6.2454     -0.00000
      9       6.7587     -0.00000
     10       8.0960     -0.00000
     11       8.2382      0.00000
     12       8.6148      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4955      1.00000
      2      -8.1114      1.00000
      3      -6.1437      1.00000
      4      -3.2700      1.00000
      5      -0.0341      1.00000
      6       3.7588     -0.00000
      7       5.3930     -0.00000
      8       6.2454     -0.00000
      9       6.7587     -0.00000
     10       8.0960     -0.00000
     11       8.2382      0.00000
     12       8.6148      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4955      1.00000
      2      -8.1114      1.00000
      3      -6.1437      1.00000
      4      -3.2700      1.00000
      5      -0.0341      1.00000
      6       3.7588     -0.00000
      7       5.3930     -0.00000
      8       6.2454     -0.00000
      9       6.7587     -0.00000
     10       8.0960     -0.00000
     11       8.2382      0.00000
     12       8.6148      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0344      1.00000
      2      -6.6432      1.00000
      3      -4.6704      1.00000
      4      -1.8037      1.00000
      5       1.2079      1.00000
      6       2.1906      1.00095
      7       3.4841     -0.00000
      8       5.2267     -0.00000
      9       5.4051     -0.00000
     10       7.3771     -0.00000
     11       7.8824     -0.00000
     12      10.3785      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0344      1.00000
      2      -6.6432      1.00000
      3      -4.6704      1.00000
      4      -1.8037      1.00000
      5       1.2079      1.00000
      6       2.1906      1.00095
      7       3.4841     -0.00000
      8       5.2267     -0.00000
      9       5.4051     -0.00000
     10       7.3771     -0.00000
     11       7.8824     -0.00000
     12      10.3885      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0344      1.00000
      2      -6.6432      1.00000
      3      -4.6704      1.00000
      4      -1.8037      1.00000
      5       1.2079      1.00000
      6       2.1906      1.00095
      7       3.4841     -0.00000
      8       5.2267     -0.00000
      9       5.4051     -0.00000
     10       7.3771     -0.00000
     11       7.8824     -0.00000
     12      10.3731      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1504      1.00000
      2      -4.7531      1.00000
      3      -2.7966      1.00000
      4      -1.1927      1.00000
      5      -0.1905      1.00000
      6       0.7463      1.00000
      7       2.3844      1.02431
      8       3.3860     -0.00001
      9       5.0931     -0.00000
     10       6.9014     -0.00000
     11       7.8883     -0.00000
     12       9.8912      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1504      1.00000
      2      -4.7531      1.00000
      3      -2.7966      1.00000
      4      -1.1927      1.00000
      5      -0.1905      1.00000
      6       0.7463      1.00000
      7       2.3844      1.02431
      8       3.3860     -0.00001
      9       5.0931     -0.00000
     10       6.9014     -0.00000
     11       7.8883     -0.00000
     12       9.8709      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1504      1.00000
      2      -4.7531      1.00000
      3      -2.7966      1.00000
      4      -1.1927      1.00000
      5      -0.1905      1.00000
      6       0.7463      1.00000
      7       2.3844      1.02431
      8       3.3860     -0.00001
      9       5.0931     -0.00000
     10       6.9014     -0.00000
     11       7.8883     -0.00000
     12       9.8876      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8626      1.00000
      2      -3.8269      1.00000
      3      -2.5066      1.00000
      4      -2.4461      1.00000
      5      -0.8212      1.00000
      6       0.0400      1.00000
      7       2.3982      1.02751
      8       2.7612      0.25265
      9       5.2713     -0.00000
     10       5.7125     -0.00000
     11       8.5045      0.00000
     12       9.2634      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8626      1.00000
      2      -3.8269      1.00000
      3      -2.5066      1.00000
      4      -2.4461      1.00000
      5      -0.8212      1.00000
      6       0.0400      1.00000
      7       2.3982      1.02751
      8       2.7612      0.25265
      9       5.2713     -0.00000
     10       5.7125     -0.00000
     11       8.5045      0.00000
     12       9.3445      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8626      1.00000
      2      -3.8269      1.00000
      3      -2.5066      1.00000
      4      -2.4461      1.00000
      5      -0.8212      1.00000
      6       0.0400      1.00000
      7       2.3982      1.02751
      8       2.7612      0.25264
      9       5.2713     -0.00000
     10       5.7125     -0.00000
     11       8.5045      0.00000
     12       9.1480      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7455      1.00000
      2      -9.3672      1.00000
      3      -7.4064      1.00000
      4      -4.5497      1.00000
      5      -1.2760      1.00000
      6       2.7027      0.48722
      7       5.0421     -0.00000
      8       7.0346     -0.00000
      9       7.2114     -0.00000
     10      10.7291      0.00000
     11      10.8192      0.00000
     12      11.4071      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7455      1.00000
      2      -9.3672      1.00000
      3      -7.4064      1.00000
      4      -4.5497      1.00000
      5      -1.2760      1.00000
      6       2.7027      0.48722
      7       5.0421     -0.00000
      8       7.0346     -0.00000
      9       7.2114     -0.00000
     10      10.7291      0.00000
     11      10.8192      0.00000
     12      11.4072      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7455      1.00000
      2      -9.3672      1.00000
      3      -7.4064      1.00000
      4      -4.5497      1.00000
      5      -1.2760      1.00000
      6       2.7027      0.48722
      7       5.0421     -0.00000
      8       7.0346     -0.00000
      9       7.2114     -0.00000
     10      10.7291      0.00000
     11      10.8194      0.00000
     12      11.4082      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9123      1.00000
      2      -8.5303      1.00000
      3      -6.5647      1.00000
      4      -3.6953      1.00000
      5      -0.4439      1.00000
      6       3.4558     -0.00000
      7       5.6980     -0.00000
      8       7.1644     -0.00000
      9       7.7354     -0.00000
     10       8.1535     -0.00000
     11       8.5623      0.00000
     12       9.5681      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9123      1.00000
      2      -8.5303      1.00000
      3      -6.5647      1.00000
      4      -3.6953      1.00000
      5      -0.4439      1.00000
      6       3.4558     -0.00000
      7       5.6980     -0.00000
      8       7.1644     -0.00000
      9       7.7354     -0.00000
     10       8.1535     -0.00000
     11       8.5623      0.00000
     12       9.5681      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9123      1.00000
      2      -8.5303      1.00000
      3      -6.5647      1.00000
      4      -3.6953      1.00000
      5      -0.4439      1.00000
      6       3.4558     -0.00000
      7       5.6980     -0.00000
      8       7.1644     -0.00000
      9       7.7354     -0.00000
     10       8.1535     -0.00000
     11       8.5623      0.00000
     12       9.5681      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9123      1.00000
      2      -8.5303      1.00000
      3      -6.5647      1.00000
      4      -3.6953      1.00000
      5      -0.4439      1.00000
      6       3.4558     -0.00000
      7       5.6980     -0.00000
      8       7.1644     -0.00000
      9       7.7354     -0.00000
     10       8.1535     -0.00000
     11       8.5623      0.00000
     12       9.5681      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9123      1.00000
      2      -8.5303      1.00000
      3      -6.5647      1.00000
      4      -3.6953      1.00000
      5      -0.4439      1.00000
      6       3.4558     -0.00000
      7       5.6980     -0.00000
      8       7.1644     -0.00000
      9       7.7354     -0.00000
     10       8.1535     -0.00000
     11       8.5623      0.00000
     12       9.5681      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9123      1.00000
      2      -8.5303      1.00000
      3      -6.5647      1.00000
      4      -3.6953      1.00000
      5      -0.4439      1.00000
      6       3.4558     -0.00000
      7       5.6980     -0.00000
      8       7.1644     -0.00000
      9       7.7354     -0.00000
     10       8.1535     -0.00000
     11       8.5623      0.00000
     12       9.5681      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6611      1.00000
      2      -7.2728      1.00000
      3      -5.3014      1.00000
      4      -2.4246      1.00000
      5       0.7657      1.00000
      6       3.6472     -0.00000
      7       4.7380     -0.00000
      8       5.3603     -0.00000
      9       6.7162     -0.00000
     10       7.0889     -0.00000
     11       8.2166      0.00000
     12       9.0018      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6611      1.00000
      2      -7.2728      1.00000
      3      -5.3014      1.00000
      4      -2.4246      1.00000
      5       0.7657      1.00000
      6       3.6472     -0.00000
      7       4.7380     -0.00000
      8       5.3603     -0.00000
      9       6.7162     -0.00000
     10       7.0889     -0.00000
     11       8.2166      0.00000
     12       9.0018      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6611      1.00000
      2      -7.2728      1.00000
      3      -5.3014      1.00000
      4      -2.4246      1.00000
      5       0.7657      1.00000
      6       3.6472     -0.00000
      7       4.7380     -0.00000
      8       5.3603     -0.00000
      9       6.7162     -0.00000
     10       7.0889     -0.00000
     11       8.2166      0.00000
     12       9.0018      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6611      1.00000
      2      -7.2728      1.00000
      3      -5.3014      1.00000
      4      -2.4246      1.00000
      5       0.7657      1.00000
      6       3.6472     -0.00000
      7       4.7380     -0.00000
      8       5.3603     -0.00000
      9       6.7162     -0.00000
     10       7.0889     -0.00000
     11       8.2166      0.00000
     12       9.0018      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6611      1.00000
      2      -7.2728      1.00000
      3      -5.3014      1.00000
      4      -2.4246      1.00000
      5       0.7657      1.00000
      6       3.6472     -0.00000
      7       4.7380     -0.00000
      8       5.3603     -0.00000
      9       6.7162     -0.00000
     10       7.0889     -0.00000
     11       8.2166      0.00000
     12       9.0018      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6611      1.00000
      2      -7.2728      1.00000
      3      -5.3014      1.00000
      4      -2.4246      1.00000
      5       0.7657      1.00000
      6       3.6472     -0.00000
      7       4.7380     -0.00000
      8       5.3603     -0.00000
      9       6.7162     -0.00000
     10       7.0889     -0.00000
     11       8.2166      0.00000
     12       9.0018      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -6.9886      1.00000
      2      -5.5927      1.00000
      3      -3.6220      1.00000
      4      -0.8265      1.00000
      5       0.5317      1.00000
      6       1.9484      1.00000
      7       2.7089      0.45772
      8       3.9551     -0.00000
      9       6.0342     -0.00000
     10       6.6213     -0.00000
     11       7.6291     -0.00000
     12       8.7823      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.9886      1.00000
      2      -5.5927      1.00000
      3      -3.6220      1.00000
      4      -0.8265      1.00000
      5       0.5317      1.00000
      6       1.9484      1.00000
      7       2.7089      0.45772
      8       3.9551     -0.00000
      9       6.0342     -0.00000
     10       6.6213     -0.00000
     11       7.6291     -0.00000
     12       8.7827      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.9886      1.00000
      2      -5.5927      1.00000
      3      -3.6220      1.00000
      4      -0.8265      1.00000
      5       0.5317      1.00000
      6       1.9484      1.00000
      7       2.7089      0.45772
      8       3.9551     -0.00000
      9       6.0342     -0.00000
     10       6.6213     -0.00000
     11       7.6291     -0.00000
     12       8.7830      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -6.9886      1.00000
      2      -5.5927      1.00000
      3      -3.6220      1.00000
      4      -0.8265      1.00000
      5       0.5317      1.00000
      6       1.9484      1.00000
      7       2.7089      0.45772
      8       3.9551     -0.00000
      9       6.0342     -0.00000
     10       6.6213     -0.00000
     11       7.6291     -0.00000
     12       8.7884      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.9886      1.00000
      2      -5.5927      1.00000
      3      -3.6220      1.00000
      4      -0.8265      1.00000
      5       0.5317      1.00000
      6       1.9484      1.00000
      7       2.7089      0.45772
      8       3.9551     -0.00000
      9       6.0342     -0.00000
     10       6.6213     -0.00000
     11       7.6291     -0.00000
     12       8.7868      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.9886      1.00000
      2      -5.5927      1.00000
      3      -3.6220      1.00000
      4      -0.8265      1.00000
      5       0.5317      1.00000
      6       1.9484      1.00000
      7       2.7089      0.45772
      8       3.9551     -0.00000
      9       6.0342     -0.00000
     10       6.6213     -0.00000
     11       7.6291     -0.00000
     12       8.7829      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.8923      1.00000
      2      -3.4980      1.00000
      3      -2.3884      1.00000
      4      -1.6595      1.00000
      5      -0.9030      1.00000
      6       0.9825      1.00000
      7       1.7225      1.00000
      8       3.9212     -0.00000
      9       4.5123     -0.00000
     10       6.7132     -0.00000
     11       7.1723     -0.00000
     12       8.0511     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8923      1.00000
      2      -3.4980      1.00000
      3      -2.3884      1.00000
      4      -1.6595      1.00000
      5      -0.9030      1.00000
      6       0.9825      1.00000
      7       1.7225      1.00000
      8       3.9212     -0.00000
      9       4.5123     -0.00000
     10       6.7132     -0.00000
     11       7.1723     -0.00000
     12       8.0511     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.8923      1.00000
      2      -3.4980      1.00000
      3      -2.3884      1.00000
      4      -1.6595      1.00000
      5      -0.9030      1.00000
      6       0.9825      1.00000
      7       1.7225      1.00000
      8       3.9212     -0.00000
      9       4.5123     -0.00000
     10       6.7132     -0.00000
     11       7.1723     -0.00000
     12       8.0511     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.8923      1.00000
      2      -3.4980      1.00000
      3      -2.3884      1.00000
      4      -1.6595      1.00000
      5      -0.9030      1.00000
      6       0.9825      1.00000
      7       1.7225      1.00000
      8       3.9212     -0.00000
      9       4.5123     -0.00000
     10       6.7132     -0.00000
     11       7.1723     -0.00000
     12       8.0511     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8923      1.00000
      2      -3.4980      1.00000
      3      -2.3884      1.00000
      4      -1.6595      1.00000
      5      -0.9030      1.00000
      6       0.9825      1.00000
      7       1.7225      1.00000
      8       3.9212     -0.00000
      9       4.5123     -0.00000
     10       6.7132     -0.00000
     11       7.1723     -0.00000
     12       8.0511     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.8923      1.00000
      2      -3.4980      1.00000
      3      -2.3884      1.00000
      4      -1.6595      1.00000
      5      -0.9030      1.00000
      6       0.9825      1.00000
      7       1.7225      1.00000
      8       3.9212     -0.00000
      9       4.5123     -0.00000
     10       6.7132     -0.00000
     11       7.1723     -0.00000
     12       8.0511     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8698      1.00000
      2      -7.4825      1.00000
      3      -5.5119      1.00000
      4      -2.6341      1.00000
      5       0.5771      1.00000
      6       4.2456     -0.00000
      7       5.7311     -0.00000
      8       6.1865     -0.00000
      9       6.8404     -0.00000
     10       7.2069     -0.00000
     11       7.3359     -0.00000
     12       8.7169      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8698      1.00000
      2      -7.4825      1.00000
      3      -5.5119      1.00000
      4      -2.6341      1.00000
      5       0.5771      1.00000
      6       4.2456     -0.00000
      7       5.7311     -0.00000
      8       6.1865     -0.00000
      9       6.8404     -0.00000
     10       7.2069     -0.00000
     11       7.3359     -0.00000
     12       8.7169      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8698      1.00000
      2      -7.4825      1.00000
      3      -5.5119      1.00000
      4      -2.6341      1.00000
      5       0.5771      1.00000
      6       4.2456     -0.00000
      7       5.7311     -0.00000
      8       6.1865     -0.00000
      9       6.8404     -0.00000
     10       7.2069     -0.00000
     11       7.3359     -0.00000
     12       8.7169      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4075      1.00000
      2      -6.0128      1.00000
      3      -4.0395      1.00000
      4      -1.1813      1.00000
      5       1.7914      1.00000
      6       2.7787      0.19144
      7       4.0546     -0.00000
      8       4.8128     -0.00000
      9       5.6932     -0.00000
     10       5.9590     -0.00000
     11       6.6462     -0.00000
     12       7.7776     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4075      1.00000
      2      -6.0128      1.00000
      3      -4.0395      1.00000
      4      -1.1813      1.00000
      5       1.7914      1.00000
      6       2.7787      0.19144
      7       4.0546     -0.00000
      8       4.8128     -0.00000
      9       5.6932     -0.00000
     10       5.9590     -0.00000
     11       6.6462     -0.00000
     12       7.7776     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4075      1.00000
      2      -6.0128      1.00000
      3      -4.0395      1.00000
      4      -1.1813      1.00000
      5       1.7914      1.00000
      6       2.7787      0.19144
      7       4.0546     -0.00000
      8       4.8128     -0.00000
      9       5.6932     -0.00000
     10       5.9590     -0.00000
     11       6.6462     -0.00000
     12       7.7776     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4075      1.00000
      2      -6.0128      1.00000
      3      -4.0395      1.00000
      4      -1.1813      1.00000
      5       1.7914      1.00000
      6       2.7787      0.19144
      7       4.0546     -0.00000
      8       4.8128     -0.00000
      9       5.6932     -0.00000
     10       5.9590     -0.00000
     11       6.6462     -0.00000
     12       7.7776     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4075      1.00000
      2      -6.0128      1.00000
      3      -4.0395      1.00000
      4      -1.1813      1.00000
      5       1.7914      1.00000
      6       2.7787      0.19144
      7       4.0546     -0.00000
      8       4.8128     -0.00000
      9       5.6932     -0.00000
     10       5.9590     -0.00000
     11       6.6462     -0.00000
     12       7.7776     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4075      1.00000
      2      -6.0128      1.00000
      3      -4.0395      1.00000
      4      -1.1813      1.00000
      5       1.7914      1.00000
      6       2.7787      0.19144
      7       4.0546     -0.00000
      8       4.8128     -0.00000
      9       5.6932     -0.00000
     10       5.9590     -0.00000
     11       6.6462     -0.00000
     12       7.7776     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5220      1.00000
      2      -4.1225      1.00000
      3      -2.1730      1.00000
      4      -0.5775      1.00000
      5       0.4095      1.00000
      6       1.3446      1.00000
      7       2.9336     -0.03502
      8       3.7681     -0.00000
      9       4.4753     -0.00000
     10       5.4350     -0.00000
     11       6.2124     -0.00000
     12       7.6397     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5220      1.00000
      2      -4.1225      1.00000
      3      -2.1730      1.00000
      4      -0.5775      1.00000
      5       0.4095      1.00000
      6       1.3446      1.00000
      7       2.9336     -0.03502
      8       3.7681     -0.00000
      9       4.4753     -0.00000
     10       5.4350     -0.00000
     11       6.2124     -0.00000
     12       7.6398     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5220      1.00000
      2      -4.1225      1.00000
      3      -2.1730      1.00000
      4      -0.5775      1.00000
      5       0.4095      1.00000
      6       1.3446      1.00000
      7       2.9337     -0.03502
      8       3.7681     -0.00000
      9       4.4753     -0.00000
     10       5.4350     -0.00000
     11       6.2124     -0.00000
     12       7.6405     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5220      1.00000
      2      -4.1225      1.00000
      3      -2.1730      1.00000
      4      -0.5775      1.00000
      5       0.4095      1.00000
      6       1.3446      1.00000
      7       2.9337     -0.03502
      8       3.7681     -0.00000
      9       4.4753     -0.00000
     10       5.4350     -0.00000
     11       6.2124     -0.00000
     12       7.6404     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5220      1.00000
      2      -4.1225      1.00000
      3      -2.1730      1.00000
      4      -0.5775      1.00000
      5       0.4095      1.00000
      6       1.3446      1.00000
      7       2.9336     -0.03502
      8       3.7681     -0.00000
      9       4.4753     -0.00000
     10       5.4350     -0.00000
     11       6.2124     -0.00000
     12       7.6408     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5220      1.00000
      2      -4.1225      1.00000
      3      -2.1730      1.00000
      4      -0.5775      1.00000
      5       0.4095      1.00000
      6       1.3446      1.00000
      7       2.9336     -0.03502
      8       3.7681     -0.00000
      9       4.4753     -0.00000
     10       5.4350     -0.00000
     11       6.2124     -0.00000
     12       7.6401     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2382      1.00000
      2      -3.1966      1.00000
      3      -1.8741      1.00000
      4      -1.8317      1.00000
      5      -0.2210      1.00000
      6       0.6612      1.00000
      7       2.8907     -0.02036
      8       3.1317     -0.00460
      9       4.3150     -0.00000
     10       5.6359     -0.00000
     11       5.9929     -0.00000
     12       6.4565     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2382      1.00000
      2      -3.1966      1.00000
      3      -1.8741      1.00000
      4      -1.8317      1.00000
      5      -0.2210      1.00000
      6       0.6612      1.00000
      7       2.8907     -0.02036
      8       3.1317     -0.00460
      9       4.3150     -0.00000
     10       5.6359     -0.00000
     11       5.9929     -0.00000
     12       6.4565     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2382      1.00000
      2      -3.1966      1.00000
      3      -1.8741      1.00000
      4      -1.8317      1.00000
      5      -0.2210      1.00000
      6       0.6612      1.00000
      7       2.8907     -0.02036
      8       3.1317     -0.00460
      9       4.3150     -0.00000
     10       5.6359     -0.00000
     11       5.9929     -0.00000
     12       6.4565     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7321      1.00000
      2      -4.3318      1.00000
      3      -2.3716      1.00000
      4       0.3284      1.00000
      5       1.5823      1.00000
      6       1.8756      1.00000
      7       3.0233     -0.02214
      8       3.3111     -0.00007
      9       4.0332     -0.00000
     10       4.7978     -0.00000
     11       5.6264     -0.00000
     12       7.3048     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7321      1.00000
      2      -4.3318      1.00000
      3      -2.3716      1.00000
      4       0.3284      1.00000
      5       1.5823      1.00000
      6       1.8756      1.00000
      7       3.0233     -0.02214
      8       3.3111     -0.00007
      9       4.0332     -0.00000
     10       4.7978     -0.00000
     11       5.6264     -0.00000
     12       7.3048     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7321      1.00000
      2      -4.3318      1.00000
      3      -2.3716      1.00000
      4       0.3284      1.00000
      5       1.5823      1.00000
      6       1.8756      1.00000
      7       3.0233     -0.02214
      8       3.3111     -0.00007
      9       4.0332     -0.00000
     10       4.7978     -0.00000
     11       5.6264     -0.00000
     12       7.3048     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6357      1.00000
      2      -2.2462      1.00000
      3      -1.1441      1.00000
      4      -0.4526      1.00000
      5       0.3170      1.00000
      6       1.2452      1.00000
      7       2.1266      1.00020
      8       2.3000      1.00808
      9       3.5426     -0.00000
     10       4.8076     -0.00000
     11       5.4803     -0.00000
     12       5.7663     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6357      1.00000
      2      -2.2462      1.00000
      3      -1.1441      1.00000
      4      -0.4526      1.00000
      5       0.3170      1.00000
      6       1.2452      1.00000
      7       2.1266      1.00020
      8       2.3000      1.00808
      9       3.5426     -0.00000
     10       4.8076     -0.00000
     11       5.4803     -0.00000
     12       5.7663     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6357      1.00000
      2      -2.2462      1.00000
      3      -1.1441      1.00000
      4      -0.4526      1.00000
      5       0.3170      1.00000
      6       1.2452      1.00000
      7       2.1266      1.00020
      8       2.3000      1.00808
      9       3.5426     -0.00000
     10       4.8076     -0.00000
     11       5.4803     -0.00000
     12       5.7663     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6357      1.00000
      2      -2.2462      1.00000
      3      -1.1441      1.00000
      4      -0.4526      1.00000
      5       0.3170      1.00000
      6       1.2452      1.00000
      7       2.1266      1.00020
      8       2.3000      1.00808
      9       3.5426     -0.00000
     10       4.8076     -0.00000
     11       5.4803     -0.00000
     12       5.7663     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6357      1.00000
      2      -2.2462      1.00000
      3      -1.1441      1.00000
      4      -0.4526      1.00000
      5       0.3170      1.00000
      6       1.2452      1.00000
      7       2.1266      1.00020
      8       2.3000      1.00808
      9       3.5426     -0.00000
     10       4.8076     -0.00000
     11       5.4803     -0.00000
     12       5.7663     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6357      1.00000
      2      -2.2462      1.00000
      3      -1.1441      1.00000
      4      -0.4526      1.00000
      5       0.3170      1.00000
      6       1.2452      1.00000
      7       2.1266      1.00020
      8       2.3000      1.00808
      9       3.5426     -0.00000
     10       4.8076     -0.00000
     11       5.4803     -0.00000
     12       5.7663     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.3987      1.00000
      2      -1.3211      1.00000
      3      -1.3208      1.00000
      4      -0.0537      1.00000
      5      -0.0489      1.00000
      6      -0.0105      1.00000
      7       1.6639      1.00000
      8       1.6649      1.00000
      9       3.1406     -0.00385
     10       4.9124     -0.00000
     11       5.2837     -0.00000
     12       5.2876     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.085  13.802   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.802  23.557   0.000  -0.004   0.000   0.000  -0.011   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.011  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.085  13.802  -0.000  -0.002   0.000   0.000  -0.007   0.000
 13.802  23.557  -0.000  -0.004   0.000   0.000  -0.011   0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.011  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
116.050 -61.982   0.000  -0.168  -0.000  -0.000  -0.009   0.000
-61.982  33.105  -0.000   0.081   0.000   0.000   0.006  -0.000
  0.000  -0.000   2.109  -0.000  -0.000  -0.327   0.000   0.000
 -0.168   0.081  -0.000   1.652   0.000   0.000  -0.254  -0.000
 -0.000   0.000  -0.000   0.000   2.109   0.000  -0.000  -0.327
 -0.000   0.000  -0.327   0.000   0.000   0.051  -0.000  -0.000
 -0.009   0.006   0.000  -0.254  -0.000  -0.000   0.039   0.000
  0.000  -0.000   0.000  -0.000  -0.327  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time    263.7466: real time    265.6538
    FORNL :  cpu time      0.3714: real time      0.3777
    FORCOR:  cpu time      1.8832: real time      1.8943
    OFIELD:  cpu time      0.0005: real time      0.0005

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.737E-06 -.909E-06 0.156E+03   0.463E-13 0.298E-13 -.155E+03   0.634E-06 0.866E-06 -.109E+01
   0.233E-05 -.837E-06 0.533E+02   -.148E-12 -.888E-13 -.531E+02   -.276E-05 0.950E-06 -.204E+00
   0.598E-05 -.270E-05 -.531E+02   0.139E-12 0.919E-13 0.530E+02   -.604E-05 0.319E-05 0.183E+00
   0.220E-05 -.143E-05 -.156E+03   -.369E-13 -.281E-13 0.155E+03   -.243E-05 0.163E-05 0.114E+01
 -----------------------------------------------------------------------------------------------
   0.122E-04 -.514E-05 -.913E-02   0.721E-15 0.484E-14 0.000E+00   -.106E-04 0.664E-05 0.273E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000     -0.000000      0.029330
      1.42873      0.82488      2.35649        -0.000001     -0.000001     -0.004720
      2.85746      1.64976      4.64357         0.000001      0.000001     -0.007910
      0.00000      0.00000      6.99502        -0.000000     -0.000000     -0.016700
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000002      0.020027


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.94415166 eV

  energy  without entropy=      -10.94038894  energy(sigma->0) =      -10.94289742
 
 d Force = 0.3887438E-04[ 0.431E-04, 0.346E-04]  d Energy = 0.6131694E-04-0.224E-04
 d Force =-0.4104581E+00[-0.411E+00,-0.410E+00]  d Ewald  =-0.4104581E+00 0.197E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.8674: real time      1.8785


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.175E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  10.6601
 eigenvalue spectrum of G is 10.6601


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0054: real time      0.0837
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0503: real time      0.0506
    POTLOK:  cpu time      1.8671: real time      1.8793
    EDDIAG:  cpu time    320.7070: real time    323.4293
    CHARGE:  cpu time      0.2008: real time      0.2025
 writing wavefunctions
     LOOP+:  cpu time   2851.3500: real time   2875.4423


--------------------------------------- Iteration      8(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6445: real time      0.6501
    SETDIJ:  cpu time      1.2301: real time      1.2354
    TRIAL :  cpu time    320.9065: real time    323.5569
    CORREC:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.2015: real time      0.2033
    --------------------------------------------
      LOOP:  cpu time    322.9930: real time    325.6567

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2523258E-02  (-0.1537997E-02)
 number of electron      12.0000000 magnetization      -0.0000115
 augmentation part       -0.0012092 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       278.80356241
  -Hartree energ DENC   =      -510.73395084
  -exchange      EXHF   =        26.50262104
  -V(xc)+E(xc)   XCENC  =       -66.88748685
  PAW double counting   =     81194.52393849   -81113.75839957
  entropy T*S    EENTRO =        -0.00351152
  eigenvalues    EBANDS =       -34.29778244
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94161860 eV

  energy without entropy =      -10.93810707  energy(sigma->0) =      -10.94044809
  exchange ACFDT corr.  =        -0.00457397  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6441: real time      0.6500
    SETDIJ:  cpu time      1.2295: real time      1.2348
    TRIAL :  cpu time    320.6391: real time    323.3127
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2014: real time      0.2032
    --------------------------------------------
      LOOP:  cpu time    322.7178: real time    325.4043

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1038478E-02  (-0.8572418E-03)
 number of electron      12.0000000 magnetization      -0.0000115
 augmentation part       -0.0012107 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       278.80356241
  -Hartree energ DENC   =      -510.39225891
  -exchange      EXHF   =        26.49980833
  -V(xc)+E(xc)   XCENC  =       -66.88841830
  PAW double counting   =     81185.86609529   -81105.10046666
  entropy T*S    EENTRO =        -0.00348211
  eigenvalues    EBANDS =       -34.63690088
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94265707 eV

  energy without entropy =      -10.93917496  energy(sigma->0) =      -10.94149637
  exchange ACFDT corr.  =        -0.00453156  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6428: real time      0.6485
    SETDIJ:  cpu time      1.2297: real time      1.2350
    TRIAL :  cpu time    320.6376: real time    323.2782
    CORREC:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.2017: real time      0.2034
    --------------------------------------------
      LOOP:  cpu time    322.7155: real time    325.3689

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5877615E-03  (-0.4901883E-03)
 number of electron      12.0000000 magnetization      -0.0000114
 augmentation part       -0.0012197 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       278.80356241
  -Hartree energ DENC   =      -510.15746393
  -exchange      EXHF   =        26.49740079
  -V(xc)+E(xc)   XCENC  =       -66.88921232
  PAW double counting   =     81178.34268741   -81097.57702742
  entropy T*S    EENTRO =        -0.00348330
  eigenvalues    EBANDS =       -34.86914283
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94324484 eV

  energy without entropy =      -10.93976154  energy(sigma->0) =      -10.94208374
  exchange ACFDT corr.  =        -0.00450703  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6437: real time      0.6494
    SETDIJ:  cpu time      1.2339: real time      1.2393
    TRIAL :  cpu time    320.8341: real time    323.4851
    CORREC:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.2016: real time      0.2034
    --------------------------------------------
      LOOP:  cpu time    322.9171: real time    325.5810

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3049888E-03  (-0.2047434E-03)
 number of electron      12.0000000 magnetization      -0.0000112
 augmentation part       -0.0012302 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       278.80356241
  -Hartree energ DENC   =      -510.17298723
  -exchange      EXHF   =        26.49672468
  -V(xc)+E(xc)   XCENC  =       -66.88943891
  PAW double counting   =     81175.70687642   -81094.94132301
  entropy T*S    EENTRO =        -0.00349494
  eigenvalues    EBANDS =       -34.85291403
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94354982 eV

  energy without entropy =      -10.94005488  energy(sigma->0) =      -10.94238484
  exchange ACFDT corr.  =        -0.00451208  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6432: real time      0.6490
    SETDIJ:  cpu time      1.2243: real time      1.2296
    TRIAL :  cpu time    320.8652: real time    323.5102
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2010: real time      0.2028
    --------------------------------------------
      LOOP:  cpu time    322.9374: real time    325.5952

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1377249E-03  (-0.1186802E-03)
 number of electron      12.0000000 magnetization      -0.0000109
 augmentation part       -0.0012366 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       278.80356241
  -Hartree energ DENC   =      -510.28982729
  -exchange      EXHF   =        26.49713560
  -V(xc)+E(xc)   XCENC  =       -66.88930257
  PAW double counting   =     81178.41336598   -81097.64794130
  entropy T*S    EENTRO =        -0.00349787
  eigenvalues    EBANDS =       -34.73661859
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94368755 eV

  energy without entropy =      -10.94018968  energy(sigma->0) =      -10.94252159
  exchange ACFDT corr.  =        -0.00452684  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6432: real time      0.6490
    SETDIJ:  cpu time      1.2315: real time      1.2368
    TRIAL :  cpu time    321.4010: real time    324.0745
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2016: real time      0.2034
    --------------------------------------------
      LOOP:  cpu time    323.4811: real time    326.1674

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7247338E-04  (-0.4720100E-04)
 number of electron      12.0000000 magnetization      -0.0000107
 augmentation part       -0.0012377 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       278.80356241
  -Hartree energ DENC   =      -510.35394209
  -exchange      EXHF   =        26.49760872
  -V(xc)+E(xc)   XCENC  =       -66.88913934
  PAW double counting   =     81184.89779173   -81104.13239011
  entropy T*S    EENTRO =        -0.00349037
  eigenvalues    EBANDS =       -34.67318663
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94376002 eV

  energy without entropy =      -10.94026966  energy(sigma->0) =      -10.94259657
  exchange ACFDT corr.  =        -0.00453135  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6491
    SETDIJ:  cpu time      1.2341: real time      1.2395
    TRIAL :  cpu time    320.9387: real time    323.5946
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2014: real time      0.2032
    --------------------------------------------
      LOOP:  cpu time    323.0210: real time    325.6898

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3170771E-04  (-0.3124638E-04)
 number of electron      12.0000000 magnetization      -0.0000105
 augmentation part       -0.0012354 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       278.80356241
  -Hartree energ DENC   =      -510.34169243
  -exchange      EXHF   =        26.49774323
  -V(xc)+E(xc)   XCENC  =       -66.88908441
  PAW double counting   =     81193.51352878   -81112.74817459
  entropy T*S    EENTRO =        -0.00348057
  eigenvalues    EBANDS =       -34.68561752
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94379173 eV

  energy without entropy =      -10.94031116  energy(sigma->0) =      -10.94263154
  exchange ACFDT corr.  =        -0.00452429  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6430: real time      0.6488
    SETDIJ:  cpu time      1.2344: real time      1.2401
    TRIAL :  cpu time    321.5295: real time    324.1521
    CORREC:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.2018: real time      0.2036
    --------------------------------------------
      LOOP:  cpu time    323.6124: real time    326.2483

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2013010E-04  (-0.1619984E-04)
 number of electron      12.0000000 magnetization      -0.0000104
 augmentation part       -0.0012315 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       278.80356241
  -Hartree energ DENC   =      -510.30936245
  -exchange      EXHF   =        26.49767814
  -V(xc)+E(xc)   XCENC  =       -66.88909797
  PAW double counting   =     81202.89515926   -81122.12980852
  entropy T*S    EENTRO =        -0.00347447
  eigenvalues    EBANDS =       -34.71789532
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94381186 eV

  energy without entropy =      -10.94033739  energy(sigma->0) =      -10.94265370
  exchange ACFDT corr.  =        -0.00451485  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   9)  ---------------------------------------


    POTLOK:  cpu time      0.6445: real time      0.6502
    SETDIJ:  cpu time      1.2329: real time      1.2383
    TRIAL :  cpu time    321.4064: real time    324.0456
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2015: real time      0.2033
    --------------------------------------------
      LOOP:  cpu time    323.4888: real time    326.1409

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1272574E-04  (-0.1404118E-04)
 number of electron      12.0000000 magnetization      -0.0000103
 augmentation part       -0.0012272 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       278.80356241
  -Hartree energ DENC   =      -510.30072701
  -exchange      EXHF   =        26.49761814
  -V(xc)+E(xc)   XCENC  =       -66.88911484
  PAW double counting   =     81212.21326702   -81131.44790177
  entropy T*S    EENTRO =        -0.00347162
  eigenvalues    EBANDS =       -34.72648723
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94382459 eV

  energy without entropy =      -10.94035297  energy(sigma->0) =      -10.94266738
  exchange ACFDT corr.  =        -0.00450946  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  10)  ---------------------------------------


    POTLOK:  cpu time      0.6428: real time      0.6485
    SETDIJ:  cpu time      1.2315: real time      1.2369
    TRIAL :  cpu time    321.0275: real time    323.6626
    CORREC:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.2016: real time      0.2034
    --------------------------------------------
      LOOP:  cpu time    323.1070: real time    325.7551

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1030220E-04  (-0.6400376E-05)
 number of electron      12.0000000 magnetization      -0.0000102
 augmentation part       -0.0012232 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       278.80356241
  -Hartree energ DENC   =      -510.31199389
  -exchange      EXHF   =        26.49759149
  -V(xc)+E(xc)   XCENC  =       -66.88912231
  PAW double counting   =     81220.82467949   -81140.05929075
  entropy T*S    EENTRO =        -0.00346889
  eigenvalues    EBANDS =       -34.71522286
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94383489 eV

  energy without entropy =      -10.94036600  energy(sigma->0) =      -10.94267859
  exchange ACFDT corr.  =        -0.00450752  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(  11)  ---------------------------------------


    POTLOK:  cpu time      0.6437: real time      0.6494
    SETDIJ:  cpu time      1.2285: real time      1.2339
    TRIAL :  cpu time    320.4266: real time    323.0614
    CORREC:  cpu time      0.0032: real time      0.0032
    EDDIAG:  cpu time    321.2782: real time    324.0005
    CHARGE:  cpu time      0.2009: real time      0.2026
    --------------------------------------------
      LOOP:  cpu time    643.7818: real time    649.1518

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4562477E-05  (-0.3537029E-05)
 number of electron      12.0000000 magnetization      -0.0000100
 augmentation part       -0.0012200 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       278.80356241
  -Hartree energ DENC   =      -510.32073050
  -exchange      EXHF   =        26.49748318
  -V(xc)+E(xc)   XCENC  =       -66.88913481
  PAW double counting   =     81228.19624810   -81147.43084303
  entropy T*S    EENTRO =        -0.00346492
  eigenvalues    EBANDS =       -34.70645655
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94383945 eV

  energy without entropy =      -10.94037453  energy(sigma->0) =      -10.94268448
  exchange ACFDT corr.  =        -0.00450562  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9748


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4568       2 -70.3666       3 -70.3659       4 -70.4509
 
 
 
 E-fermi :   2.6957     XC(G=0):  -4.7788     alpha+bet : -8.1680

 Fermi energy:         2.6957220809

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3597      1.00000
      2      -9.9918      1.00000
      3      -8.0366      1.00000
      4      -5.2050      1.00000
      5      -1.9111      1.00000
      6       2.0723      1.00005
      7       4.5078     -0.00000
      8       6.5206     -0.00000
      9       6.7071     -0.00000
     10      10.8470      0.00000
     11      10.8553      0.00000
     12      15.5350      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1515      1.00000
      2      -9.7827      1.00000
      3      -7.8263      1.00000
      4      -4.9901      1.00000
      5      -1.7006      1.00000
      6       2.2796      1.00636
      7       4.6857     -0.00000
      8       6.6939     -0.00000
      9       6.8764     -0.00000
     10      10.9606      0.00000
     11      11.0083      0.00000
     12      12.6242      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1515      1.00000
      2      -9.7827      1.00000
      3      -7.8263      1.00000
      4      -4.9901      1.00000
      5      -1.7006      1.00000
      6       2.2796      1.00636
      7       4.6857     -0.00000
      8       6.6939     -0.00000
      9       6.8764     -0.00000
     10      10.9606      0.00000
     11      11.0083      0.00000
     12      12.6242      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1515      1.00000
      2      -9.7827      1.00000
      3      -7.8263      1.00000
      4      -4.9901      1.00000
      5      -1.7006      1.00000
      6       2.2796      1.00636
      7       4.6857     -0.00000
      8       6.6939     -0.00000
      9       6.8764     -0.00000
     10      10.9606      0.00000
     11      11.0083      0.00000
     12      12.6242      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5267      1.00000
      2      -9.1553      1.00000
      3      -7.1951      1.00000
      4      -4.3473      1.00000
      5      -1.0722      1.00000
      6       2.8772     -0.01425
      7       5.2075     -0.00000
      8       7.1830     -0.00000
      9       7.3508     -0.00000
     10       9.1172      0.00000
     11      10.0875      0.00000
     12      11.5220      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5267      1.00000
      2      -9.1553      1.00000
      3      -7.1951      1.00000
      4      -4.3473      1.00000
      5      -1.0722      1.00000
      6       2.8772     -0.01425
      7       5.2075     -0.00000
      8       7.1830     -0.00000
      9       7.3508     -0.00000
     10       9.1172      0.00000
     11      10.0875      0.00000
     12      11.5211      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5267      1.00000
      2      -9.1553      1.00000
      3      -7.1951      1.00000
      4      -4.3473      1.00000
      5      -1.0722      1.00000
      6       2.8772     -0.01425
      7       5.2075     -0.00000
      8       7.1830     -0.00000
      9       7.3508     -0.00000
     10       9.1172      0.00000
     11      10.0875      0.00000
     12      11.5211      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4848      1.00000
      2      -8.1085      1.00000
      3      -6.1425      1.00000
      4      -3.2812      1.00000
      5      -0.0384      1.00000
      6       3.7444     -0.00000
      7       5.3995     -0.00000
      8       6.2440     -0.00000
      9       6.7608     -0.00000
     10       8.0942     -0.00000
     11       8.2361      0.00000
     12       8.6113      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4848      1.00000
      2      -8.1085      1.00000
      3      -6.1425      1.00000
      4      -3.2812      1.00000
      5      -0.0384      1.00000
      6       3.7444     -0.00000
      7       5.3995     -0.00000
      8       6.2440     -0.00000
      9       6.7608     -0.00000
     10       8.0942     -0.00000
     11       8.2361      0.00000
     12       8.6113      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4848      1.00000
      2      -8.1085      1.00000
      3      -6.1425      1.00000
      4      -3.2812      1.00000
      5      -0.0384      1.00000
      6       3.7444     -0.00000
      7       5.3995     -0.00000
      8       6.2440     -0.00000
      9       6.7608     -0.00000
     10       8.0942     -0.00000
     11       8.2361      0.00000
     12       8.6113      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0234      1.00000
      2      -6.6401      1.00000
      3      -4.6688      1.00000
      4      -1.8142      1.00000
      5       1.2076      1.00000
      6       2.2001      1.00126
      7       3.4874     -0.00000
      8       5.2226     -0.00000
      9       5.3959     -0.00000
     10       7.3727     -0.00000
     11       7.8728     -0.00000
     12      10.3984      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0234      1.00000
      2      -6.6401      1.00000
      3      -4.6688      1.00000
      4      -1.8142      1.00000
      5       1.2076      1.00000
      6       2.2001      1.00126
      7       3.4874     -0.00000
      8       5.2226     -0.00000
      9       5.3959     -0.00000
     10       7.3727     -0.00000
     11       7.8728     -0.00000
     12      10.4005      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0234      1.00000
      2      -6.6401      1.00000
      3      -4.6688      1.00000
      4      -1.8142      1.00000
      5       1.2076      1.00000
      6       2.2001      1.00126
      7       3.4874     -0.00000
      8       5.2226     -0.00000
      9       5.3959     -0.00000
     10       7.3727     -0.00000
     11       7.8728     -0.00000
     12      10.4030      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1388      1.00000
      2      -4.7497      1.00000
      3      -2.7946      1.00000
      4      -1.1809      1.00000
      5      -0.1939      1.00000
      6       0.7441      1.00000
      7       2.3858      1.02542
      8       3.3827     -0.00001
      9       5.0831     -0.00000
     10       6.8869     -0.00000
     11       7.8842     -0.00000
     12       9.9032      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1388      1.00000
      2      -4.7497      1.00000
      3      -2.7946      1.00000
      4      -1.1809      1.00000
      5      -0.1939      1.00000
      6       0.7441      1.00000
      7       2.3858      1.02542
      8       3.3827     -0.00001
      9       5.0831     -0.00000
     10       6.8869     -0.00000
     11       7.8842     -0.00000
     12       9.8996      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1388      1.00000
      2      -4.7497      1.00000
      3      -2.7946      1.00000
      4      -1.1809      1.00000
      5      -0.1939      1.00000
      6       0.7441      1.00000
      7       2.3858      1.02542
      8       3.3827     -0.00001
      9       5.0831     -0.00000
     10       6.8869     -0.00000
     11       7.8842     -0.00000
     12       9.8905      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8507      1.00000
      2      -3.8143      1.00000
      3      -2.5030      1.00000
      4      -2.4421      1.00000
      5      -0.8190      1.00000
      6       0.0414      1.00000
      7       2.3894      1.02629
      8       2.7490      0.27993
      9       5.2694     -0.00000
     10       5.7068     -0.00000
     11       8.4901      0.00000
     12       9.4616      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8507      1.00000
      2      -3.8143      1.00000
      3      -2.5030      1.00000
      4      -2.4421      1.00000
      5      -0.8190      1.00000
      6       0.0414      1.00000
      7       2.3894      1.02629
      8       2.7490      0.27993
      9       5.2694     -0.00000
     10       5.7068     -0.00000
     11       8.4901      0.00000
     12       9.5690      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8507      1.00000
      2      -3.8143      1.00000
      3      -2.5030      1.00000
      4      -2.4421      1.00000
      5      -0.8190      1.00000
      6       0.0414      1.00000
      7       2.3894      1.02629
      8       2.7490      0.27994
      9       5.2694     -0.00000
     10       5.7068     -0.00000
     11       8.4901      0.00000
     12       9.1117      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7350      1.00000
      2      -9.3645      1.00000
      3      -7.4055      1.00000
      4      -4.5613      1.00000
      5      -1.2812      1.00000
      6       2.6823      0.54787
      7       5.0365     -0.00000
      8       7.0328     -0.00000
      9       7.2035     -0.00000
     10      10.7360      0.00000
     11      10.8293      0.00000
     12      11.4042      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7350      1.00000
      2      -9.3645      1.00000
      3      -7.4055      1.00000
      4      -4.5613      1.00000
      5      -1.2812      1.00000
      6       2.6823      0.54787
      7       5.0365     -0.00000
      8       7.0328     -0.00000
      9       7.2035     -0.00000
     10      10.7360      0.00000
     11      10.8294      0.00000
     12      11.4046      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7350      1.00000
      2      -9.3645      1.00000
      3      -7.4055      1.00000
      4      -4.5613      1.00000
      5      -1.2812      1.00000
      6       2.6823      0.54787
      7       5.0365     -0.00000
      8       7.0328     -0.00000
      9       7.2035     -0.00000
     10      10.7360      0.00000
     11      10.8293      0.00000
     12      11.4037      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9017      1.00000
      2      -8.5274      1.00000
      3      -6.5636      1.00000
      4      -3.7066      1.00000
      5      -0.4484      1.00000
      6       3.4383     -0.00000
      7       5.6932     -0.00000
      8       7.1723     -0.00000
      9       7.7330     -0.00000
     10       8.1502     -0.00000
     11       8.5661      0.00000
     12       9.5811      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9017      1.00000
      2      -8.5274      1.00000
      3      -6.5636      1.00000
      4      -3.7066      1.00000
      5      -0.4484      1.00000
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      8       7.1723     -0.00000
      9       7.7330     -0.00000
     10       8.1502     -0.00000
     11       8.5660      0.00000
     12       9.5844      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9017      1.00000
      2      -8.5274      1.00000
      3      -6.5636      1.00000
      4      -3.7066      1.00000
      5      -0.4484      1.00000
      6       3.4383     -0.00000
      7       5.6932     -0.00000
      8       7.1723     -0.00000
      9       7.7330     -0.00000
     10       8.1502     -0.00000
     11       8.5660      0.00000
     12       9.5791      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9017      1.00000
      2      -8.5274      1.00000
      3      -6.5636      1.00000
      4      -3.7066      1.00000
      5      -0.4484      1.00000
      6       3.4383     -0.00000
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      8       7.1723     -0.00000
      9       7.7330     -0.00000
     10       8.1502     -0.00000
     11       8.5661      0.00000
     12       9.5818      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9017      1.00000
      2      -8.5274      1.00000
      3      -6.5636      1.00000
      4      -3.7066      1.00000
      5      -0.4484      1.00000
      6       3.4383     -0.00000
      7       5.6932     -0.00000
      8       7.1723     -0.00000
      9       7.7330     -0.00000
     10       8.1502     -0.00000
     11       8.5660      0.00000
     12       9.5814      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9017      1.00000
      2      -8.5274      1.00000
      3      -6.5636      1.00000
      4      -3.7066      1.00000
      5      -0.4484      1.00000
      6       3.4383     -0.00000
      7       5.6932     -0.00000
      8       7.1723     -0.00000
      9       7.7330     -0.00000
     10       8.1502     -0.00000
     11       8.5661      0.00000
     12       9.6145      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6502      1.00000
      2      -7.2698      1.00000
      3      -5.3000      1.00000
      4      -2.4355      1.00000
      5       0.7621      1.00000
      6       3.6553     -0.00000
      7       4.7314     -0.00000
      8       5.3587     -0.00000
      9       6.7143     -0.00000
     10       7.0891     -0.00000
     11       8.2249      0.00000
     12       8.9873      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6502      1.00000
      2      -7.2698      1.00000
      3      -5.3000      1.00000
      4      -2.4355      1.00000
      5       0.7621      1.00000
      6       3.6553     -0.00000
      7       4.7314     -0.00000
      8       5.3587     -0.00000
      9       6.7143     -0.00000
     10       7.0891     -0.00000
     11       8.2249      0.00000
     12       8.9873      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6502      1.00000
      2      -7.2698      1.00000
      3      -5.3000      1.00000
      4      -2.4355      1.00000
      5       0.7621      1.00000
      6       3.6553     -0.00000
      7       4.7314     -0.00000
      8       5.3587     -0.00000
      9       6.7143     -0.00000
     10       7.0891     -0.00000
     11       8.2249      0.00000
     12       8.9873      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6502      1.00000
      2      -7.2698      1.00000
      3      -5.3000      1.00000
      4      -2.4355      1.00000
      5       0.7621      1.00000
      6       3.6553     -0.00000
      7       4.7314     -0.00000
      8       5.3587     -0.00000
      9       6.7143     -0.00000
     10       7.0891     -0.00000
     11       8.2249      0.00000
     12       8.9873      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6502      1.00000
      2      -7.2698      1.00000
      3      -5.3000      1.00000
      4      -2.4355      1.00000
      5       0.7621      1.00000
      6       3.6553     -0.00000
      7       4.7314     -0.00000
      8       5.3587     -0.00000
      9       6.7143     -0.00000
     10       7.0891     -0.00000
     11       8.2249      0.00000
     12       8.9873      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6502      1.00000
      2      -7.2698      1.00000
      3      -5.3000      1.00000
      4      -2.4355      1.00000
      5       0.7621      1.00000
      6       3.6553     -0.00000
      7       4.7314     -0.00000
      8       5.3587     -0.00000
      9       6.7143     -0.00000
     10       7.0891     -0.00000
     11       8.2249      0.00000
     12       8.9873      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -6.9773      1.00000
      2      -5.5895      1.00000
      3      -3.6201      1.00000
      4      -0.8354      1.00000
      5       0.5427      1.00000
      6       1.9513      1.00000
      7       2.7068      0.45288
      8       3.9571     -0.00000
      9       6.0235     -0.00000
     10       6.6105     -0.00000
     11       7.6349     -0.00000
     12       8.8576      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.9773      1.00000
      2      -5.5895      1.00000
      3      -3.6201      1.00000
      4      -0.8354      1.00000
      5       0.5427      1.00000
      6       1.9513      1.00000
      7       2.7068      0.45288
      8       3.9571     -0.00000
      9       6.0235     -0.00000
     10       6.6105     -0.00000
     11       7.6349     -0.00000
     12       8.8591      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.9773      1.00000
      2      -5.5895      1.00000
      3      -3.6201      1.00000
      4      -0.8354      1.00000
      5       0.5427      1.00000
      6       1.9513      1.00000
      7       2.7068      0.45288
      8       3.9571     -0.00000
      9       6.0235     -0.00000
     10       6.6105     -0.00000
     11       7.6349     -0.00000
     12       8.8592      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -6.9773      1.00000
      2      -5.5895      1.00000
      3      -3.6201      1.00000
      4      -0.8354      1.00000
      5       0.5427      1.00000
      6       1.9513      1.00000
      7       2.7068      0.45288
      8       3.9571     -0.00000
      9       6.0235     -0.00000
     10       6.6105     -0.00000
     11       7.6349     -0.00000
     12       8.8594      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.9773      1.00000
      2      -5.5895      1.00000
      3      -3.6201      1.00000
      4      -0.8354      1.00000
      5       0.5427      1.00000
      6       1.9513      1.00000
      7       2.7068      0.45288
      8       3.9571     -0.00000
      9       6.0235     -0.00000
     10       6.6105     -0.00000
     11       7.6349     -0.00000
     12       8.8591      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.9773      1.00000
      2      -5.5895      1.00000
      3      -3.6201      1.00000
      4      -0.8354      1.00000
      5       0.5427      1.00000
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      7       2.7068      0.45288
      8       3.9571     -0.00000
      9       6.0235     -0.00000
     10       6.6105     -0.00000
     11       7.6349     -0.00000
     12       8.8595      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.8803      1.00000
      2      -3.4944      1.00000
      3      -2.3759      1.00000
      4      -1.6566      1.00000
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      9       4.5087     -0.00000
     10       6.7114     -0.00000
     11       7.1768     -0.00000
     12       8.0441     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8803      1.00000
      2      -3.4944      1.00000
      3      -2.3759      1.00000
      4      -1.6566      1.00000
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      8       3.9114     -0.00000
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     10       6.7114     -0.00000
     11       7.1768     -0.00000
     12       8.0441     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.8803      1.00000
      2      -3.4944      1.00000
      3      -2.3759      1.00000
      4      -1.6566      1.00000
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      8       3.9114     -0.00000
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     10       6.7114     -0.00000
     11       7.1768     -0.00000
     12       8.0441     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.8803      1.00000
      2      -3.4944      1.00000
      3      -2.3759      1.00000
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      8       3.9114     -0.00000
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     10       6.7114     -0.00000
     11       7.1768     -0.00000
     12       8.0441     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8803      1.00000
      2      -3.4944      1.00000
      3      -2.3759      1.00000
      4      -1.6566      1.00000
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     10       6.7114     -0.00000
     11       7.1768     -0.00000
     12       8.0441     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.8803      1.00000
      2      -3.4944      1.00000
      3      -2.3759      1.00000
      4      -1.6566      1.00000
      5      -0.9005      1.00000
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      8       3.9114     -0.00000
      9       4.5087     -0.00000
     10       6.7114     -0.00000
     11       7.1768     -0.00000
     12       8.0441     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8590      1.00000
      2      -7.4795      1.00000
      3      -5.5105      1.00000
      4      -2.6451      1.00000
      5       0.5733      1.00000
      6       4.2340     -0.00000
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      8       6.1954     -0.00000
      9       6.8397     -0.00000
     10       7.2103     -0.00000
     11       7.3373     -0.00000
     12       8.7168      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8590      1.00000
      2      -7.4795      1.00000
      3      -5.5105      1.00000
      4      -2.6451      1.00000
      5       0.5733      1.00000
      6       4.2340     -0.00000
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      8       6.1954     -0.00000
      9       6.8397     -0.00000
     10       7.2103     -0.00000
     11       7.3373     -0.00000
     12       8.7168      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8590      1.00000
      2      -7.4795      1.00000
      3      -5.5105      1.00000
      4      -2.6451      1.00000
      5       0.5733      1.00000
      6       4.2340     -0.00000
      7       5.7392     -0.00000
      8       6.1954     -0.00000
      9       6.8397     -0.00000
     10       7.2103     -0.00000
     11       7.3373     -0.00000
     12       8.7168      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.3963      1.00000
      2      -6.0096      1.00000
      3      -4.0378      1.00000
      4      -1.1915      1.00000
      5       1.7913      1.00000
      6       2.7884      0.15223
      7       4.0579     -0.00000
      8       4.8216     -0.00000
      9       5.6963     -0.00000
     10       5.9525     -0.00000
     11       6.6421     -0.00000
     12       7.7744     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.3963      1.00000
      2      -6.0096      1.00000
      3      -4.0378      1.00000
      4      -1.1915      1.00000
      5       1.7913      1.00000
      6       2.7884      0.15223
      7       4.0579     -0.00000
      8       4.8216     -0.00000
      9       5.6963     -0.00000
     10       5.9525     -0.00000
     11       6.6421     -0.00000
     12       7.7744     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.3963      1.00000
      2      -6.0096      1.00000
      3      -4.0378      1.00000
      4      -1.1915      1.00000
      5       1.7913      1.00000
      6       2.7884      0.15223
      7       4.0579     -0.00000
      8       4.8216     -0.00000
      9       5.6963     -0.00000
     10       5.9525     -0.00000
     11       6.6421     -0.00000
     12       7.7744     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.3963      1.00000
      2      -6.0096      1.00000
      3      -4.0378      1.00000
      4      -1.1915      1.00000
      5       1.7913      1.00000
      6       2.7884      0.15223
      7       4.0579     -0.00000
      8       4.8216     -0.00000
      9       5.6963     -0.00000
     10       5.9525     -0.00000
     11       6.6421     -0.00000
     12       7.7744     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.3963      1.00000
      2      -6.0096      1.00000
      3      -4.0378      1.00000
      4      -1.1915      1.00000
      5       1.7913      1.00000
      6       2.7884      0.15223
      7       4.0579     -0.00000
      8       4.8216     -0.00000
      9       5.6963     -0.00000
     10       5.9525     -0.00000
     11       6.6421     -0.00000
     12       7.7744     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.3963      1.00000
      2      -6.0096      1.00000
      3      -4.0378      1.00000
      4      -1.1915      1.00000
      5       1.7913      1.00000
      6       2.7884      0.15223
      7       4.0579     -0.00000
      8       4.8216     -0.00000
      9       5.6963     -0.00000
     10       5.9525     -0.00000
     11       6.6421     -0.00000
     12       7.7744     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5103      1.00000
      2      -4.1191      1.00000
      3      -2.1709      1.00000
      4      -0.5658      1.00000
      5       0.4064      1.00000
      6       1.3430      1.00000
      7       2.9354     -0.03535
      8       3.7693     -0.00000
      9       4.4812     -0.00000
     10       5.4324     -0.00000
     11       6.2093     -0.00000
     12       7.6358     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5103      1.00000
      2      -4.1191      1.00000
      3      -2.1709      1.00000
      4      -0.5658      1.00000
      5       0.4064      1.00000
      6       1.3430      1.00000
      7       2.9354     -0.03535
      8       3.7693     -0.00000
      9       4.4812     -0.00000
     10       5.4324     -0.00000
     11       6.2093     -0.00000
     12       7.6352     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5103      1.00000
      2      -4.1191      1.00000
      3      -2.1709      1.00000
      4      -0.5658      1.00000
      5       0.4064      1.00000
      6       1.3430      1.00000
      7       2.9354     -0.03535
      8       3.7693     -0.00000
      9       4.4812     -0.00000
     10       5.4324     -0.00000
     11       6.2093     -0.00000
     12       7.6343     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5103      1.00000
      2      -4.1191      1.00000
      3      -2.1709      1.00000
      4      -0.5658      1.00000
      5       0.4064      1.00000
      6       1.3430      1.00000
      7       2.9354     -0.03535
      8       3.7693     -0.00000
      9       4.4812     -0.00000
     10       5.4324     -0.00000
     11       6.2093     -0.00000
     12       7.6343     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5103      1.00000
      2      -4.1191      1.00000
      3      -2.1709      1.00000
      4      -0.5658      1.00000
      5       0.4064      1.00000
      6       1.3430      1.00000
      7       2.9354     -0.03535
      8       3.7693     -0.00000
      9       4.4812     -0.00000
     10       5.4324     -0.00000
     11       6.2093     -0.00000
     12       7.6350     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5103      1.00000
      2      -4.1191      1.00000
      3      -2.1709      1.00000
      4      -0.5658      1.00000
      5       0.4064      1.00000
      6       1.3430      1.00000
      7       2.9354     -0.03535
      8       3.7693     -0.00000
      9       4.4812     -0.00000
     10       5.4324     -0.00000
     11       6.2093     -0.00000
     12       7.6341     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2262      1.00000
      2      -3.1838      1.00000
      3      -1.8705      1.00000
      4      -1.8277      1.00000
      5      -0.2186      1.00000
      6       0.6627      1.00000
      7       2.8829     -0.01739
      8       3.1258     -0.00473
      9       4.3200     -0.00000
     10       5.6376     -0.00000
     11       5.9916     -0.00000
     12       6.4513     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2262      1.00000
      2      -3.1838      1.00000
      3      -1.8705      1.00000
      4      -1.8277      1.00000
      5      -0.2186      1.00000
      6       0.6627      1.00000
      7       2.8829     -0.01739
      8       3.1258     -0.00473
      9       4.3200     -0.00000
     10       5.6376     -0.00000
     11       5.9916     -0.00000
     12       6.4513     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2262      1.00000
      2      -3.1838      1.00000
      3      -1.8705      1.00000
      4      -1.8277      1.00000
      5      -0.2186      1.00000
      6       0.6627      1.00000
      7       2.8829     -0.01739
      8       3.1258     -0.00473
      9       4.3200     -0.00000
     10       5.6376     -0.00000
     11       5.9916     -0.00000
     12       6.4513     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7205      1.00000
      2      -4.3284      1.00000
      3      -2.3695      1.00000
      4       0.3208      1.00000
      5       1.5932      1.00000
      6       1.8870      1.00000
      7       3.0270     -0.02045
      8       3.3142     -0.00005
      9       4.0309     -0.00000
     10       4.7998     -0.00000
     11       5.6275     -0.00000
     12       7.2918     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7205      1.00000
      2      -4.3284      1.00000
      3      -2.3695      1.00000
      4       0.3208      1.00000
      5       1.5932      1.00000
      6       1.8870      1.00000
      7       3.0270     -0.02045
      8       3.3142     -0.00005
      9       4.0309     -0.00000
     10       4.7998     -0.00000
     11       5.6275     -0.00000
     12       7.2918     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7205      1.00000
      2      -4.3284      1.00000
      3      -2.3695      1.00000
      4       0.3208      1.00000
      5       1.5932      1.00000
      6       1.8870      1.00000
      7       3.0270     -0.02045
      8       3.3142     -0.00005
      9       4.0309     -0.00000
     10       4.7998     -0.00000
     11       5.6275     -0.00000
     12       7.2918     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6236      1.00000
      2      -2.2424      1.00000
      3      -1.1317      1.00000
      4      -0.4493      1.00000
      5       0.3196      1.00000
      6       1.2567      1.00000
      7       2.1272      1.00022
      8       2.3004      1.00864
      9       3.5379     -0.00000
     10       4.8072     -0.00000
     11       5.4719     -0.00000
     12       5.7628     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6236      1.00000
      2      -2.2424      1.00000
      3      -1.1317      1.00000
      4      -0.4493      1.00000
      5       0.3196      1.00000
      6       1.2567      1.00000
      7       2.1272      1.00022
      8       2.3004      1.00864
      9       3.5379     -0.00000
     10       4.8072     -0.00000
     11       5.4719     -0.00000
     12       5.7628     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6236      1.00000
      2      -2.2424      1.00000
      3      -1.1317      1.00000
      4      -0.4493      1.00000
      5       0.3196      1.00000
      6       1.2567      1.00000
      7       2.1272      1.00022
      8       2.3004      1.00864
      9       3.5379     -0.00000
     10       4.8072     -0.00000
     11       5.4719     -0.00000
     12       5.7628     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6236      1.00000
      2      -2.2424      1.00000
      3      -1.1317      1.00000
      4      -0.4493      1.00000
      5       0.3196      1.00000
      6       1.2567      1.00000
      7       2.1272      1.00022
      8       2.3004      1.00864
      9       3.5379     -0.00000
     10       4.8072     -0.00000
     11       5.4719     -0.00000
     12       5.7628     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6236      1.00000
      2      -2.2424      1.00000
      3      -1.1317      1.00000
      4      -0.4493      1.00000
      5       0.3196      1.00000
      6       1.2567      1.00000
      7       2.1272      1.00022
      8       2.3004      1.00864
      9       3.5379     -0.00000
     10       4.8072     -0.00000
     11       5.4719     -0.00000
     12       5.7628     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6236      1.00000
      2      -2.2424      1.00000
      3      -1.1317      1.00000
      4      -0.4493      1.00000
      5       0.3196      1.00000
      6       1.2567      1.00000
      7       2.1272      1.00022
      8       2.3004      1.00864
      9       3.5379     -0.00000
     10       4.8072     -0.00000
     11       5.4719     -0.00000
     12       5.7628     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.3872      1.00000
      2      -1.3081      1.00000
      3      -1.3079      1.00000
      4      -0.0494      1.00000
      5      -0.0443      1.00000
      6      -0.0074      1.00000
      7       1.6651      1.00000
      8       1.6679      1.00000
      9       3.1413     -0.00356
     10       4.9051     -0.00000
     11       5.2733     -0.00000
     12       5.2740     -0.00000
 Fermi energy:         2.6957220809

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3597      1.00000
      2      -9.9918      1.00000
      3      -8.0366      1.00000
      4      -5.2050      1.00000
      5      -1.9111      1.00000
      6       2.0723      1.00005
      7       4.5078     -0.00000
      8       6.5206     -0.00000
      9       6.7071     -0.00000
     10      10.8470      0.00000
     11      10.8553      0.00000
     12      15.5324      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1515      1.00000
      2      -9.7827      1.00000
      3      -7.8263      1.00000
      4      -4.9902      1.00000
      5      -1.7007      1.00000
      6       2.2796      1.00636
      7       4.6857     -0.00000
      8       6.6939     -0.00000
      9       6.8764     -0.00000
     10      10.9606      0.00000
     11      11.0083      0.00000
     12      12.6242      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1515      1.00000
      2      -9.7827      1.00000
      3      -7.8263      1.00000
      4      -4.9902      1.00000
      5      -1.7007      1.00000
      6       2.2796      1.00636
      7       4.6857     -0.00000
      8       6.6939     -0.00000
      9       6.8764     -0.00000
     10      10.9606      0.00000
     11      11.0083      0.00000
     12      12.6242      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1515      1.00000
      2      -9.7827      1.00000
      3      -7.8263      1.00000
      4      -4.9902      1.00000
      5      -1.7007      1.00000
      6       2.2796      1.00636
      7       4.6857     -0.00000
      8       6.6939     -0.00000
      9       6.8764     -0.00000
     10      10.9606      0.00000
     11      11.0083      0.00000
     12      12.6242      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5268      1.00000
      2      -9.1553      1.00000
      3      -7.1951      1.00000
      4      -4.3473      1.00000
      5      -1.0722      1.00000
      6       2.8772     -0.01424
      7       5.2075     -0.00000
      8       7.1830     -0.00000
      9       7.3508     -0.00000
     10       9.1172      0.00000
     11      10.0875      0.00000
     12      11.5208      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5268      1.00000
      2      -9.1553      1.00000
      3      -7.1951      1.00000
      4      -4.3473      1.00000
      5      -1.0722      1.00000
      6       2.8772     -0.01424
      7       5.2075     -0.00000
      8       7.1830     -0.00000
      9       7.3508     -0.00000
     10       9.1172      0.00000
     11      10.0875      0.00000
     12      11.5208      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5268      1.00000
      2      -9.1553      1.00000
      3      -7.1951      1.00000
      4      -4.3473      1.00000
      5      -1.0722      1.00000
      6       2.8772     -0.01424
      7       5.2075     -0.00000
      8       7.1830     -0.00000
      9       7.3508     -0.00000
     10       9.1172      0.00000
     11      10.0875      0.00000
     12      11.5208      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.4848      1.00000
      2      -8.1085      1.00000
      3      -6.1425      1.00000
      4      -3.2812      1.00000
      5      -0.0384      1.00000
      6       3.7444     -0.00000
      7       5.3995     -0.00000
      8       6.2440     -0.00000
      9       6.7608     -0.00000
     10       8.0942     -0.00000
     11       8.2361      0.00000
     12       8.6113      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4848      1.00000
      2      -8.1085      1.00000
      3      -6.1425      1.00000
      4      -3.2812      1.00000
      5      -0.0384      1.00000
      6       3.7444     -0.00000
      7       5.3995     -0.00000
      8       6.2440     -0.00000
      9       6.7608     -0.00000
     10       8.0942     -0.00000
     11       8.2361      0.00000
     12       8.6113      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.4848      1.00000
      2      -8.1085      1.00000
      3      -6.1425      1.00000
      4      -3.2812      1.00000
      5      -0.0384      1.00000
      6       3.7444     -0.00000
      7       5.3995     -0.00000
      8       6.2440     -0.00000
      9       6.7608     -0.00000
     10       8.0942     -0.00000
     11       8.2361      0.00000
     12       8.6113      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0234      1.00000
      2      -6.6401      1.00000
      3      -4.6688      1.00000
      4      -1.8142      1.00000
      5       1.2076      1.00000
      6       2.2001      1.00126
      7       3.4874     -0.00000
      8       5.2226     -0.00000
      9       5.3959     -0.00000
     10       7.3727     -0.00000
     11       7.8728     -0.00000
     12      10.3740      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0234      1.00000
      2      -6.6401      1.00000
      3      -4.6688      1.00000
      4      -1.8142      1.00000
      5       1.2076      1.00000
      6       2.2001      1.00126
      7       3.4874     -0.00000
      8       5.2226     -0.00000
      9       5.3959     -0.00000
     10       7.3727     -0.00000
     11       7.8728     -0.00000
     12      10.3958      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0234      1.00000
      2      -6.6401      1.00000
      3      -4.6688      1.00000
      4      -1.8142      1.00000
      5       1.2076      1.00000
      6       2.2001      1.00126
      7       3.4874     -0.00000
      8       5.2226     -0.00000
      9       5.3959     -0.00000
     10       7.3727     -0.00000
     11       7.8728     -0.00000
     12      10.3622      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1388      1.00000
      2      -4.7497      1.00000
      3      -2.7946      1.00000
      4      -1.1809      1.00000
      5      -0.1939      1.00000
      6       0.7441      1.00000
      7       2.3858      1.02542
      8       3.3827     -0.00001
      9       5.0830     -0.00000
     10       6.8869     -0.00000
     11       7.8842     -0.00000
     12       9.9012      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1388      1.00000
      2      -4.7497      1.00000
      3      -2.7946      1.00000
      4      -1.1809      1.00000
      5      -0.1939      1.00000
      6       0.7441      1.00000
      7       2.3858      1.02542
      8       3.3827     -0.00001
      9       5.0830     -0.00000
     10       6.8869     -0.00000
     11       7.8842     -0.00000
     12       9.8603      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1388      1.00000
      2      -4.7497      1.00000
      3      -2.7946      1.00000
      4      -1.1809      1.00000
      5      -0.1939      1.00000
      6       0.7441      1.00000
      7       2.3858      1.02542
      8       3.3827     -0.00001
      9       5.0830     -0.00000
     10       6.8869     -0.00000
     11       7.8842     -0.00000
     12       9.8937      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8507      1.00000
      2      -3.8143      1.00000
      3      -2.5030      1.00000
      4      -2.4421      1.00000
      5      -0.8190      1.00000
      6       0.0414      1.00000
      7       2.3894      1.02629
      8       2.7490      0.27995
      9       5.2694     -0.00000
     10       5.7068     -0.00000
     11       8.4901      0.00000
     12       9.1503      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8507      1.00000
      2      -3.8143      1.00000
      3      -2.5030      1.00000
      4      -2.4421      1.00000
      5      -0.8190      1.00000
      6       0.0414      1.00000
      7       2.3894      1.02629
      8       2.7490      0.27995
      9       5.2694     -0.00000
     10       5.7068     -0.00000
     11       8.4901      0.00000
     12       9.2039      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8507      1.00000
      2      -3.8143      1.00000
      3      -2.5030      1.00000
      4      -2.4421      1.00000
      5      -0.8190      1.00000
      6       0.0414      1.00000
      7       2.3894      1.02629
      8       2.7490      0.27996
      9       5.2694     -0.00000
     10       5.7068     -0.00000
     11       8.4901      0.00000
     12       9.0881      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7350      1.00000
      2      -9.3645      1.00000
      3      -7.4055      1.00000
      4      -4.5613      1.00000
      5      -1.2812      1.00000
      6       2.6823      0.54794
      7       5.0365     -0.00000
      8       7.0328     -0.00000
      9       7.2035     -0.00000
     10      10.7360      0.00000
     11      10.8293      0.00000
     12      11.4046      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7350      1.00000
      2      -9.3645      1.00000
      3      -7.4055      1.00000
      4      -4.5613      1.00000
      5      -1.2812      1.00000
      6       2.6823      0.54794
      7       5.0365     -0.00000
      8       7.0328     -0.00000
      9       7.2035     -0.00000
     10      10.7360      0.00000
     11      10.8293      0.00000
     12      11.4043      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7350      1.00000
      2      -9.3645      1.00000
      3      -7.4055      1.00000
      4      -4.5613      1.00000
      5      -1.2812      1.00000
      6       2.6823      0.54794
      7       5.0365     -0.00000
      8       7.0328     -0.00000
      9       7.2035     -0.00000
     10      10.7360      0.00000
     11      10.8294      0.00000
     12      11.4051      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9017      1.00000
      2      -8.5274      1.00000
      3      -6.5636      1.00000
      4      -3.7066      1.00000
      5      -0.4484      1.00000
      6       3.4382     -0.00000
      7       5.6932     -0.00000
      8       7.1723     -0.00000
      9       7.7330     -0.00000
     10       8.1502     -0.00000
     11       8.5660      0.00000
     12       9.5774      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9017      1.00000
      2      -8.5274      1.00000
      3      -6.5636      1.00000
      4      -3.7066      1.00000
      5      -0.4484      1.00000
      6       3.4382     -0.00000
      7       5.6932     -0.00000
      8       7.1723     -0.00000
      9       7.7330     -0.00000
     10       8.1502     -0.00000
     11       8.5660      0.00000
     12       9.5774      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9017      1.00000
      2      -8.5274      1.00000
      3      -6.5636      1.00000
      4      -3.7066      1.00000
      5      -0.4484      1.00000
      6       3.4382     -0.00000
      7       5.6932     -0.00000
      8       7.1723     -0.00000
      9       7.7330     -0.00000
     10       8.1502     -0.00000
     11       8.5660      0.00000
     12       9.5774      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9017      1.00000
      2      -8.5274      1.00000
      3      -6.5636      1.00000
      4      -3.7066      1.00000
      5      -0.4484      1.00000
      6       3.4382     -0.00000
      7       5.6932     -0.00000
      8       7.1723     -0.00000
      9       7.7330     -0.00000
     10       8.1502     -0.00000
     11       8.5660      0.00000
     12       9.5774      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9017      1.00000
      2      -8.5274      1.00000
      3      -6.5636      1.00000
      4      -3.7066      1.00000
      5      -0.4484      1.00000
      6       3.4382     -0.00000
      7       5.6932     -0.00000
      8       7.1723     -0.00000
      9       7.7330     -0.00000
     10       8.1502     -0.00000
     11       8.5660      0.00000
     12       9.5774      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9017      1.00000
      2      -8.5274      1.00000
      3      -6.5636      1.00000
      4      -3.7066      1.00000
      5      -0.4484      1.00000
      6       3.4382     -0.00000
      7       5.6932     -0.00000
      8       7.1723     -0.00000
      9       7.7330     -0.00000
     10       8.1502     -0.00000
     11       8.5660      0.00000
     12       9.5774      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6502      1.00000
      2      -7.2698      1.00000
      3      -5.3000      1.00000
      4      -2.4355      1.00000
      5       0.7621      1.00000
      6       3.6553     -0.00000
      7       4.7313     -0.00000
      8       5.3587     -0.00000
      9       6.7143     -0.00000
     10       7.0891     -0.00000
     11       8.2249      0.00000
     12       8.9830      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6502      1.00000
      2      -7.2698      1.00000
      3      -5.3000      1.00000
      4      -2.4355      1.00000
      5       0.7621      1.00000
      6       3.6553     -0.00000
      7       4.7313     -0.00000
      8       5.3587     -0.00000
      9       6.7143     -0.00000
     10       7.0891     -0.00000
     11       8.2249      0.00000
     12       8.9830      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6502      1.00000
      2      -7.2698      1.00000
      3      -5.3000      1.00000
      4      -2.4355      1.00000
      5       0.7621      1.00000
      6       3.6553     -0.00000
      7       4.7313     -0.00000
      8       5.3587     -0.00000
      9       6.7143     -0.00000
     10       7.0891     -0.00000
     11       8.2249      0.00000
     12       8.9830      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6502      1.00000
      2      -7.2698      1.00000
      3      -5.3000      1.00000
      4      -2.4355      1.00000
      5       0.7621      1.00000
      6       3.6553     -0.00000
      7       4.7313     -0.00000
      8       5.3587     -0.00000
      9       6.7143     -0.00000
     10       7.0891     -0.00000
     11       8.2249      0.00000
     12       8.9830      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6502      1.00000
      2      -7.2698      1.00000
      3      -5.3000      1.00000
      4      -2.4355      1.00000
      5       0.7621      1.00000
      6       3.6553     -0.00000
      7       4.7313     -0.00000
      8       5.3587     -0.00000
      9       6.7143     -0.00000
     10       7.0891     -0.00000
     11       8.2249      0.00000
     12       8.9830      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6502      1.00000
      2      -7.2698      1.00000
      3      -5.3000      1.00000
      4      -2.4355      1.00000
      5       0.7621      1.00000
      6       3.6553     -0.00000
      7       4.7313     -0.00000
      8       5.3587     -0.00000
      9       6.7143     -0.00000
     10       7.0891     -0.00000
     11       8.2249      0.00000
     12       8.9830      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -6.9773      1.00000
      2      -5.5895      1.00000
      3      -3.6201      1.00000
      4      -0.8354      1.00000
      5       0.5427      1.00000
      6       1.9513      1.00000
      7       2.7068      0.45294
      8       3.9571     -0.00000
      9       6.0235     -0.00000
     10       6.6105     -0.00000
     11       7.6349     -0.00000
     12       8.7144      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.9773      1.00000
      2      -5.5895      1.00000
      3      -3.6201      1.00000
      4      -0.8354      1.00000
      5       0.5427      1.00000
      6       1.9513      1.00000
      7       2.7068      0.45294
      8       3.9571     -0.00000
      9       6.0235     -0.00000
     10       6.6105     -0.00000
     11       7.6349     -0.00000
     12       8.7149      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.9773      1.00000
      2      -5.5895      1.00000
      3      -3.6201      1.00000
      4      -0.8354      1.00000
      5       0.5427      1.00000
      6       1.9513      1.00000
      7       2.7068      0.45294
      8       3.9571     -0.00000
      9       6.0235     -0.00000
     10       6.6105     -0.00000
     11       7.6349     -0.00000
     12       8.7151      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -6.9773      1.00000
      2      -5.5895      1.00000
      3      -3.6201      1.00000
      4      -0.8354      1.00000
      5       0.5427      1.00000
      6       1.9513      1.00000
      7       2.7068      0.45294
      8       3.9571     -0.00000
      9       6.0235     -0.00000
     10       6.6105     -0.00000
     11       7.6349     -0.00000
     12       8.7210      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.9773      1.00000
      2      -5.5895      1.00000
      3      -3.6201      1.00000
      4      -0.8354      1.00000
      5       0.5427      1.00000
      6       1.9513      1.00000
      7       2.7068      0.45294
      8       3.9571     -0.00000
      9       6.0235     -0.00000
     10       6.6105     -0.00000
     11       7.6349     -0.00000
     12       8.7193      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.9773      1.00000
      2      -5.5895      1.00000
      3      -3.6201      1.00000
      4      -0.8354      1.00000
      5       0.5427      1.00000
      6       1.9513      1.00000
      7       2.7068      0.45294
      8       3.9571     -0.00000
      9       6.0235     -0.00000
     10       6.6105     -0.00000
     11       7.6349     -0.00000
     12       8.7151      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.8803      1.00000
      2      -3.4944      1.00000
      3      -2.3759      1.00000
      4      -1.6566      1.00000
      5      -0.9005      1.00000
      6       0.9824      1.00000
      7       1.7146      1.00000
      8       3.9114     -0.00000
      9       4.5087     -0.00000
     10       6.7114     -0.00000
     11       7.1768     -0.00000
     12       8.0441     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8803      1.00000
      2      -3.4944      1.00000
      3      -2.3759      1.00000
      4      -1.6566      1.00000
      5      -0.9005      1.00000
      6       0.9824      1.00000
      7       1.7146      1.00000
      8       3.9114     -0.00000
      9       4.5087     -0.00000
     10       6.7114     -0.00000
     11       7.1768     -0.00000
     12       8.0441     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.8803      1.00000
      2      -3.4944      1.00000
      3      -2.3759      1.00000
      4      -1.6566      1.00000
      5      -0.9005      1.00000
      6       0.9824      1.00000
      7       1.7146      1.00000
      8       3.9114     -0.00000
      9       4.5087     -0.00000
     10       6.7114     -0.00000
     11       7.1768     -0.00000
     12       8.0441     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.8803      1.00000
      2      -3.4944      1.00000
      3      -2.3759      1.00000
      4      -1.6566      1.00000
      5      -0.9005      1.00000
      6       0.9824      1.00000
      7       1.7146      1.00000
      8       3.9114     -0.00000
      9       4.5087     -0.00000
     10       6.7114     -0.00000
     11       7.1768     -0.00000
     12       8.0441     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8803      1.00000
      2      -3.4944      1.00000
      3      -2.3759      1.00000
      4      -1.6566      1.00000
      5      -0.9005      1.00000
      6       0.9824      1.00000
      7       1.7146      1.00000
      8       3.9114     -0.00000
      9       4.5087     -0.00000
     10       6.7114     -0.00000
     11       7.1768     -0.00000
     12       8.0441     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.8803      1.00000
      2      -3.4944      1.00000
      3      -2.3759      1.00000
      4      -1.6566      1.00000
      5      -0.9005      1.00000
      6       0.9824      1.00000
      7       1.7146      1.00000
      8       3.9114     -0.00000
      9       4.5087     -0.00000
     10       6.7114     -0.00000
     11       7.1768     -0.00000
     12       8.0441     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8590      1.00000
      2      -7.4795      1.00000
      3      -5.5105      1.00000
      4      -2.6451      1.00000
      5       0.5732      1.00000
      6       4.2340     -0.00000
      7       5.7392     -0.00000
      8       6.1954     -0.00000
      9       6.8397     -0.00000
     10       7.2103     -0.00000
     11       7.3373     -0.00000
     12       8.7168      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8590      1.00000
      2      -7.4795      1.00000
      3      -5.5105      1.00000
      4      -2.6451      1.00000
      5       0.5732      1.00000
      6       4.2340     -0.00000
      7       5.7392     -0.00000
      8       6.1954     -0.00000
      9       6.8397     -0.00000
     10       7.2103     -0.00000
     11       7.3373     -0.00000
     12       8.7168      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8590      1.00000
      2      -7.4795      1.00000
      3      -5.5105      1.00000
      4      -2.6451      1.00000
      5       0.5732      1.00000
      6       4.2340     -0.00000
      7       5.7392     -0.00000
      8       6.1954     -0.00000
      9       6.8397     -0.00000
     10       7.2103     -0.00000
     11       7.3373     -0.00000
     12       8.7168      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.3963      1.00000
      2      -6.0096      1.00000
      3      -4.0378      1.00000
      4      -1.1915      1.00000
      5       1.7913      1.00000
      6       2.7884      0.15225
      7       4.0579     -0.00000
      8       4.8216     -0.00000
      9       5.6963     -0.00000
     10       5.9525     -0.00000
     11       6.6421     -0.00000
     12       7.7744     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.3963      1.00000
      2      -6.0096      1.00000
      3      -4.0378      1.00000
      4      -1.1915      1.00000
      5       1.7913      1.00000
      6       2.7884      0.15225
      7       4.0579     -0.00000
      8       4.8216     -0.00000
      9       5.6963     -0.00000
     10       5.9525     -0.00000
     11       6.6421     -0.00000
     12       7.7744     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.3963      1.00000
      2      -6.0096      1.00000
      3      -4.0378      1.00000
      4      -1.1915      1.00000
      5       1.7913      1.00000
      6       2.7884      0.15225
      7       4.0579     -0.00000
      8       4.8216     -0.00000
      9       5.6963     -0.00000
     10       5.9525     -0.00000
     11       6.6421     -0.00000
     12       7.7744     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.3963      1.00000
      2      -6.0096      1.00000
      3      -4.0378      1.00000
      4      -1.1915      1.00000
      5       1.7913      1.00000
      6       2.7884      0.15225
      7       4.0579     -0.00000
      8       4.8216     -0.00000
      9       5.6963     -0.00000
     10       5.9525     -0.00000
     11       6.6421     -0.00000
     12       7.7744     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.3963      1.00000
      2      -6.0096      1.00000
      3      -4.0378      1.00000
      4      -1.1915      1.00000
      5       1.7913      1.00000
      6       2.7884      0.15225
      7       4.0579     -0.00000
      8       4.8216     -0.00000
      9       5.6963     -0.00000
     10       5.9525     -0.00000
     11       6.6421     -0.00000
     12       7.7744     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.3963      1.00000
      2      -6.0096      1.00000
      3      -4.0378      1.00000
      4      -1.1915      1.00000
      5       1.7913      1.00000
      6       2.7884      0.15225
      7       4.0579     -0.00000
      8       4.8216     -0.00000
      9       5.6963     -0.00000
     10       5.9525     -0.00000
     11       6.6421     -0.00000
     12       7.7744     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5103      1.00000
      2      -4.1191      1.00000
      3      -2.1709      1.00000
      4      -0.5658      1.00000
      5       0.4064      1.00000
      6       1.3430      1.00000
      7       2.9354     -0.03535
      8       3.7693     -0.00000
      9       4.4812     -0.00000
     10       5.4324     -0.00000
     11       6.2093     -0.00000
     12       7.6366     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5103      1.00000
      2      -4.1191      1.00000
      3      -2.1709      1.00000
      4      -0.5658      1.00000
      5       0.4064      1.00000
      6       1.3429      1.00000
      7       2.9354     -0.03535
      8       3.7693     -0.00000
      9       4.4812     -0.00000
     10       5.4324     -0.00000
     11       6.2093     -0.00000
     12       7.6367     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5103      1.00000
      2      -4.1191      1.00000
      3      -2.1709      1.00000
      4      -0.5658      1.00000
      5       0.4064      1.00000
      6       1.3430      1.00000
      7       2.9354     -0.03535
      8       3.7693     -0.00000
      9       4.4812     -0.00000
     10       5.4324     -0.00000
     11       6.2093     -0.00000
     12       7.6375     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5103      1.00000
      2      -4.1191      1.00000
      3      -2.1709      1.00000
      4      -0.5658      1.00000
      5       0.4064      1.00000
      6       1.3430      1.00000
      7       2.9354     -0.03535
      8       3.7693     -0.00000
      9       4.4812     -0.00000
     10       5.4324     -0.00000
     11       6.2093     -0.00000
     12       7.6374     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5103      1.00000
      2      -4.1191      1.00000
      3      -2.1709      1.00000
      4      -0.5658      1.00000
      5       0.4064      1.00000
      6       1.3430      1.00000
      7       2.9354     -0.03535
      8       3.7693     -0.00000
      9       4.4812     -0.00000
     10       5.4324     -0.00000
     11       6.2093     -0.00000
     12       7.6378     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5103      1.00000
      2      -4.1191      1.00000
      3      -2.1709      1.00000
      4      -0.5658      1.00000
      5       0.4064      1.00000
      6       1.3429      1.00000
      7       2.9354     -0.03535
      8       3.7693     -0.00000
      9       4.4812     -0.00000
     10       5.4324     -0.00000
     11       6.2093     -0.00000
     12       7.6370     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2262      1.00000
      2      -3.1838      1.00000
      3      -1.8705      1.00000
      4      -1.8277      1.00000
      5      -0.2186      1.00000
      6       0.6626      1.00000
      7       2.8829     -0.01739
      8       3.1258     -0.00473
      9       4.3200     -0.00000
     10       5.6376     -0.00000
     11       5.9916     -0.00000
     12       6.4513     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2262      1.00000
      2      -3.1838      1.00000
      3      -1.8705      1.00000
      4      -1.8277      1.00000
      5      -0.2186      1.00000
      6       0.6626      1.00000
      7       2.8829     -0.01739
      8       3.1258     -0.00473
      9       4.3200     -0.00000
     10       5.6376     -0.00000
     11       5.9916     -0.00000
     12       6.4513     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2262      1.00000
      2      -3.1838      1.00000
      3      -1.8705      1.00000
      4      -1.8277      1.00000
      5      -0.2186      1.00000
      6       0.6626      1.00000
      7       2.8829     -0.01739
      8       3.1258     -0.00473
      9       4.3200     -0.00000
     10       5.6376     -0.00000
     11       5.9916     -0.00000
     12       6.4513     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7205      1.00000
      2      -4.3284      1.00000
      3      -2.3695      1.00000
      4       0.3208      1.00000
      5       1.5932      1.00000
      6       1.8870      1.00000
      7       3.0270     -0.02045
      8       3.3142     -0.00005
      9       4.0309     -0.00000
     10       4.7998     -0.00000
     11       5.6275     -0.00000
     12       7.2918     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7205      1.00000
      2      -4.3284      1.00000
      3      -2.3695      1.00000
      4       0.3208      1.00000
      5       1.5932      1.00000
      6       1.8870      1.00000
      7       3.0270     -0.02045
      8       3.3142     -0.00005
      9       4.0309     -0.00000
     10       4.7998     -0.00000
     11       5.6275     -0.00000
     12       7.2918     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7205      1.00000
      2      -4.3284      1.00000
      3      -2.3695      1.00000
      4       0.3208      1.00000
      5       1.5932      1.00000
      6       1.8870      1.00000
      7       3.0270     -0.02045
      8       3.3142     -0.00005
      9       4.0309     -0.00000
     10       4.7998     -0.00000
     11       5.6275     -0.00000
     12       7.2918     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6236      1.00000
      2      -2.2424      1.00000
      3      -1.1317      1.00000
      4      -0.4493      1.00000
      5       0.3196      1.00000
      6       1.2567      1.00000
      7       2.1272      1.00022
      8       2.3004      1.00864
      9       3.5379     -0.00000
     10       4.8072     -0.00000
     11       5.4719     -0.00000
     12       5.7628     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6236      1.00000
      2      -2.2424      1.00000
      3      -1.1317      1.00000
      4      -0.4493      1.00000
      5       0.3196      1.00000
      6       1.2567      1.00000
      7       2.1272      1.00022
      8       2.3004      1.00864
      9       3.5379     -0.00000
     10       4.8072     -0.00000
     11       5.4719     -0.00000
     12       5.7628     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6236      1.00000
      2      -2.2424      1.00000
      3      -1.1317      1.00000
      4      -0.4493      1.00000
      5       0.3196      1.00000
      6       1.2567      1.00000
      7       2.1272      1.00022
      8       2.3004      1.00864
      9       3.5379     -0.00000
     10       4.8072     -0.00000
     11       5.4719     -0.00000
     12       5.7628     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6236      1.00000
      2      -2.2424      1.00000
      3      -1.1317      1.00000
      4      -0.4493      1.00000
      5       0.3196      1.00000
      6       1.2567      1.00000
      7       2.1272      1.00022
      8       2.3004      1.00864
      9       3.5379     -0.00000
     10       4.8072     -0.00000
     11       5.4719     -0.00000
     12       5.7628     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6236      1.00000
      2      -2.2424      1.00000
      3      -1.1317      1.00000
      4      -0.4493      1.00000
      5       0.3196      1.00000
      6       1.2567      1.00000
      7       2.1272      1.00022
      8       2.3004      1.00864
      9       3.5379     -0.00000
     10       4.8072     -0.00000
     11       5.4719     -0.00000
     12       5.7628     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6236      1.00000
      2      -2.2424      1.00000
      3      -1.1317      1.00000
      4      -0.4493      1.00000
      5       0.3196      1.00000
      6       1.2567      1.00000
      7       2.1272      1.00022
      8       2.3004      1.00864
      9       3.5379     -0.00000
     10       4.8072     -0.00000
     11       5.4719     -0.00000
     12       5.7628     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.3872      1.00000
      2      -1.3081      1.00000
      3      -1.3079      1.00000
      4      -0.0494      1.00000
      5      -0.0443      1.00000
      6      -0.0074      1.00000
      7       1.6651      1.00000
      8       1.6679      1.00000
      9       3.1413     -0.00356
     10       4.9051     -0.00000
     11       5.2733     -0.00000
     12       5.2740     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.085  13.803   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.803  23.557   0.000  -0.004   0.000   0.000  -0.011   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.011  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.085  13.803   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.803  23.557   0.000  -0.004   0.000   0.000  -0.011   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.011  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
116.049 -61.982  -0.000  -0.154   0.000   0.000  -0.011  -0.000
-61.982  33.106   0.000   0.073  -0.000  -0.000   0.008   0.000
 -0.000   0.000   2.109  -0.000  -0.000  -0.327   0.000   0.000
 -0.154   0.073  -0.000   1.654   0.000   0.000  -0.254  -0.000
  0.000  -0.000  -0.000   0.000   2.109   0.000  -0.000  -0.327
  0.000  -0.000  -0.327   0.000   0.000   0.051  -0.000  -0.000
 -0.011   0.008   0.000  -0.254  -0.000  -0.000   0.039   0.000
 -0.000   0.000   0.000  -0.000  -0.327  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0014: real time      0.0015
    FORHF :  cpu time    263.0240: real time    264.9101
    FORNL :  cpu time      0.3719: real time      0.3771
    FORCOR:  cpu time      1.8827: real time      1.8935
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.416E-06 -.412E-06 0.156E+03   0.467E-13 0.318E-13 -.155E+03   -.730E-06 0.151E-06 -.111E+01
   -.289E-05 0.484E-05 0.530E+02   -.146E-12 -.896E-13 -.529E+02   0.279E-05 -.462E-05 -.169E+00
   -.129E-05 -.104E-05 -.531E+02   0.146E-12 0.875E-13 0.529E+02   0.172E-05 0.579E-06 0.181E+00
   -.134E-05 0.138E-05 -.156E+03   -.451E-13 -.248E-13 0.155E+03   0.160E-05 -.132E-05 0.110E+01
 -----------------------------------------------------------------------------------------------
   -.426E-05 0.568E-05 0.295E-02   0.721E-15 0.484E-14 0.000E+00   0.538E-05 -.521E-05 -.392E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000      0.027610
      1.42873      0.82488      2.35530        -0.000000      0.000000      0.017207
      2.85746      1.64976      4.64758         0.000000     -0.000000     -0.012230
      0.00000      0.00000      7.00538         0.000000      0.000000     -0.032588
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000000     -0.001290


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.94383945 eV

  energy  without entropy=      -10.94037453  energy(sigma->0) =      -10.94268448
 
 d Force =-0.3031305E-03[-0.407E-03,-0.199E-03]  d Energy =-0.3122117E-03 0.908E-05
 d Force = 0.1880672E+01[ 0.188E+01, 0.188E+01]  d Ewald  = 0.1880672E+01-0.187E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.8649: real time      1.8759


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.727E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   5.7340
 eigenvalue spectrum of G is  5.7340


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0054: real time      0.0640
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0486: real time      0.0489
    POTLOK:  cpu time      1.8670: real time      1.8790
    EDDIAG:  cpu time    320.6582: real time    323.3928
    CHARGE:  cpu time      0.2015: real time      0.2033
 writing wavefunctions
     LOOP+:  cpu time   4465.4380: real time   4502.4808


--------------------------------------- Iteration      9(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6465: real time      0.6521
    SETDIJ:  cpu time      1.2245: real time      1.2299
    TRIAL :  cpu time    320.7967: real time    323.4269
    CORREC:  cpu time      0.0030: real time      0.0031
    CHARGE:  cpu time      0.2008: real time      0.2030
    --------------------------------------------
      LOOP:  cpu time    322.8779: real time    325.5227

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3482390E-02  (-0.2065038E-02)
 number of electron      12.0000000 magnetization      -0.0000127
 augmentation part       -0.0012091 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       281.25977396
  -Hartree energ DENC   =      -512.10464166
  -exchange      EXHF   =        26.50959323
  -V(xc)+E(xc)   XCENC  =       -66.88524051
  PAW double counting   =     81200.66646264   -81119.90220132
  entropy T*S    EENTRO =        -0.00378321
  eigenvalues    EBANDS =       -35.38979906
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94035250 eV

  energy without entropy =      -10.93656929  energy(sigma->0) =      -10.93909143
  exchange ACFDT corr.  =        -0.00481930  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6491
    SETDIJ:  cpu time      1.2219: real time      1.2273
    TRIAL :  cpu time    320.7004: real time    323.3253
    CORREC:  cpu time      0.0030: real time      0.0031
    CHARGE:  cpu time      0.2018: real time      0.2036
    --------------------------------------------
      LOOP:  cpu time    322.7713: real time    325.4089

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1581937E-02  (-0.1334725E-02)
 number of electron      12.0000000 magnetization      -0.0000134
 augmentation part       -0.0011945 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       281.25977396
  -Hartree energ DENC   =      -512.60041485
  -exchange      EXHF   =        26.51344684
  -V(xc)+E(xc)   XCENC  =       -66.88395724
  PAW double counting   =     81209.68031626   -81128.91617828
  entropy T*S    EENTRO =        -0.00381729
  eigenvalues    EBANDS =       -34.90057106
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94193444 eV

  energy without entropy =      -10.93811715  energy(sigma->0) =      -10.94066201
  exchange ACFDT corr.  =        -0.00508853  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6490
    SETDIJ:  cpu time      1.2251: real time      1.2304
    TRIAL :  cpu time    320.5714: real time    323.1856
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2014: real time      0.2032
    --------------------------------------------
      LOOP:  cpu time    322.6448: real time    325.2717

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9789411E-03  (-0.7343991E-03)
 number of electron      12.0000000 magnetization      -0.0000135
 augmentation part       -0.0011760 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       281.25977396
  -Hartree energ DENC   =      -512.94249138
  -exchange      EXHF   =        26.51665864
  -V(xc)+E(xc)   XCENC  =       -66.88288247
  PAW double counting   =     81220.26229993   -81139.49825354
  entropy T*S    EENTRO =        -0.00381974
  eigenvalues    EBANDS =       -34.56363439
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94291338 eV

  energy without entropy =      -10.93909363  energy(sigma->0) =      -10.94164013
  exchange ACFDT corr.  =        -0.00492835  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6438: real time      0.6494
    SETDIJ:  cpu time      1.2242: real time      1.2294
    TRIAL :  cpu time    320.5629: real time    323.2023
    CORREC:  cpu time      0.0030: real time      0.0031
    CHARGE:  cpu time      0.2013: real time      0.2032
    --------------------------------------------
      LOOP:  cpu time    322.6358: real time    325.2878

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5588146E-03  (-0.4184619E-03)
 number of electron      12.0000000 magnetization      -0.0000133
 augmentation part       -0.0011573 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       281.25977396
  -Hartree energ DENC   =      -512.94491874
  -exchange      EXHF   =        26.51766299
  -V(xc)+E(xc)   XCENC  =       -66.88255585
  PAW double counting   =     81226.79441825   -81146.03028074
  entropy T*S    EENTRO =        -0.00380813
  eigenvalues    EBANDS =       -34.56318548
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94347219 eV

  energy without entropy =      -10.93966406  energy(sigma->0) =      -10.94220281
  exchange ACFDT corr.  =        -0.00492470  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6432: real time      0.6489
    SETDIJ:  cpu time      1.2272: real time      1.2326
    TRIAL :  cpu time    320.9231: real time    323.5509
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2017: real time      0.2035
    --------------------------------------------
      LOOP:  cpu time    322.9987: real time    325.6393

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3178831E-03  (-0.2340511E-03)
 number of electron      12.0000000 magnetization      -0.0000131
 augmentation part       -0.0011417 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       281.25977396
  -Hartree energ DENC   =      -512.79228508
  -exchange      EXHF   =        26.51730161
  -V(xc)+E(xc)   XCENC  =       -66.88269262
  PAW double counting   =     81230.98094499   -81150.21667013
  entropy T*S    EENTRO =        -0.00380257
  eigenvalues    EBANDS =       -34.71578782
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94379007 eV

  energy without entropy =      -10.93998751  energy(sigma->0) =      -10.94252255
  exchange ACFDT corr.  =        -0.00490199  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6439: real time      0.6495
    SETDIJ:  cpu time      1.2263: real time      1.2314
    TRIAL :  cpu time    320.2875: real time    322.9024
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2013: real time      0.2031
    --------------------------------------------
      LOOP:  cpu time    322.3626: real time    324.9900

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1810744E-03  (-0.1423205E-03)
 number of electron      12.0000000 magnetization      -0.0000129
 augmentation part       -0.0011304 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       281.25977396
  -Hartree energ DENC   =      -512.70132373
  -exchange      EXHF   =        26.51685954
  -V(xc)+E(xc)   XCENC  =       -66.88285681
  PAW double counting   =     81235.09280383   -81154.32841642
  entropy T*S    EENTRO =        -0.00380729
  eigenvalues    EBANDS =       -34.80644211
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94397115 eV

  energy without entropy =      -10.94016385  energy(sigma->0) =      -10.94270205
  exchange ACFDT corr.  =        -0.00489202  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6443: real time      0.6500
    SETDIJ:  cpu time      1.2227: real time      1.2279
    TRIAL :  cpu time    320.6577: real time    323.2839
    CORREC:  cpu time      0.0030: real time      0.0031
    CHARGE:  cpu time      0.2005: real time      0.2022
    --------------------------------------------
      LOOP:  cpu time    322.7287: real time    325.3676

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1129534E-03  (-0.8340860E-04)
 number of electron      12.0000000 magnetization      -0.0000126
 augmentation part       -0.0011230 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       281.25977396
  -Hartree energ DENC   =      -512.71723424
  -exchange      EXHF   =        26.51679783
  -V(xc)+E(xc)   XCENC  =       -66.88288986
  PAW double counting   =     81239.37134260   -81158.60694084
  entropy T*S    EENTRO =        -0.00381458
  eigenvalues    EBANDS =       -34.79055942
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94408410 eV

  energy without entropy =      -10.94026952  energy(sigma->0) =      -10.94281258
  exchange ACFDT corr.  =        -0.00489898  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6491
    SETDIJ:  cpu time      1.2322: real time      1.2375
    TRIAL :  cpu time    320.7031: real time    323.3296
    CORREC:  cpu time      0.0030: real time      0.0031
    CHARGE:  cpu time      0.2016: real time      0.2033
    --------------------------------------------
      LOOP:  cpu time    322.7842: real time    325.4235

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6384570E-04  (-0.4449086E-04)
 number of electron      12.0000000 magnetization      -0.0000123
 augmentation part       -0.0011178 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       281.25977396
  -Hartree energ DENC   =      -512.76393598
  -exchange      EXHF   =        26.51690928
  -V(xc)+E(xc)   XCENC  =       -66.88286219
  PAW double counting   =     81242.36979055   -81161.60535456
  entropy T*S    EENTRO =        -0.00381816
  eigenvalues    EBANDS =       -34.74408759
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94414795 eV

  energy without entropy =      -10.94032979  energy(sigma->0) =      -10.94287523
  exchange ACFDT corr.  =        -0.00491070  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   9)  ---------------------------------------


    POTLOK:  cpu time      0.6444: real time      0.6501
    SETDIJ:  cpu time      1.2326: real time      1.2380
    TRIAL :  cpu time    320.6303: real time    323.2441
    CORREC:  cpu time      0.0030: real time      0.0031
    CHARGE:  cpu time      0.2013: real time      0.2030
    --------------------------------------------
      LOOP:  cpu time    322.7122: real time    325.3389

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3725961E-04  (-0.3283601E-04)
 number of electron      12.0000000 magnetization      -0.0000120
 augmentation part       -0.0011137 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       281.25977396
  -Hartree energ DENC   =      -512.77800219
  -exchange      EXHF   =        26.51695356
  -V(xc)+E(xc)   XCENC  =       -66.88285609
  PAW double counting   =     81244.12857137   -81163.36415666
  entropy T*S    EENTRO =        -0.00381821
  eigenvalues    EBANDS =       -34.73008415
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94418521 eV

  energy without entropy =      -10.94036700  energy(sigma->0) =      -10.94291247
  exchange ACFDT corr.  =        -0.00491686  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  10)  ---------------------------------------


    POTLOK:  cpu time      0.6445: real time      0.6502
    SETDIJ:  cpu time      1.2324: real time      1.2377
    TRIAL :  cpu time    320.3336: real time    322.9571
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2016: real time      0.2033
    --------------------------------------------
      LOOP:  cpu time    322.4156: real time    325.0519

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2803151E-04  (-0.2101276E-04)
 number of electron      12.0000000 magnetization      -0.0000116
 augmentation part       -0.0011099 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       281.25977396
  -Hartree energ DENC   =      -512.75968040
  -exchange      EXHF   =        26.51690794
  -V(xc)+E(xc)   XCENC  =       -66.88287939
  PAW double counting   =     81245.28653802   -81164.52211965
  entropy T*S    EENTRO =        -0.00381789
  eigenvalues    EBANDS =       -34.74836865
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94421324 eV

  energy without entropy =      -10.94039535  energy(sigma->0) =      -10.94294061
  exchange ACFDT corr.  =        -0.00491740  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  11)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6492
    SETDIJ:  cpu time      1.2338: real time      1.2392
    TRIAL :  cpu time    321.0564: real time    323.7181
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2014: real time      0.2032
    --------------------------------------------
      LOOP:  cpu time    323.1387: real time    325.8132

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1758554E-04  (-0.1267649E-04)
 number of electron      12.0000000 magnetization      -0.0000112
 augmentation part       -0.0011060 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       281.25977396
  -Hartree energ DENC   =      -512.74105553
  -exchange      EXHF   =        26.51688942
  -V(xc)+E(xc)   XCENC  =       -66.88289213
  PAW double counting   =     81247.00396728   -81166.23956186
  entropy T*S    EENTRO =        -0.00381903
  eigenvalues    EBANDS =       -34.76696722
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94423082 eV

  energy without entropy =      -10.94041180  energy(sigma->0) =      -10.94295781
  exchange ACFDT corr.  =        -0.00491740  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  12)  ---------------------------------------


    POTLOK:  cpu time      0.6446: real time      0.6503
    SETDIJ:  cpu time      1.2269: real time      1.2333
    TRIAL :  cpu time    320.4024: real time    323.0575
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2014: real time      0.2031
    --------------------------------------------
      LOOP:  cpu time    322.4788: real time    325.1477

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1085835E-04  (-0.8122064E-05)
 number of electron      12.0000000 magnetization      -0.0000109
 augmentation part       -0.0011018 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       281.25977396
  -Hartree energ DENC   =      -512.74041141
  -exchange      EXHF   =        26.51695991
  -V(xc)+E(xc)   XCENC  =       -66.88287257
  PAW double counting   =     81249.94439561   -81169.17996494
  entropy T*S    EENTRO =        -0.00382108
  eigenvalues    EBANDS =       -34.76773636
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94424168 eV

  energy without entropy =      -10.94042060  energy(sigma->0) =      -10.94296799
  exchange ACFDT corr.  =        -0.00491986  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(  13)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6494
    SETDIJ:  cpu time      1.2277: real time      1.2334
    TRIAL :  cpu time    320.6129: real time    323.2657
    CORREC:  cpu time      0.0031: real time      0.0031
    EDDIAG:  cpu time    320.8967: real time    323.6170
    CHARGE:  cpu time      0.2007: real time      0.2024
    --------------------------------------------
      LOOP:  cpu time    643.5854: real time    648.9718

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6944581E-05  (-0.5051270E-05)
 number of electron      12.0000000 magnetization      -0.0000105
 augmentation part       -0.0010977 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       281.25977396
  -Hartree energ DENC   =      -512.75184922
  -exchange      EXHF   =        26.51715567
  -V(xc)+E(xc)   XCENC  =       -66.88283605
  PAW double counting   =     81254.27889796   -81173.51446253
  entropy T*S    EENTRO =        -0.00382274
  eigenvalues    EBANDS =       -34.75645810
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94424863 eV

  energy without entropy =      -10.94042589  energy(sigma->0) =      -10.94297438
  exchange ACFDT corr.  =        -0.00492396  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9304


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4533       2 -70.3632       3 -70.3598       4 -70.4501
 
 
 
 E-fermi :   2.6989     XC(G=0):  -4.7753     alpha+bet : -8.1680

 Fermi energy:         2.6988784518

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3744      1.00000
      2      -9.9971      1.00000
      3      -8.0380      1.00000
      4      -5.1901      1.00000
      5      -1.9041      1.00000
      6       2.1008      1.00009
      7       4.5162     -0.00000
      8       6.5240     -0.00000
      9       6.7181     -0.00000
     10      10.8561      0.00000
     11      10.8583      0.00000
     12      15.5193      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1663      1.00000
      2      -9.7881      1.00000
      3      -7.8277      1.00000
      4      -4.9754      1.00000
      5      -1.6940      1.00000
      6       2.3073      1.00881
      7       4.6938     -0.00000
      8       6.6971     -0.00000
      9       6.8873     -0.00000
     10      10.9694      0.00000
     11      11.0099      0.00000
     12      12.6111      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1663      1.00000
      2      -9.7881      1.00000
      3      -7.8277      1.00000
      4      -4.9754      1.00000
      5      -1.6940      1.00000
      6       2.3073      1.00881
      7       4.6938     -0.00000
      8       6.6971     -0.00000
      9       6.8873     -0.00000
     10      10.9694      0.00000
     11      11.0099      0.00000
     12      12.6111      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1663      1.00000
      2      -9.7881      1.00000
      3      -7.8277      1.00000
      4      -4.9754      1.00000
      5      -1.6940      1.00000
      6       2.3073      1.00881
      7       4.6938     -0.00000
      8       6.6971     -0.00000
      9       6.8873     -0.00000
     10      10.9694      0.00000
     11      11.0099      0.00000
     12      12.6111      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5417      1.00000
      2      -9.1609      1.00000
      3      -7.1968      1.00000
      4      -4.3329      1.00000
      5      -1.0662      1.00000
      6       2.9024     -0.02591
      7       5.2151     -0.00000
      8       7.1851     -0.00000
      9       7.3599     -0.00000
     10       9.1033      0.00000
     11      10.0825      0.00000
     12      11.5103      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5417      1.00000
      2      -9.1609      1.00000
      3      -7.1968      1.00000
      4      -4.3329      1.00000
      5      -1.0662      1.00000
      6       2.9024     -0.02591
      7       5.2151     -0.00000
      8       7.1851     -0.00000
      9       7.3599     -0.00000
     10       9.1033      0.00000
     11      10.0825      0.00000
     12      11.5095      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5417      1.00000
      2      -9.1609      1.00000
      3      -7.1968      1.00000
      4      -4.3329      1.00000
      5      -1.0662      1.00000
      6       2.9024     -0.02591
      7       5.2151     -0.00000
      8       7.1851     -0.00000
      9       7.3599     -0.00000
     10       9.1033      0.00000
     11      10.0825      0.00000
     12      11.5095      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5000      1.00000
      2      -8.1143      1.00000
      3      -6.1445      1.00000
      4      -3.2673      1.00000
      5      -0.0335      1.00000
      6       3.7626     -0.00000
      7       5.3901     -0.00000
      8       6.2461     -0.00000
      9       6.7561     -0.00000
     10       8.0968     -0.00000
     11       8.2388      0.00000
     12       8.6154      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5000      1.00000
      2      -8.1143      1.00000
      3      -6.1445      1.00000
      4      -3.2673      1.00000
      5      -0.0335      1.00000
      6       3.7626     -0.00000
      7       5.3901     -0.00000
      8       6.2461     -0.00000
      9       6.7561     -0.00000
     10       8.0968     -0.00000
     11       8.2388      0.00000
     12       8.6154      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5000      1.00000
      2      -8.1143      1.00000
      3      -6.1445      1.00000
      4      -3.2673      1.00000
      5      -0.0335      1.00000
      6       3.7626     -0.00000
      7       5.3901     -0.00000
      8       6.2461     -0.00000
      9       6.7561     -0.00000
     10       8.0968     -0.00000
     11       8.2388      0.00000
     12       8.6154      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0391      1.00000
      2      -6.6462      1.00000
      3      -4.6714      1.00000
      4      -1.8012      1.00000
      5       1.2072      1.00000
      6       2.1868      1.00088
      7       3.4812     -0.00000
      8       5.2274     -0.00000
      9       5.4075     -0.00000
     10       7.3789     -0.00000
     11       7.8846     -0.00000
     12      10.3772      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0391      1.00000
      2      -6.6462      1.00000
      3      -4.6714      1.00000
      4      -1.8012      1.00000
      5       1.2072      1.00000
      6       2.1868      1.00088
      7       3.4812     -0.00000
      8       5.2274     -0.00000
      9       5.4075     -0.00000
     10       7.3789     -0.00000
     11       7.8846     -0.00000
     12      10.3813      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0391      1.00000
      2      -6.6462      1.00000
      3      -4.6714      1.00000
      4      -1.8012      1.00000
      5       1.2072      1.00000
      6       2.1868      1.00088
      7       3.4812     -0.00000
      8       5.2274     -0.00000
      9       5.4075     -0.00000
     10       7.3789     -0.00000
     11       7.8846     -0.00000
     12      10.3869      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1552      1.00000
      2      -4.7561      1.00000
      3      -2.7977      1.00000
      4      -1.1975      1.00000
      5      -0.1910      1.00000
      6       0.7457      1.00000
      7       2.3834      1.02404
      8       3.3865     -0.00001
      9       5.0955     -0.00000
     10       6.9054     -0.00000
     11       7.8890     -0.00000
     12       9.8868      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1552      1.00000
      2      -4.7561      1.00000
      3      -2.7977      1.00000
      4      -1.1975      1.00000
      5      -0.1910      1.00000
      6       0.7457      1.00000
      7       2.3834      1.02404
      8       3.3865     -0.00001
      9       5.0955     -0.00000
     10       6.9054     -0.00000
     11       7.8890     -0.00000
     12       9.8796      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1552      1.00000
      2      -4.7561      1.00000
      3      -2.7977      1.00000
      4      -1.1975      1.00000
      5      -0.1910      1.00000
      6       0.7457      1.00000
      7       2.3834      1.02404
      8       3.3865     -0.00001
      9       5.0955     -0.00000
     10       6.9054     -0.00000
     11       7.8890     -0.00000
     12       9.8608      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8677      1.00000
      2      -3.8319      1.00000
      3      -2.5099      1.00000
      4      -2.4491      1.00000
      5      -0.8224      1.00000
      6       0.0392      1.00000
      7       2.4003      1.02788
      8       2.7641      0.24376
      9       5.2714     -0.00000
     10       5.7136     -0.00000
     11       8.5085      0.00000
     12       9.3883      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8677      1.00000
      2      -3.8319      1.00000
      3      -2.5099      1.00000
      4      -2.4491      1.00000
      5      -0.8224      1.00000
      6       0.0392      1.00000
      7       2.4003      1.02788
      8       2.7641      0.24376
      9       5.2714     -0.00000
     10       5.7136     -0.00000
     11       8.5085      0.00000
     12       9.5134      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8677      1.00000
      2      -3.8319      1.00000
      3      -2.5099      1.00000
      4      -2.4491      1.00000
      5      -0.8224      1.00000
      6       0.0392      1.00000
      7       2.4003      1.02788
      8       2.7641      0.24377
      9       5.2714     -0.00000
     10       5.7136     -0.00000
     11       8.5085      0.00000
     12       9.0755      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7499      1.00000
      2      -9.3700      1.00000
      3      -7.4071      1.00000
      4      -4.5468      1.00000
      5      -1.2750      1.00000
      6       2.7084      0.46872
      7       5.0443     -0.00000
      8       7.0355     -0.00000
      9       7.2137     -0.00000
     10      10.7262      0.00000
     11      10.8142      0.00000
     12      11.4067      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7499      1.00000
      2      -9.3700      1.00000
      3      -7.4071      1.00000
      4      -4.5468      1.00000
      5      -1.2750      1.00000
      6       2.7084      0.46872
      7       5.0443     -0.00000
      8       7.0355     -0.00000
      9       7.2137     -0.00000
     10      10.7262      0.00000
     11      10.8143      0.00000
     12      11.4082      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7499      1.00000
      2      -9.3700      1.00000
      3      -7.4071      1.00000
      4      -4.5468      1.00000
      5      -1.2750      1.00000
      6       2.7084      0.46872
      7       5.0443     -0.00000
      8       7.0355     -0.00000
      9       7.2137     -0.00000
     10      10.7262      0.00000
     11      10.8142      0.00000
     12      11.4070      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9169      1.00000
      2      -8.5331      1.00000
      3      -6.5655      1.00000
      4      -3.6925      1.00000
      5      -0.4431      1.00000
      6       3.4607     -0.00000
      7       5.6998     -0.00000
      8       7.1612     -0.00000
      9       7.7363     -0.00000
     10       8.1542     -0.00000
     11       8.5593      0.00000
     12       9.5661      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9169      1.00000
      2      -8.5331      1.00000
      3      -6.5655      1.00000
      4      -3.6925      1.00000
      5      -0.4431      1.00000
      6       3.4607     -0.00000
      7       5.6998     -0.00000
      8       7.1612     -0.00000
      9       7.7363     -0.00000
     10       8.1542     -0.00000
     11       8.5593      0.00000
     12       9.5670      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9169      1.00000
      2      -8.5331      1.00000
      3      -6.5655      1.00000
      4      -3.6925      1.00000
      5      -0.4431      1.00000
      6       3.4607     -0.00000
      7       5.6998     -0.00000
      8       7.1612     -0.00000
      9       7.7363     -0.00000
     10       8.1542     -0.00000
     11       8.5593      0.00000
     12       9.5648      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9169      1.00000
      2      -8.5331      1.00000
      3      -6.5655      1.00000
      4      -3.6925      1.00000
      5      -0.4431      1.00000
      6       3.4607     -0.00000
      7       5.6998     -0.00000
      8       7.1612     -0.00000
      9       7.7363     -0.00000
     10       8.1542     -0.00000
     11       8.5593      0.00000
     12       9.5664      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9169      1.00000
      2      -8.5331      1.00000
      3      -6.5655      1.00000
      4      -3.6925      1.00000
      5      -0.4431      1.00000
      6       3.4607     -0.00000
      7       5.6998     -0.00000
      8       7.1612     -0.00000
      9       7.7363     -0.00000
     10       8.1542     -0.00000
     11       8.5593      0.00000
     12       9.5660      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9169      1.00000
      2      -8.5331      1.00000
      3      -6.5655      1.00000
      4      -3.6925      1.00000
      5      -0.4431      1.00000
      6       3.4607     -0.00000
      7       5.6998     -0.00000
      8       7.1612     -0.00000
      9       7.7363     -0.00000
     10       8.1542     -0.00000
     11       8.5593      0.00000
     12       9.5786      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6657      1.00000
      2      -7.2757      1.00000
      3      -5.3023      1.00000
      4      -2.4220      1.00000
      5       0.7662      1.00000
      6       3.6437     -0.00000
      7       4.7391     -0.00000
      8       5.3591     -0.00000
      9       6.7170     -0.00000
     10       7.0885     -0.00000
     11       8.2132      0.00000
     12       8.9781      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6657      1.00000
      2      -7.2757      1.00000
      3      -5.3023      1.00000
      4      -2.4220      1.00000
      5       0.7662      1.00000
      6       3.6437     -0.00000
      7       4.7391     -0.00000
      8       5.3591     -0.00000
      9       6.7170     -0.00000
     10       7.0885     -0.00000
     11       8.2132      0.00000
     12       8.9782      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6657      1.00000
      2      -7.2757      1.00000
      3      -5.3023      1.00000
      4      -2.4220      1.00000
      5       0.7662      1.00000
      6       3.6437     -0.00000
      7       4.7391     -0.00000
      8       5.3591     -0.00000
      9       6.7170     -0.00000
     10       7.0885     -0.00000
     11       8.2132      0.00000
     12       8.9781      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6657      1.00000
      2      -7.2757      1.00000
      3      -5.3023      1.00000
      4      -2.4220      1.00000
      5       0.7662      1.00000
      6       3.6437     -0.00000
      7       4.7391     -0.00000
      8       5.3591     -0.00000
      9       6.7170     -0.00000
     10       7.0885     -0.00000
     11       8.2132      0.00000
     12       8.9781      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6657      1.00000
      2      -7.2757      1.00000
      3      -5.3023      1.00000
      4      -2.4220      1.00000
      5       0.7662      1.00000
      6       3.6437     -0.00000
      7       4.7391     -0.00000
      8       5.3591     -0.00000
      9       6.7170     -0.00000
     10       7.0885     -0.00000
     11       8.2132      0.00000
     12       8.9781      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6657      1.00000
      2      -7.2757      1.00000
      3      -5.3023      1.00000
      4      -2.4220      1.00000
      5       0.7662      1.00000
      6       3.6437     -0.00000
      7       4.7391     -0.00000
      8       5.3591     -0.00000
      9       6.7170     -0.00000
     10       7.0885     -0.00000
     11       8.2132      0.00000
     12       8.9781      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -6.9934      1.00000
      2      -5.5958      1.00000
      3      -3.6230      1.00000
      4      -0.8246      1.00000
      5       0.5272      1.00000
      6       1.9460      1.00000
      7       2.7087      0.45923
      8       3.9540     -0.00000
      9       6.0369     -0.00000
     10       6.6239     -0.00000
     11       7.6263     -0.00000
     12       8.7949      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.9934      1.00000
      2      -5.5957      1.00000
      3      -3.6230      1.00000
      4      -0.8246      1.00000
      5       0.5272      1.00000
      6       1.9460      1.00000
      7       2.7087      0.45923
      8       3.9540     -0.00000
      9       6.0369     -0.00000
     10       6.6239     -0.00000
     11       7.6263     -0.00000
     12       8.7967      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.9934      1.00000
      2      -5.5958      1.00000
      3      -3.6230      1.00000
      4      -0.8246      1.00000
      5       0.5272      1.00000
      6       1.9460      1.00000
      7       2.7087      0.45923
      8       3.9540     -0.00000
      9       6.0369     -0.00000
     10       6.6239     -0.00000
     11       7.6263     -0.00000
     12       8.7969      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -6.9934      1.00000
      2      -5.5958      1.00000
      3      -3.6230      1.00000
      4      -0.8246      1.00000
      5       0.5272      1.00000
      6       1.9460      1.00000
      7       2.7087      0.45923
      8       3.9540     -0.00000
      9       6.0369     -0.00000
     10       6.6239     -0.00000
     11       7.6263     -0.00000
     12       8.7971      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.9934      1.00000
      2      -5.5958      1.00000
      3      -3.6230      1.00000
      4      -0.8246      1.00000
      5       0.5272      1.00000
      6       1.9460      1.00000
      7       2.7087      0.45923
      8       3.9540     -0.00000
      9       6.0369     -0.00000
     10       6.6239     -0.00000
     11       7.6263     -0.00000
     12       8.7968      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.9934      1.00000
      2      -5.5957      1.00000
      3      -3.6230      1.00000
      4      -0.8246      1.00000
      5       0.5272      1.00000
      6       1.9460      1.00000
      7       2.7087      0.45923
      8       3.9540     -0.00000
      9       6.0369     -0.00000
     10       6.6239     -0.00000
     11       7.6263     -0.00000
     12       8.7972      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.8972      1.00000
      2      -3.5011      1.00000
      3      -2.3935      1.00000
      4      -1.6612      1.00000
      5      -0.9056      1.00000
      6       0.9821      1.00000
      7       1.7242      1.00000
      8       3.9235     -0.00000
      9       4.5127     -0.00000
     10       6.7129     -0.00000
     11       7.1700     -0.00000
     12       8.0526     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8972      1.00000
      2      -3.5011      1.00000
      3      -2.3935      1.00000
      4      -1.6612      1.00000
      5      -0.9056      1.00000
      6       0.9821      1.00000
      7       1.7242      1.00000
      8       3.9235     -0.00000
      9       4.5127     -0.00000
     10       6.7129     -0.00000
     11       7.1700     -0.00000
     12       8.0526     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.8972      1.00000
      2      -3.5011      1.00000
      3      -2.3935      1.00000
      4      -1.6612      1.00000
      5      -0.9056      1.00000
      6       0.9821      1.00000
      7       1.7242      1.00000
      8       3.9235     -0.00000
      9       4.5127     -0.00000
     10       6.7129     -0.00000
     11       7.1700     -0.00000
     12       8.0526     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.8972      1.00000
      2      -3.5011      1.00000
      3      -2.3935      1.00000
      4      -1.6612      1.00000
      5      -0.9056      1.00000
      6       0.9821      1.00000
      7       1.7242      1.00000
      8       3.9235     -0.00000
      9       4.5127     -0.00000
     10       6.7129     -0.00000
     11       7.1700     -0.00000
     12       8.0526     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8972      1.00000
      2      -3.5011      1.00000
      3      -2.3935      1.00000
      4      -1.6612      1.00000
      5      -0.9056      1.00000
      6       0.9821      1.00000
      7       1.7242      1.00000
      8       3.9235     -0.00000
      9       4.5127     -0.00000
     10       6.7129     -0.00000
     11       7.1700     -0.00000
     12       8.0526     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.8972      1.00000
      2      -3.5011      1.00000
      3      -2.3935      1.00000
      4      -1.6612      1.00000
      5      -0.9056      1.00000
      6       0.9821      1.00000
      7       1.7242      1.00000
      8       3.9235     -0.00000
      9       4.5127     -0.00000
     10       6.7129     -0.00000
     11       7.1700     -0.00000
     12       8.0526     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8744      1.00000
      2      -7.4854      1.00000
      3      -5.5128      1.00000
      4      -2.6315      1.00000
      5       0.5777      1.00000
      6       4.2487     -0.00000
      7       5.7275     -0.00000
      8       6.1829     -0.00000
      9       6.8408     -0.00000
     10       7.2040     -0.00000
     11       7.3334     -0.00000
     12       8.7144      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8744      1.00000
      2      -7.4854      1.00000
      3      -5.5128      1.00000
      4      -2.6315      1.00000
      5       0.5777      1.00000
      6       4.2487     -0.00000
      7       5.7275     -0.00000
      8       6.1829     -0.00000
      9       6.8408     -0.00000
     10       7.2040     -0.00000
     11       7.3334     -0.00000
     12       8.7144      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8744      1.00000
      2      -7.4854      1.00000
      3      -5.5128      1.00000
      4      -2.6315      1.00000
      5       0.5777      1.00000
      6       4.2487     -0.00000
      7       5.7275     -0.00000
      8       6.1829     -0.00000
      9       6.8408     -0.00000
     10       7.2040     -0.00000
     11       7.3334     -0.00000
     12       8.7144      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4122      1.00000
      2      -6.0158      1.00000
      3      -4.0405      1.00000
      4      -1.1788      1.00000
      5       1.7906      1.00000
      6       2.7748      0.20297
      7       4.0517     -0.00000
      8       4.8091     -0.00000
      9       5.6915     -0.00000
     10       5.9602     -0.00000
     11       6.6461     -0.00000
     12       7.7781     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4122      1.00000
      2      -6.0158      1.00000
      3      -4.0405      1.00000
      4      -1.1788      1.00000
      5       1.7906      1.00000
      6       2.7748      0.20297
      7       4.0517     -0.00000
      8       4.8090     -0.00000
      9       5.6915     -0.00000
     10       5.9602     -0.00000
     11       6.6461     -0.00000
     12       7.7781     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4122      1.00000
      2      -6.0158      1.00000
      3      -4.0405      1.00000
      4      -1.1788      1.00000
      5       1.7906      1.00000
      6       2.7748      0.20297
      7       4.0517     -0.00000
      8       4.8090     -0.00000
      9       5.6915     -0.00000
     10       5.9602     -0.00000
     11       6.6461     -0.00000
     12       7.7781     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4122      1.00000
      2      -6.0158      1.00000
      3      -4.0405      1.00000
      4      -1.1788      1.00000
      5       1.7906      1.00000
      6       2.7748      0.20297
      7       4.0517     -0.00000
      8       4.8090     -0.00000
      9       5.6915     -0.00000
     10       5.9602     -0.00000
     11       6.6461     -0.00000
     12       7.7781     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4122      1.00000
      2      -6.0158      1.00000
      3      -4.0405      1.00000
      4      -1.1788      1.00000
      5       1.7906      1.00000
      6       2.7748      0.20297
      7       4.0517     -0.00000
      8       4.8091     -0.00000
      9       5.6915     -0.00000
     10       5.9602     -0.00000
     11       6.6461     -0.00000
     12       7.7781     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4122      1.00000
      2      -6.0158      1.00000
      3      -4.0405      1.00000
      4      -1.1788      1.00000
      5       1.7906      1.00000
      6       2.7748      0.20297
      7       4.0517     -0.00000
      8       4.8090     -0.00000
      9       5.6915     -0.00000
     10       5.9602     -0.00000
     11       6.6461     -0.00000
     12       7.7781     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5268      1.00000
      2      -4.1256      1.00000
      3      -2.1742      1.00000
      4      -0.5823      1.00000
      5       0.4091      1.00000
      6       1.3439      1.00000
      7       2.9326     -0.03489
      8       3.7669     -0.00000
      9       4.4726     -0.00000
     10       5.4344     -0.00000
     11       6.2122     -0.00000
     12       7.6366     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5268      1.00000
      2      -4.1256      1.00000
      3      -2.1742      1.00000
      4      -0.5823      1.00000
      5       0.4091      1.00000
      6       1.3439      1.00000
      7       2.9326     -0.03489
      8       3.7669     -0.00000
      9       4.4726     -0.00000
     10       5.4344     -0.00000
     11       6.2122     -0.00000
     12       7.6362     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5268      1.00000
      2      -4.1256      1.00000
      3      -2.1742      1.00000
      4      -0.5823      1.00000
      5       0.4091      1.00000
      6       1.3439      1.00000
      7       2.9326     -0.03489
      8       3.7669     -0.00000
      9       4.4726     -0.00000
     10       5.4344     -0.00000
     11       6.2122     -0.00000
     12       7.6355     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5268      1.00000
      2      -4.1256      1.00000
      3      -2.1742      1.00000
      4      -0.5823      1.00000
      5       0.4091      1.00000
      6       1.3439      1.00000
      7       2.9326     -0.03489
      8       3.7669     -0.00000
      9       4.4726     -0.00000
     10       5.4344     -0.00000
     11       6.2122     -0.00000
     12       7.6355     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5268      1.00000
      2      -4.1256      1.00000
      3      -2.1742      1.00000
      4      -0.5823      1.00000
      5       0.4091      1.00000
      6       1.3439      1.00000
      7       2.9326     -0.03489
      8       3.7669     -0.00000
      9       4.4726     -0.00000
     10       5.4344     -0.00000
     11       6.2122     -0.00000
     12       7.6360     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5268      1.00000
      2      -4.1256      1.00000
      3      -2.1742      1.00000
      4      -0.5823      1.00000
      5       0.4091      1.00000
      6       1.3439      1.00000
      7       2.9326     -0.03489
      8       3.7669     -0.00000
      9       4.4726     -0.00000
     10       5.4344     -0.00000
     11       6.2122     -0.00000
     12       7.6354     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2432      1.00000
      2      -3.2016      1.00000
      3      -1.8774      1.00000
      4      -1.8348      1.00000
      5      -0.2223      1.00000
      6       0.6604      1.00000
      7       2.8924     -0.02117
      8       3.1326     -0.00453
      9       4.3122     -0.00000
     10       5.6340     -0.00000
     11       5.9929     -0.00000
     12       6.4571     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2432      1.00000
      2      -3.2016      1.00000
      3      -1.8774      1.00000
      4      -1.8348      1.00000
      5      -0.2223      1.00000
      6       0.6604      1.00000
      7       2.8924     -0.02117
      8       3.1326     -0.00453
      9       4.3122     -0.00000
     10       5.6340     -0.00000
     11       5.9929     -0.00000
     12       6.4571     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2432      1.00000
      2      -3.2016      1.00000
      3      -1.8774      1.00000
      4      -1.8348      1.00000
      5      -0.2223      1.00000
      6       0.6604      1.00000
      7       2.8924     -0.02117
      8       3.1326     -0.00453
      9       4.3122     -0.00000
     10       5.6340     -0.00000
     11       5.9929     -0.00000
     12       6.4571     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7369      1.00000
      2      -4.3349      1.00000
      3      -2.3727      1.00000
      4       0.3298      1.00000
      5       1.5775      1.00000
      6       1.8710      1.00000
      7       3.0205     -0.02280
      8       3.3082     -0.00007
      9       4.0331     -0.00000
     10       4.7967     -0.00000
     11       5.6258     -0.00000
     12       7.3082     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7369      1.00000
      2      -4.3349      1.00000
      3      -2.3727      1.00000
      4       0.3298      1.00000
      5       1.5775      1.00000
      6       1.8710      1.00000
      7       3.0205     -0.02280
      8       3.3082     -0.00007
      9       4.0331     -0.00000
     10       4.7967     -0.00000
     11       5.6258     -0.00000
     12       7.3082     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7369      1.00000
      2      -4.3349      1.00000
      3      -2.3727      1.00000
      4       0.3298      1.00000
      5       1.5775      1.00000
      6       1.8710      1.00000
      7       3.0205     -0.02280
      8       3.3082     -0.00007
      9       4.0331     -0.00000
     10       4.7967     -0.00000
     11       5.6258     -0.00000
     12       7.3082     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6407      1.00000
      2      -2.2493      1.00000
      3      -1.1492      1.00000
      4      -0.4544      1.00000
      5       0.3144      1.00000
      6       1.2405      1.00000
      7       2.1259      1.00019
      8       2.2984      1.00786
      9       3.5430     -0.00000
     10       4.8074     -0.00000
     11       5.4822     -0.00000
     12       5.7669     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6407      1.00000
      2      -2.2493      1.00000
      3      -1.1492      1.00000
      4      -0.4544      1.00000
      5       0.3144      1.00000
      6       1.2405      1.00000
      7       2.1259      1.00019
      8       2.2984      1.00786
      9       3.5430     -0.00000
     10       4.8074     -0.00000
     11       5.4822     -0.00000
     12       5.7669     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6407      1.00000
      2      -2.2493      1.00000
      3      -1.1492      1.00000
      4      -0.4544      1.00000
      5       0.3144      1.00000
      6       1.2405      1.00000
      7       2.1259      1.00019
      8       2.2984      1.00786
      9       3.5430     -0.00000
     10       4.8074     -0.00000
     11       5.4822     -0.00000
     12       5.7669     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6407      1.00000
      2      -2.2493      1.00000
      3      -1.1492      1.00000
      4      -0.4544      1.00000
      5       0.3144      1.00000
      6       1.2405      1.00000
      7       2.1259      1.00019
      8       2.2984      1.00786
      9       3.5430     -0.00000
     10       4.8074     -0.00000
     11       5.4822     -0.00000
     12       5.7669     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6407      1.00000
      2      -2.2493      1.00000
      3      -1.1492      1.00000
      4      -0.4544      1.00000
      5       0.3144      1.00000
      6       1.2405      1.00000
      7       2.1259      1.00019
      8       2.2984      1.00786
      9       3.5430     -0.00000
     10       4.8074     -0.00000
     11       5.4822     -0.00000
     12       5.7669     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6407      1.00000
      2      -2.2493      1.00000
      3      -1.1492      1.00000
      4      -0.4544      1.00000
      5       0.3144      1.00000
      6       1.2405      1.00000
      7       2.1259      1.00019
      8       2.2984      1.00786
      9       3.5430     -0.00000
     10       4.8074     -0.00000
     11       5.4822     -0.00000
     12       5.7669     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4038      1.00000
      2      -1.3260      1.00000
      3      -1.3259      1.00000
      4      -0.0579      1.00000
      5      -0.0511      1.00000
      6      -0.0139      1.00000
      7       1.6626      1.00000
      8       1.6639      1.00000
      9       3.1402     -0.00390
     10       4.9144     -0.00000
     11       5.2858     -0.00000
     12       5.2911     -0.00000
 Fermi energy:         2.6988784518

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3745      1.00000
      2      -9.9971      1.00000
      3      -8.0380      1.00000
      4      -5.1901      1.00000
      5      -1.9041      1.00000
      6       2.1008      1.00009
      7       4.5162     -0.00000
      8       6.5240     -0.00000
      9       6.7181     -0.00000
     10      10.8560      0.00000
     11      10.8582      0.00000
     12      15.5172      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1663      1.00000
      2      -9.7881      1.00000
      3      -7.8277      1.00000
      4      -4.9754      1.00000
      5      -1.6940      1.00000
      6       2.3073      1.00881
      7       4.6938     -0.00000
      8       6.6971     -0.00000
      9       6.8873     -0.00000
     10      10.9694      0.00000
     11      11.0099      0.00000
     12      12.6111      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1663      1.00000
      2      -9.7881      1.00000
      3      -7.8277      1.00000
      4      -4.9754      1.00000
      5      -1.6940      1.00000
      6       2.3073      1.00881
      7       4.6938     -0.00000
      8       6.6971     -0.00000
      9       6.8873     -0.00000
     10      10.9694      0.00000
     11      11.0099      0.00000
     12      12.6111      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1663      1.00000
      2      -9.7881      1.00000
      3      -7.8277      1.00000
      4      -4.9754      1.00000
      5      -1.6940      1.00000
      6       2.3073      1.00881
      7       4.6938     -0.00000
      8       6.6971     -0.00000
      9       6.8873     -0.00000
     10      10.9694      0.00000
     11      11.0099      0.00000
     12      12.6111      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5417      1.00000
      2      -9.1609      1.00000
      3      -7.1968      1.00000
      4      -4.3329      1.00000
      5      -1.0662      1.00000
      6       2.9024     -0.02590
      7       5.2151     -0.00000
      8       7.1851     -0.00000
      9       7.3599     -0.00000
     10       9.1033      0.00000
     11      10.0825      0.00000
     12      11.5093      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5417      1.00000
      2      -9.1609      1.00000
      3      -7.1968      1.00000
      4      -4.3329      1.00000
      5      -1.0662      1.00000
      6       2.9024     -0.02590
      7       5.2151     -0.00000
      8       7.1851     -0.00000
      9       7.3599     -0.00000
     10       9.1033      0.00000
     11      10.0825      0.00000
     12      11.5093      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5417      1.00000
      2      -9.1609      1.00000
      3      -7.1968      1.00000
      4      -4.3329      1.00000
      5      -1.0662      1.00000
      6       2.9024     -0.02590
      7       5.2151     -0.00000
      8       7.1851     -0.00000
      9       7.3599     -0.00000
     10       9.1033      0.00000
     11      10.0825      0.00000
     12      11.5093      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5000      1.00000
      2      -8.1143      1.00000
      3      -6.1446      1.00000
      4      -3.2673      1.00000
      5      -0.0335      1.00000
      6       3.7626     -0.00000
      7       5.3901     -0.00000
      8       6.2461     -0.00000
      9       6.7561     -0.00000
     10       8.0968     -0.00000
     11       8.2388      0.00000
     12       8.6154      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5000      1.00000
      2      -8.1143      1.00000
      3      -6.1446      1.00000
      4      -3.2673      1.00000
      5      -0.0335      1.00000
      6       3.7626     -0.00000
      7       5.3901     -0.00000
      8       6.2461     -0.00000
      9       6.7561     -0.00000
     10       8.0968     -0.00000
     11       8.2388      0.00000
     12       8.6154      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5000      1.00000
      2      -8.1143      1.00000
      3      -6.1446      1.00000
      4      -3.2673      1.00000
      5      -0.0335      1.00000
      6       3.7626     -0.00000
      7       5.3901     -0.00000
      8       6.2461     -0.00000
      9       6.7561     -0.00000
     10       8.0968     -0.00000
     11       8.2388      0.00000
     12       8.6154      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0391      1.00000
      2      -6.6462      1.00000
      3      -4.6714      1.00000
      4      -1.8012      1.00000
      5       1.2072      1.00000
      6       2.1868      1.00088
      7       3.4811     -0.00000
      8       5.2274     -0.00000
      9       5.4075     -0.00000
     10       7.3789     -0.00000
     11       7.8846     -0.00000
     12      10.3240      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0391      1.00000
      2      -6.6462      1.00000
      3      -4.6714      1.00000
      4      -1.8012      1.00000
      5       1.2072      1.00000
      6       2.1868      1.00088
      7       3.4811     -0.00000
      8       5.2274     -0.00000
      9       5.4075     -0.00000
     10       7.3789     -0.00000
     11       7.8846     -0.00000
     12      10.3715      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0391      1.00000
      2      -6.6462      1.00000
      3      -4.6714      1.00000
      4      -1.8012      1.00000
      5       1.2072      1.00000
      6       2.1868      1.00088
      7       3.4811     -0.00000
      8       5.2274     -0.00000
      9       5.4075     -0.00000
     10       7.3789     -0.00000
     11       7.8846     -0.00000
     12      10.2993      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1552      1.00000
      2      -4.7561      1.00000
      3      -2.7977      1.00000
      4      -1.1975      1.00000
      5      -0.1910      1.00000
      6       0.7457      1.00000
      7       2.3834      1.02404
      8       3.3865     -0.00001
      9       5.0955     -0.00000
     10       6.9054     -0.00000
     11       7.8890     -0.00000
     12       9.8827      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1552      1.00000
      2      -4.7561      1.00000
      3      -2.7977      1.00000
      4      -1.1975      1.00000
      5      -0.1910      1.00000
      6       0.7457      1.00000
      7       2.3834      1.02404
      8       3.3865     -0.00001
      9       5.0955     -0.00000
     10       6.9054     -0.00000
     11       7.8890     -0.00000
     12       9.8028      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1552      1.00000
      2      -4.7561      1.00000
      3      -2.7977      1.00000
      4      -1.1975      1.00000
      5      -0.1910      1.00000
      6       0.7457      1.00000
      7       2.3834      1.02404
      8       3.3865     -0.00001
      9       5.0955     -0.00000
     10       6.9054     -0.00000
     11       7.8890     -0.00000
     12       9.8674      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8677      1.00000
      2      -3.8319      1.00000
      3      -2.5099      1.00000
      4      -2.4491      1.00000
      5      -0.8224      1.00000
      6       0.0392      1.00000
      7       2.4002      1.02788
      8       2.7641      0.24381
      9       5.2714     -0.00000
     10       5.7136     -0.00000
     11       8.5085      0.00000
     12       9.0878      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8677      1.00000
      2      -3.8319      1.00000
      3      -2.5099      1.00000
      4      -2.4491      1.00000
      5      -0.8224      1.00000
      6       0.0392      1.00000
      7       2.4002      1.02788
      8       2.7641      0.24381
      9       5.2714     -0.00000
     10       5.7136     -0.00000
     11       8.5085      0.00000
     12       9.1081      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8677      1.00000
      2      -3.8319      1.00000
      3      -2.5099      1.00000
      4      -2.4491      1.00000
      5      -0.8224      1.00000
      6       0.0392      1.00000
      7       2.4002      1.02788
      8       2.7641      0.24381
      9       5.2714     -0.00000
     10       5.7136     -0.00000
     11       8.5085      0.00000
     12       9.0702      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7499      1.00000
      2      -9.3700      1.00000
      3      -7.4071      1.00000
      4      -4.5468      1.00000
      5      -1.2750      1.00000
      6       2.7084      0.46876
      7       5.0443     -0.00000
      8       7.0355     -0.00000
      9       7.2137     -0.00000
     10      10.7262      0.00000
     11      10.8142      0.00000
     12      11.4067      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7499      1.00000
      2      -9.3700      1.00000
      3      -7.4071      1.00000
      4      -4.5468      1.00000
      5      -1.2750      1.00000
      6       2.7084      0.46876
      7       5.0443     -0.00000
      8       7.0355     -0.00000
      9       7.2137     -0.00000
     10      10.7262      0.00000
     11      10.8142      0.00000
     12      11.4069      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7499      1.00000
      2      -9.3700      1.00000
      3      -7.4071      1.00000
      4      -4.5468      1.00000
      5      -1.2750      1.00000
      6       2.7084      0.46876
      7       5.0443     -0.00000
      8       7.0355     -0.00000
      9       7.2137     -0.00000
     10      10.7262      0.00000
     11      10.8143      0.00000
     12      11.4080      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9169      1.00000
      2      -8.5331      1.00000
      3      -6.5655      1.00000
      4      -3.6925      1.00000
      5      -0.4431      1.00000
      6       3.4607     -0.00000
      7       5.6998     -0.00000
      8       7.1612     -0.00000
      9       7.7363     -0.00000
     10       8.1541     -0.00000
     11       8.5593      0.00000
     12       9.5640      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9169      1.00000
      2      -8.5331      1.00000
      3      -6.5655      1.00000
      4      -3.6925      1.00000
      5      -0.4431      1.00000
      6       3.4607     -0.00000
      7       5.6998     -0.00000
      8       7.1612     -0.00000
      9       7.7363     -0.00000
     10       8.1541     -0.00000
     11       8.5593      0.00000
     12       9.5640      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9169      1.00000
      2      -8.5331      1.00000
      3      -6.5655      1.00000
      4      -3.6925      1.00000
      5      -0.4431      1.00000
      6       3.4607     -0.00000
      7       5.6998     -0.00000
      8       7.1612     -0.00000
      9       7.7363     -0.00000
     10       8.1541     -0.00000
     11       8.5593      0.00000
     12       9.5640      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9169      1.00000
      2      -8.5331      1.00000
      3      -6.5655      1.00000
      4      -3.6925      1.00000
      5      -0.4431      1.00000
      6       3.4607     -0.00000
      7       5.6998     -0.00000
      8       7.1612     -0.00000
      9       7.7363     -0.00000
     10       8.1541     -0.00000
     11       8.5593      0.00000
     12       9.5640      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9169      1.00000
      2      -8.5331      1.00000
      3      -6.5655      1.00000
      4      -3.6925      1.00000
      5      -0.4431      1.00000
      6       3.4607     -0.00000
      7       5.6998     -0.00000
      8       7.1612     -0.00000
      9       7.7363     -0.00000
     10       8.1541     -0.00000
     11       8.5593      0.00000
     12       9.5640      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9169      1.00000
      2      -8.5331      1.00000
      3      -6.5655      1.00000
      4      -3.6925      1.00000
      5      -0.4431      1.00000
      6       3.4607     -0.00000
      7       5.6998     -0.00000
      8       7.1612     -0.00000
      9       7.7363     -0.00000
     10       8.1541     -0.00000
     11       8.5593      0.00000
     12       9.5640      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6657      1.00000
      2      -7.2757      1.00000
      3      -5.3023      1.00000
      4      -2.4220      1.00000
      5       0.7662      1.00000
      6       3.6437     -0.00000
      7       4.7391     -0.00000
      8       5.3591     -0.00000
      9       6.7170     -0.00000
     10       7.0885     -0.00000
     11       8.2132      0.00000
     12       8.9745      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6657      1.00000
      2      -7.2757      1.00000
      3      -5.3023      1.00000
      4      -2.4220      1.00000
      5       0.7662      1.00000
      6       3.6437     -0.00000
      7       4.7391     -0.00000
      8       5.3591     -0.00000
      9       6.7170     -0.00000
     10       7.0885     -0.00000
     11       8.2132      0.00000
     12       8.9745      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6657      1.00000
      2      -7.2757      1.00000
      3      -5.3023      1.00000
      4      -2.4220      1.00000
      5       0.7662      1.00000
      6       3.6437     -0.00000
      7       4.7391     -0.00000
      8       5.3591     -0.00000
      9       6.7170     -0.00000
     10       7.0885     -0.00000
     11       8.2132      0.00000
     12       8.9745      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6657      1.00000
      2      -7.2757      1.00000
      3      -5.3023      1.00000
      4      -2.4220      1.00000
      5       0.7662      1.00000
      6       3.6437     -0.00000
      7       4.7391     -0.00000
      8       5.3591     -0.00000
      9       6.7170     -0.00000
     10       7.0885     -0.00000
     11       8.2132      0.00000
     12       8.9745      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6657      1.00000
      2      -7.2757      1.00000
      3      -5.3023      1.00000
      4      -2.4220      1.00000
      5       0.7662      1.00000
      6       3.6437     -0.00000
      7       4.7391     -0.00000
      8       5.3591     -0.00000
      9       6.7170     -0.00000
     10       7.0885     -0.00000
     11       8.2132      0.00000
     12       8.9745      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6657      1.00000
      2      -7.2757      1.00000
      3      -5.3023      1.00000
      4      -2.4220      1.00000
      5       0.7662      1.00000
      6       3.6437     -0.00000
      7       4.7391     -0.00000
      8       5.3591     -0.00000
      9       6.7170     -0.00000
     10       7.0885     -0.00000
     11       8.2132      0.00000
     12       8.9745      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -6.9934      1.00000
      2      -5.5958      1.00000
      3      -3.6230      1.00000
      4      -0.8246      1.00000
      5       0.5271      1.00000
      6       1.9460      1.00000
      7       2.7087      0.45929
      8       3.9540     -0.00000
      9       6.0369     -0.00000
     10       6.6239     -0.00000
     11       7.6263     -0.00000
     12       8.6390      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.9934      1.00000
      2      -5.5958      1.00000
      3      -3.6230      1.00000
      4      -0.8246      1.00000
      5       0.5271      1.00000
      6       1.9460      1.00000
      7       2.7087      0.45929
      8       3.9540     -0.00000
      9       6.0368     -0.00000
     10       6.6239     -0.00000
     11       7.6263     -0.00000
     12       8.6395      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.9934      1.00000
      2      -5.5958      1.00000
      3      -3.6230      1.00000
      4      -0.8246      1.00000
      5       0.5271      1.00000
      6       1.9460      1.00000
      7       2.7087      0.45929
      8       3.9540     -0.00000
      9       6.0369     -0.00000
     10       6.6239     -0.00000
     11       7.6263     -0.00000
     12       8.6398      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -6.9934      1.00000
      2      -5.5958      1.00000
      3      -3.6230      1.00000
      4      -0.8246      1.00000
      5       0.5271      1.00000
      6       1.9460      1.00000
      7       2.7087      0.45929
      8       3.9540     -0.00000
      9       6.0368     -0.00000
     10       6.6239     -0.00000
     11       7.6263     -0.00000
     12       8.6455      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.9934      1.00000
      2      -5.5958      1.00000
      3      -3.6230      1.00000
      4      -0.8246      1.00000
      5       0.5271      1.00000
      6       1.9460      1.00000
      7       2.7087      0.45929
      8       3.9540     -0.00000
      9       6.0369     -0.00000
     10       6.6239     -0.00000
     11       7.6263     -0.00000
     12       8.6438      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.9934      1.00000
      2      -5.5958      1.00000
      3      -3.6230      1.00000
      4      -0.8246      1.00000
      5       0.5271      1.00000
      6       1.9460      1.00000
      7       2.7087      0.45929
      8       3.9540     -0.00000
      9       6.0368     -0.00000
     10       6.6239     -0.00000
     11       7.6263     -0.00000
     12       8.6397      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.8972      1.00000
      2      -3.5011      1.00000
      3      -2.3935      1.00000
      4      -1.6612      1.00000
      5      -0.9056      1.00000
      6       0.9821      1.00000
      7       1.7242      1.00000
      8       3.9235     -0.00000
      9       4.5127     -0.00000
     10       6.7129     -0.00000
     11       7.1700     -0.00000
     12       8.0526     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8972      1.00000
      2      -3.5011      1.00000
      3      -2.3935      1.00000
      4      -1.6612      1.00000
      5      -0.9056      1.00000
      6       0.9821      1.00000
      7       1.7242      1.00000
      8       3.9235     -0.00000
      9       4.5127     -0.00000
     10       6.7129     -0.00000
     11       7.1700     -0.00000
     12       8.0526     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.8972      1.00000
      2      -3.5011      1.00000
      3      -2.3935      1.00000
      4      -1.6612      1.00000
      5      -0.9056      1.00000
      6       0.9821      1.00000
      7       1.7242      1.00000
      8       3.9235     -0.00000
      9       4.5127     -0.00000
     10       6.7129     -0.00000
     11       7.1700     -0.00000
     12       8.0526     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.8972      1.00000
      2      -3.5011      1.00000
      3      -2.3935      1.00000
      4      -1.6612      1.00000
      5      -0.9056      1.00000
      6       0.9821      1.00000
      7       1.7242      1.00000
      8       3.9235     -0.00000
      9       4.5127     -0.00000
     10       6.7129     -0.00000
     11       7.1700     -0.00000
     12       8.0526     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8972      1.00000
      2      -3.5011      1.00000
      3      -2.3935      1.00000
      4      -1.6612      1.00000
      5      -0.9056      1.00000
      6       0.9821      1.00000
      7       1.7242      1.00000
      8       3.9235     -0.00000
      9       4.5127     -0.00000
     10       6.7129     -0.00000
     11       7.1700     -0.00000
     12       8.0526     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.8972      1.00000
      2      -3.5011      1.00000
      3      -2.3935      1.00000
      4      -1.6612      1.00000
      5      -0.9056      1.00000
      6       0.9821      1.00000
      7       1.7242      1.00000
      8       3.9235     -0.00000
      9       4.5127     -0.00000
     10       6.7129     -0.00000
     11       7.1700     -0.00000
     12       8.0526     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8744      1.00000
      2      -7.4854      1.00000
      3      -5.5128      1.00000
      4      -2.6315      1.00000
      5       0.5777      1.00000
      6       4.2486     -0.00000
      7       5.7275     -0.00000
      8       6.1828     -0.00000
      9       6.8408     -0.00000
     10       7.2040     -0.00000
     11       7.3334     -0.00000
     12       8.7144      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8744      1.00000
      2      -7.4854      1.00000
      3      -5.5128      1.00000
      4      -2.6315      1.00000
      5       0.5777      1.00000
      6       4.2486     -0.00000
      7       5.7275     -0.00000
      8       6.1828     -0.00000
      9       6.8408     -0.00000
     10       7.2040     -0.00000
     11       7.3334     -0.00000
     12       8.7144      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8744      1.00000
      2      -7.4854      1.00000
      3      -5.5128      1.00000
      4      -2.6315      1.00000
      5       0.5777      1.00000
      6       4.2486     -0.00000
      7       5.7275     -0.00000
      8       6.1828     -0.00000
      9       6.8408     -0.00000
     10       7.2040     -0.00000
     11       7.3334     -0.00000
     12       8.7144      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4122      1.00000
      2      -6.0158      1.00000
      3      -4.0405      1.00000
      4      -1.1788      1.00000
      5       1.7906      1.00000
      6       2.7748      0.20300
      7       4.0517     -0.00000
      8       4.8090     -0.00000
      9       5.6915     -0.00000
     10       5.9602     -0.00000
     11       6.6461     -0.00000
     12       7.7781     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4122      1.00000
      2      -6.0158      1.00000
      3      -4.0405      1.00000
      4      -1.1788      1.00000
      5       1.7906      1.00000
      6       2.7748      0.20300
      7       4.0517     -0.00000
      8       4.8090     -0.00000
      9       5.6915     -0.00000
     10       5.9602     -0.00000
     11       6.6461     -0.00000
     12       7.7781     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4122      1.00000
      2      -6.0158      1.00000
      3      -4.0405      1.00000
      4      -1.1788      1.00000
      5       1.7906      1.00000
      6       2.7748      0.20300
      7       4.0517     -0.00000
      8       4.8090     -0.00000
      9       5.6915     -0.00000
     10       5.9602     -0.00000
     11       6.6461     -0.00000
     12       7.7781     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4122      1.00000
      2      -6.0158      1.00000
      3      -4.0405      1.00000
      4      -1.1788      1.00000
      5       1.7906      1.00000
      6       2.7748      0.20300
      7       4.0517     -0.00000
      8       4.8090     -0.00000
      9       5.6915     -0.00000
     10       5.9602     -0.00000
     11       6.6461     -0.00000
     12       7.7781     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4122      1.00000
      2      -6.0158      1.00000
      3      -4.0405      1.00000
      4      -1.1788      1.00000
      5       1.7906      1.00000
      6       2.7748      0.20300
      7       4.0517     -0.00000
      8       4.8090     -0.00000
      9       5.6915     -0.00000
     10       5.9602     -0.00000
     11       6.6461     -0.00000
     12       7.7781     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4122      1.00000
      2      -6.0158      1.00000
      3      -4.0405      1.00000
      4      -1.1788      1.00000
      5       1.7906      1.00000
      6       2.7748      0.20300
      7       4.0517     -0.00000
      8       4.8090     -0.00000
      9       5.6915     -0.00000
     10       5.9602     -0.00000
     11       6.6461     -0.00000
     12       7.7781     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5268      1.00000
      2      -4.1256      1.00000
      3      -2.1742      1.00000
      4      -0.5823      1.00000
      5       0.4091      1.00000
      6       1.3439      1.00000
      7       2.9326     -0.03489
      8       3.7669     -0.00000
      9       4.4726     -0.00000
     10       5.4344     -0.00000
     11       6.2122     -0.00000
     12       7.6372     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5268      1.00000
      2      -4.1256      1.00000
      3      -2.1742      1.00000
      4      -0.5823      1.00000
      5       0.4091      1.00000
      6       1.3439      1.00000
      7       2.9326     -0.03489
      8       3.7669     -0.00000
      9       4.4726     -0.00000
     10       5.4344     -0.00000
     11       6.2122     -0.00000
     12       7.6373     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5268      1.00000
      2      -4.1256      1.00000
      3      -2.1742      1.00000
      4      -0.5823      1.00000
      5       0.4091      1.00000
      6       1.3439      1.00000
      7       2.9326     -0.03489
      8       3.7669     -0.00000
      9       4.4726     -0.00000
     10       5.4344     -0.00000
     11       6.2122     -0.00000
     12       7.6379     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5268      1.00000
      2      -4.1256      1.00000
      3      -2.1742      1.00000
      4      -0.5823      1.00000
      5       0.4091      1.00000
      6       1.3439      1.00000
      7       2.9326     -0.03489
      8       3.7669     -0.00000
      9       4.4726     -0.00000
     10       5.4344     -0.00000
     11       6.2122     -0.00000
     12       7.6378     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5268      1.00000
      2      -4.1256      1.00000
      3      -2.1742      1.00000
      4      -0.5823      1.00000
      5       0.4091      1.00000
      6       1.3439      1.00000
      7       2.9326     -0.03489
      8       3.7669     -0.00000
      9       4.4726     -0.00000
     10       5.4344     -0.00000
     11       6.2122     -0.00000
     12       7.6381     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5268      1.00000
      2      -4.1256      1.00000
      3      -2.1742      1.00000
      4      -0.5823      1.00000
      5       0.4091      1.00000
      6       1.3439      1.00000
      7       2.9326     -0.03489
      8       3.7669     -0.00000
      9       4.4726     -0.00000
     10       5.4344     -0.00000
     11       6.2122     -0.00000
     12       7.6375     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2432      1.00000
      2      -3.2016      1.00000
      3      -1.8774      1.00000
      4      -1.8348      1.00000
      5      -0.2223      1.00000
      6       0.6604      1.00000
      7       2.8924     -0.02117
      8       3.1326     -0.00454
      9       4.3122     -0.00000
     10       5.6339     -0.00000
     11       5.9929     -0.00000
     12       6.4571     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2432      1.00000
      2      -3.2016      1.00000
      3      -1.8774      1.00000
      4      -1.8348      1.00000
      5      -0.2223      1.00000
      6       0.6604      1.00000
      7       2.8924     -0.02117
      8       3.1326     -0.00454
      9       4.3122     -0.00000
     10       5.6339     -0.00000
     11       5.9929     -0.00000
     12       6.4571     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2432      1.00000
      2      -3.2016      1.00000
      3      -1.8774      1.00000
      4      -1.8348      1.00000
      5      -0.2223      1.00000
      6       0.6604      1.00000
      7       2.8924     -0.02117
      8       3.1326     -0.00454
      9       4.3122     -0.00000
     10       5.6339     -0.00000
     11       5.9929     -0.00000
     12       6.4571     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7369      1.00000
      2      -4.3349      1.00000
      3      -2.3728      1.00000
      4       0.3298      1.00000
      5       1.5775      1.00000
      6       1.8710      1.00000
      7       3.0205     -0.02280
      8       3.3082     -0.00007
      9       4.0331     -0.00000
     10       4.7967     -0.00000
     11       5.6258     -0.00000
     12       7.3082     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7369      1.00000
      2      -4.3349      1.00000
      3      -2.3728      1.00000
      4       0.3298      1.00000
      5       1.5775      1.00000
      6       1.8710      1.00000
      7       3.0205     -0.02280
      8       3.3082     -0.00007
      9       4.0331     -0.00000
     10       4.7967     -0.00000
     11       5.6258     -0.00000
     12       7.3082     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7369      1.00000
      2      -4.3349      1.00000
      3      -2.3728      1.00000
      4       0.3298      1.00000
      5       1.5775      1.00000
      6       1.8710      1.00000
      7       3.0205     -0.02280
      8       3.3082     -0.00007
      9       4.0331     -0.00000
     10       4.7967     -0.00000
     11       5.6258     -0.00000
     12       7.3082     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6407      1.00000
      2      -2.2493      1.00000
      3      -1.1492      1.00000
      4      -0.4544      1.00000
      5       0.3144      1.00000
      6       1.2404      1.00000
      7       2.1259      1.00019
      8       2.2983      1.00786
      9       3.5430     -0.00000
     10       4.8074     -0.00000
     11       5.4822     -0.00000
     12       5.7668     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6407      1.00000
      2      -2.2493      1.00000
      3      -1.1492      1.00000
      4      -0.4544      1.00000
      5       0.3144      1.00000
      6       1.2404      1.00000
      7       2.1259      1.00019
      8       2.2983      1.00786
      9       3.5430     -0.00000
     10       4.8074     -0.00000
     11       5.4822     -0.00000
     12       5.7668     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6407      1.00000
      2      -2.2493      1.00000
      3      -1.1492      1.00000
      4      -0.4544      1.00000
      5       0.3144      1.00000
      6       1.2404      1.00000
      7       2.1259      1.00019
      8       2.2983      1.00786
      9       3.5430     -0.00000
     10       4.8074     -0.00000
     11       5.4822     -0.00000
     12       5.7668     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6407      1.00000
      2      -2.2493      1.00000
      3      -1.1492      1.00000
      4      -0.4544      1.00000
      5       0.3144      1.00000
      6       1.2404      1.00000
      7       2.1259      1.00019
      8       2.2983      1.00786
      9       3.5430     -0.00000
     10       4.8074     -0.00000
     11       5.4822     -0.00000
     12       5.7668     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6407      1.00000
      2      -2.2493      1.00000
      3      -1.1492      1.00000
      4      -0.4544      1.00000
      5       0.3144      1.00000
      6       1.2404      1.00000
      7       2.1259      1.00019
      8       2.2983      1.00786
      9       3.5430     -0.00000
     10       4.8074     -0.00000
     11       5.4822     -0.00000
     12       5.7668     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6407      1.00000
      2      -2.2493      1.00000
      3      -1.1492      1.00000
      4      -0.4544      1.00000
      5       0.3144      1.00000
      6       1.2404      1.00000
      7       2.1259      1.00019
      8       2.2983      1.00786
      9       3.5430     -0.00000
     10       4.8074     -0.00000
     11       5.4822     -0.00000
     12       5.7668     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4038      1.00000
      2      -1.3260      1.00000
      3      -1.3259      1.00000
      4      -0.0579      1.00000
      5      -0.0511      1.00000
      6      -0.0139      1.00000
      7       1.6626      1.00000
      8       1.6639      1.00000
      9       3.1402     -0.00390
     10       4.9143     -0.00000
     11       5.2858     -0.00000
     12       5.2911     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.085  13.802   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.802  23.557   0.000  -0.004   0.000   0.000  -0.011   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.011  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.085  13.802   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.802  23.557   0.000  -0.004   0.000   0.000  -0.011   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.011  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
116.073 -61.995   0.000  -0.171  -0.000  -0.000  -0.009   0.000
-61.995  33.112  -0.000   0.083   0.000   0.000   0.006  -0.000
  0.000  -0.000   2.109   0.000  -0.000  -0.327   0.000   0.000
 -0.171   0.083   0.000   1.651   0.000  -0.000  -0.254  -0.000
 -0.000   0.000  -0.000   0.000   2.109   0.000  -0.000  -0.327
 -0.000   0.000  -0.327  -0.000   0.000   0.051  -0.000  -0.000
 -0.009   0.006   0.000  -0.254  -0.000  -0.000   0.039   0.000
  0.000  -0.000   0.000  -0.000  -0.327  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time    263.2148: real time    265.0907
    FORNL :  cpu time      0.3738: real time      0.3790
    FORCOR:  cpu time      1.8845: real time      1.8954
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.545E-06 0.185E-06 0.156E+03   0.446E-13 0.269E-13 -.155E+03   0.488E-06 -.406E-06 -.109E+01
   -.184E-06 -.192E-05 0.533E+02   -.149E-12 -.846E-13 -.531E+02   0.470E-06 0.168E-05 -.202E+00
   -.558E-06 -.150E-05 -.532E+02   0.148E-12 0.918E-13 0.530E+02   0.248E-06 0.163E-05 0.172E+00
   0.240E-05 -.285E-05 -.156E+03   -.427E-13 -.293E-13 0.155E+03   -.243E-05 0.282E-05 0.114E+01
 -----------------------------------------------------------------------------------------------
   0.255E-05 -.556E-05 -.926E-02   0.721E-15 0.484E-14 0.000E+00   -.122E-05 0.573E-05 0.173E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000     -0.000000      0.033979
      1.42873      0.82488      2.35630        -0.000000     -0.000001     -0.002142
      2.85746      1.64976      4.64220         0.000001      0.000001     -0.015460
      0.00000      0.00000      6.99171        -0.000000     -0.000000     -0.016376
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000000      0.009240


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.94424863 eV

  energy  without entropy=      -10.94042589  energy(sigma->0) =      -10.94297438
 
 d Force = 0.4165995E-03[ 0.305E-03, 0.528E-03]  d Energy = 0.4091759E-03 0.742E-05
 d Force =-0.2456211E+01[-0.246E+01,-0.245E+01]  d Ewald  =-0.2456212E+01 0.389E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.8645: real time      1.8760


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.247E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   7.1523
 eigenvalue spectrum of G is  7.1523


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0055: real time      0.3423
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0486: real time      0.0489
    POTLOK:  cpu time      1.8656: real time      1.8771
    EDDIAG:  cpu time    320.4335: real time    323.1384
    CHARGE:  cpu time      0.2011: real time      0.2029
 writing wavefunctions
     LOOP+:  cpu time   5106.7772: real time   5149.3858


--------------------------------------- Iteration     10(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6443: real time      0.6500
    SETDIJ:  cpu time      1.2222: real time      1.2275
    TRIAL :  cpu time    320.8037: real time    323.4466
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2014: real time      0.2031
    --------------------------------------------
      LOOP:  cpu time    322.8820: real time    325.5383

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3031895E-03  (-0.2069498E-03)
 number of electron      12.0000000 magnetization      -0.0000090
 augmentation part       -0.0010823 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.03421486
  -Hartree energ DENC   =      -513.32405700
  -exchange      EXHF   =        26.52113146
  -V(xc)+E(xc)   XCENC  =       -66.88156228
  PAW double counting   =     81263.78283406   -81183.01885639
  entropy T*S    EENTRO =        -0.00388431
  eigenvalues    EBANDS =       -34.96320393
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94393849 eV

  energy without entropy =      -10.94005418  energy(sigma->0) =      -10.94264372
  exchange ACFDT corr.  =        -0.00499793  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6439: real time      0.6496
    SETDIJ:  cpu time      1.2212: real time      1.2268
    TRIAL :  cpu time    320.8320: real time    323.4526
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2017: real time      0.2035
    --------------------------------------------
      LOOP:  cpu time    322.9022: real time    325.5361

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1592424E-03  (-0.1376214E-03)
 number of electron      12.0000000 magnetization      -0.0000090
 augmentation part       -0.0010796 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.03421486
  -Hartree energ DENC   =      -513.48310530
  -exchange      EXHF   =        26.52234341
  -V(xc)+E(xc)   XCENC  =       -66.88115965
  PAW double counting   =     81266.83369254   -81186.06975715
  entropy T*S    EENTRO =        -0.00389237
  eigenvalues    EBANDS =       -34.80587530
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94409774 eV

  energy without entropy =      -10.94020536  energy(sigma->0) =      -10.94280028
  exchange ACFDT corr.  =        -0.00502928  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6491
    SETDIJ:  cpu time      1.2210: real time      1.2262
    TRIAL :  cpu time    321.4807: real time    324.1002
    CORREC:  cpu time      0.0031: real time      0.0032
    CHARGE:  cpu time      0.2016: real time      0.2033
    --------------------------------------------
      LOOP:  cpu time    323.5503: real time    326.1825

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1041369E-03  (-0.8335855E-04)
 number of electron      12.0000000 magnetization      -0.0000088
 augmentation part       -0.0010755 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.03421486
  -Hartree energ DENC   =      -513.59224078
  -exchange      EXHF   =        26.52334907
  -V(xc)+E(xc)   XCENC  =       -66.88082645
  PAW double counting   =     81269.75493701   -81188.99099181
  entropy T*S    EENTRO =        -0.00389244
  eigenvalues    EBANDS =       -34.69818455
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94420187 eV

  energy without entropy =      -10.94030943  energy(sigma->0) =      -10.94290439
  exchange ACFDT corr.  =        -0.00501868  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6492
    SETDIJ:  cpu time      1.2337: real time      1.2391
    TRIAL :  cpu time    320.7750: real time    323.3911
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2013: real time      0.2031
    --------------------------------------------
      LOOP:  cpu time    322.8573: real time    325.4863

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6610573E-04  (-0.5051738E-04)
 number of electron      12.0000000 magnetization      -0.0000087
 augmentation part       -0.0010714 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.03421486
  -Hartree energ DENC   =      -513.59159616
  -exchange      EXHF   =        26.52365618
  -V(xc)+E(xc)   XCENC  =       -66.88072844
  PAW double counting   =     81271.15135314   -81190.38738233
  entropy T*S    EENTRO =        -0.00388896
  eigenvalues    EBANDS =       -34.69932594
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94426798 eV

  energy without entropy =      -10.94037901  energy(sigma->0) =      -10.94297166
  exchange ACFDT corr.  =        -0.00501275  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6438: real time      0.6495
    SETDIJ:  cpu time      1.2307: real time      1.2360
    TRIAL :  cpu time    320.5850: real time    323.2142
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2012: real time      0.2030
    --------------------------------------------
      LOOP:  cpu time    322.6642: real time    325.3063

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3997676E-04  (-0.2957606E-04)
 number of electron      12.0000000 magnetization      -0.0000085
 augmentation part       -0.0010687 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.03421486
  -Hartree energ DENC   =      -513.54157426
  -exchange      EXHF   =        26.52354286
  -V(xc)+E(xc)   XCENC  =       -66.88077115
  PAW double counting   =     81271.40024929   -81190.63626012
  entropy T*S    EENTRO =        -0.00388695
  eigenvalues    EBANDS =       -34.74925361
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94430795 eV

  energy without entropy =      -10.94042100  energy(sigma->0) =      -10.94301230
  exchange ACFDT corr.  =        -0.00500230  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6446: real time      0.6503
    SETDIJ:  cpu time      1.2319: real time      1.2371
    TRIAL :  cpu time    320.6075: real time    323.2412
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2014: real time      0.2031
    --------------------------------------------
      LOOP:  cpu time    322.6889: real time    325.3353

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2402428E-04  (-0.1930152E-04)
 number of electron      12.0000000 magnetization      -0.0000083
 augmentation part       -0.0010674 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.03421486
  -Hartree energ DENC   =      -513.51284288
  -exchange      EXHF   =        26.52342487
  -V(xc)+E(xc)   XCENC  =       -66.88081489
  PAW double counting   =     81270.78538279   -81190.02137246
  entropy T*S    EENTRO =        -0.00388740
  eigenvalues    EBANDS =       -34.77787047
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94433198 eV

  energy without entropy =      -10.94044458  energy(sigma->0) =      -10.94303618
  exchange ACFDT corr.  =        -0.00499578  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6490
    SETDIJ:  cpu time      1.2332: real time      1.2386
    TRIAL :  cpu time    320.4503: real time    323.0693
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2015: real time      0.2033
    --------------------------------------------
      LOOP:  cpu time    322.5319: real time    325.1636

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1625252E-04  (-0.1270539E-04)
 number of electron      12.0000000 magnetization      -0.0000081
 augmentation part       -0.0010669 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.03421486
  -Hartree energ DENC   =      -513.51951945
  -exchange      EXHF   =        26.52343813
  -V(xc)+E(xc)   XCENC  =       -66.88081351
  PAW double counting   =     81269.82186877   -81189.05782591
  entropy T*S    EENTRO =        -0.00388844
  eigenvalues    EBANDS =       -34.77125688
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94434823 eV

  energy without entropy =      -10.94045979  energy(sigma->0) =      -10.94305209
  exchange ACFDT corr.  =        -0.00499440  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6489
    SETDIJ:  cpu time      1.2298: real time      1.2351
    TRIAL :  cpu time    321.2905: real time    323.9056
    CORREC:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.2009: real time      0.2026
    --------------------------------------------
      LOOP:  cpu time    323.3681: real time    325.9959

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1048348E-04  (-0.7688231E-05)
 number of electron      12.0000000 magnetization      -0.0000079
 augmentation part       -0.0010664 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.03421486
  -Hartree energ DENC   =      -513.53597773
  -exchange      EXHF   =        26.52349960
  -V(xc)+E(xc)   XCENC  =       -66.88079421
  PAW double counting   =     81268.65499609   -81187.89092501
  entropy T*S    EENTRO =        -0.00388855
  eigenvalues    EBANDS =       -34.75491703
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94435872 eV

  energy without entropy =      -10.94047017  energy(sigma->0) =      -10.94306253
  exchange ACFDT corr.  =        -0.00499449  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   9)  ---------------------------------------


    POTLOK:  cpu time      0.6430: real time      0.6487
    SETDIJ:  cpu time      1.2332: real time      1.2386
    TRIAL :  cpu time    320.8464: real time    323.4858
    CORREC:  cpu time      0.0032: real time      0.0032
    EDDIAG:  cpu time    320.1297: real time    322.8165
    CHARGE:  cpu time      0.2013: real time      0.2030
    --------------------------------------------
      LOOP:  cpu time    643.0574: real time    648.3965

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6712697E-05  (-0.5618262E-05)
 number of electron      12.0000000 magnetization      -0.0000077
 augmentation part       -0.0010656 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.03421486
  -Hartree energ DENC   =      -513.54106740
  -exchange      EXHF   =        26.52351219
  -V(xc)+E(xc)   XCENC  =       -66.88078620
  PAW double counting   =     81267.62015143   -81186.85604423
  entropy T*S    EENTRO =        -0.00388778
  eigenvalues    EBANDS =       -34.74990386
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94436543 eV

  energy without entropy =      -10.94047765  energy(sigma->0) =      -10.94306950
  exchange ACFDT corr.  =        -0.00499311  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9262


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4542       2 -70.3565       3 -70.3555       4 -70.4483
 
 
 
 E-fermi :   2.7008     XC(G=0):  -4.7742     alpha+bet : -8.1680

 Fermi energy:         2.7008382850

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3759      1.00000
      2      -9.9972      1.00000
      3      -8.0371      1.00000
      4      -5.1839      1.00000
      5      -1.9007      1.00000
      6       2.1117      1.00012
      7       4.5175     -0.00000
      8       6.5243     -0.00000
      9       6.7204     -0.00000
     10      10.8549      0.00000
     11      10.8619      0.00000
     12      15.5176      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1677      1.00000
      2      -9.7882      1.00000
      3      -7.8268      1.00000
      4      -4.9693      1.00000
      5      -1.6906      1.00000
      6       2.3179      1.01010
      7       4.6951     -0.00000
      8       6.6973     -0.00000
      9       6.8895     -0.00000
     10      10.9718      0.00000
     11      11.0096      0.00000
     12      12.6102      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1677      1.00000
      2      -9.7882      1.00000
      3      -7.8268      1.00000
      4      -4.9693      1.00000
      5      -1.6906      1.00000
      6       2.3179      1.01010
      7       4.6951     -0.00000
      8       6.6973     -0.00000
      9       6.8895     -0.00000
     10      10.9718      0.00000
     11      11.0096      0.00000
     12      12.6102      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1677      1.00000
      2      -9.7882      1.00000
      3      -7.8268      1.00000
      4      -4.9693      1.00000
      5      -1.6906      1.00000
      6       2.3179      1.01010
      7       4.6951     -0.00000
      8       6.6973     -0.00000
      9       6.8895     -0.00000
     10      10.9718      0.00000
     11      11.0096      0.00000
     12      12.6102      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5432      1.00000
      2      -9.1610      1.00000
      3      -7.1960      1.00000
      4      -4.3270      1.00000
      5      -1.0632      1.00000
      6       2.9119     -0.02929
      7       5.2161     -0.00000
      8       7.1851     -0.00000
      9       7.3617     -0.00000
     10       9.1018      0.00000
     11      10.0824      0.00000
     12      11.5043      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5432      1.00000
      2      -9.1610      1.00000
      3      -7.1960      1.00000
      4      -4.3270      1.00000
      5      -1.0632      1.00000
      6       2.9119     -0.02929
      7       5.2161     -0.00000
      8       7.1851     -0.00000
      9       7.3617     -0.00000
     10       9.1018      0.00000
     11      10.0824      0.00000
     12      11.5036      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5432      1.00000
      2      -9.1610      1.00000
      3      -7.1960      1.00000
      4      -4.3270      1.00000
      5      -1.0632      1.00000
      6       2.9119     -0.02929
      7       5.2161     -0.00000
      8       7.1851     -0.00000
      9       7.3617     -0.00000
     10       9.1018      0.00000
     11      10.0824      0.00000
     12      11.5036      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5016      1.00000
      2      -8.1145      1.00000
      3      -6.1439      1.00000
      4      -3.2616      1.00000
      5      -0.0308      1.00000
      6       3.7698     -0.00000
      7       5.3892     -0.00000
      8       6.2459     -0.00000
      9       6.7563     -0.00000
     10       8.0966     -0.00000
     11       8.2394      0.00000
     12       8.6173      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5016      1.00000
      2      -8.1145      1.00000
      3      -6.1439      1.00000
      4      -3.2616      1.00000
      5      -0.0308      1.00000
      6       3.7698     -0.00000
      7       5.3892     -0.00000
      8       6.2459     -0.00000
      9       6.7563     -0.00000
     10       8.0966     -0.00000
     11       8.2394      0.00000
     12       8.6173      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5016      1.00000
      2      -8.1145      1.00000
      3      -6.1439      1.00000
      4      -3.2616      1.00000
      5      -0.0308      1.00000
      6       3.7698     -0.00000
      7       5.3892     -0.00000
      8       6.2459     -0.00000
      9       6.7563     -0.00000
     10       8.0966     -0.00000
     11       8.2394      0.00000
     12       8.6173      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0409      1.00000
      2      -6.6465      1.00000
      3      -4.6709      1.00000
      4      -1.7958      1.00000
      5       1.2087      1.00000
      6       2.1849      1.00078
      7       3.4806     -0.00000
      8       5.2295     -0.00000
      9       5.4131     -0.00000
     10       7.3794     -0.00000
     11       7.8896     -0.00000
     12      10.3669      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0409      1.00000
      2      -6.6465      1.00000
      3      -4.6709      1.00000
      4      -1.7958      1.00000
      5       1.2087      1.00000
      6       2.1849      1.00078
      7       3.4806     -0.00000
      8       5.2295     -0.00000
      9       5.4131     -0.00000
     10       7.3794     -0.00000
     11       7.8896     -0.00000
     12      10.3739      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0409      1.00000
      2      -6.6465      1.00000
      3      -4.6709      1.00000
      4      -1.7958      1.00000
      5       1.2087      1.00000
      6       2.1849      1.00078
      7       3.4806     -0.00000
      8       5.2295     -0.00000
      9       5.4131     -0.00000
     10       7.3794     -0.00000
     11       7.8896     -0.00000
     12      10.3848      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1572      1.00000
      2      -4.7565      1.00000
      3      -2.7974      1.00000
      4      -1.1996      1.00000
      5      -0.1885      1.00000
      6       0.7474      1.00000
      7       2.3838      1.02354
      8       3.3886     -0.00001
      9       5.1007     -0.00000
     10       6.9122     -0.00000
     11       7.8914     -0.00000
     12       9.8843      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1572      1.00000
      2      -4.7565      1.00000
      3      -2.7974      1.00000
      4      -1.1996      1.00000
      5      -0.1885      1.00000
      6       0.7474      1.00000
      7       2.3838      1.02354
      8       3.3886     -0.00001
      9       5.1007     -0.00000
     10       6.9122     -0.00000
     11       7.8914     -0.00000
     12       9.8712      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1572      1.00000
      2      -4.7565      1.00000
      3      -2.7974      1.00000
      4      -1.1996      1.00000
      5      -0.1885      1.00000
      6       0.7474      1.00000
      7       2.3838      1.02354
      8       3.3886     -0.00001
      9       5.1007     -0.00000
     10       6.9122     -0.00000
     11       7.8914     -0.00000
     12       9.8384      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8699      1.00000
      2      -3.8343      1.00000
      3      -2.5101      1.00000
      4      -2.4500      1.00000
      5      -0.8221      1.00000
      6       0.0395      1.00000
      7       2.4043      1.02828
      8       2.7707      0.22952
      9       5.2729     -0.00000
     10       5.7168     -0.00000
     11       8.5150      0.00000
     12       9.2999      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8699      1.00000
      2      -3.8343      1.00000
      3      -2.5101      1.00000
      4      -2.4500      1.00000
      5      -0.8221      1.00000
      6       0.0395      1.00000
      7       2.4043      1.02828
      8       2.7707      0.22952
      9       5.2729     -0.00000
     10       5.7168     -0.00000
     11       8.5150      0.00000
     12       9.4736      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8699      1.00000
      2      -3.8343      1.00000
      3      -2.5101      1.00000
      4      -2.4500      1.00000
      5      -0.8221      1.00000
      6       0.0395      1.00000
      7       2.4043      1.02828
      8       2.7707      0.22952
      9       5.2729     -0.00000
     10       5.7168     -0.00000
     11       8.5150      0.00000
     12       9.0694      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7514      1.00000
      2      -9.3701      1.00000
      3      -7.4063      1.00000
      4      -4.5409      1.00000
      5      -1.2719      1.00000
      6       2.7183      0.43463
      7       5.0454     -0.00000
      8       7.0356     -0.00000
      9       7.2158     -0.00000
     10      10.7249      0.00000
     11      10.8118      0.00000
     12      11.4089      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7514      1.00000
      2      -9.3701      1.00000
      3      -7.4063      1.00000
      4      -4.5409      1.00000
      5      -1.2719      1.00000
      6       2.7183      0.43463
      7       5.0454     -0.00000
      8       7.0356     -0.00000
      9       7.2158     -0.00000
     10      10.7249      0.00000
     11      10.8119      0.00000
     12      11.4107      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7514      1.00000
      2      -9.3701      1.00000
      3      -7.4063      1.00000
      4      -4.5409      1.00000
      5      -1.2719      1.00000
      6       2.7183      0.43463
      7       5.0454     -0.00000
      8       7.0356     -0.00000
      9       7.2158     -0.00000
     10      10.7249      0.00000
     11      10.8118      0.00000
     12      11.4093      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9184      1.00000
      2      -8.5333      1.00000
      3      -6.5648      1.00000
      4      -3.6868      1.00000
      5      -0.4404      1.00000
      6       3.4692     -0.00000
      7       5.7007     -0.00000
      8       7.1592     -0.00000
      9       7.7366     -0.00000
     10       8.1558     -0.00000
     11       8.5586      0.00000
     12       9.5640      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9184      1.00000
      2      -8.5333      1.00000
      3      -6.5648      1.00000
      4      -3.6868      1.00000
      5      -0.4404      1.00000
      6       3.4692     -0.00000
      7       5.7007     -0.00000
      8       7.1592     -0.00000
      9       7.7366     -0.00000
     10       8.1558     -0.00000
     11       8.5586      0.00000
     12       9.5645      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9184      1.00000
      2      -8.5333      1.00000
      3      -6.5648      1.00000
      4      -3.6868      1.00000
      5      -0.4404      1.00000
      6       3.4692     -0.00000
      7       5.7007     -0.00000
      8       7.1592     -0.00000
      9       7.7366     -0.00000
     10       8.1558     -0.00000
     11       8.5586      0.00000
     12       9.5630      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9184      1.00000
      2      -8.5333      1.00000
      3      -6.5648      1.00000
      4      -3.6868      1.00000
      5      -0.4404      1.00000
      6       3.4692     -0.00000
      7       5.7007     -0.00000
      8       7.1592     -0.00000
      9       7.7366     -0.00000
     10       8.1558     -0.00000
     11       8.5586      0.00000
     12       9.5642      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9184      1.00000
      2      -8.5333      1.00000
      3      -6.5648      1.00000
      4      -3.6868      1.00000
      5      -0.4404      1.00000
      6       3.4692     -0.00000
      7       5.7007     -0.00000
      8       7.1592     -0.00000
      9       7.7366     -0.00000
     10       8.1558     -0.00000
     11       8.5586      0.00000
     12       9.5638      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9184      1.00000
      2      -8.5333      1.00000
      3      -6.5648      1.00000
      4      -3.6868      1.00000
      5      -0.4404      1.00000
      6       3.4692     -0.00000
      7       5.7007     -0.00000
      8       7.1592     -0.00000
      9       7.7366     -0.00000
     10       8.1558     -0.00000
     11       8.5586      0.00000
     12       9.5714      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6674      1.00000
      2      -7.2760      1.00000
      3      -5.3018      1.00000
      4      -2.4164      1.00000
      5       0.7686      1.00000
      6       3.6426     -0.00000
      7       4.7427     -0.00000
      8       5.3611     -0.00000
      9       6.7175     -0.00000
     10       7.0885     -0.00000
     11       8.2112      0.00000
     12       8.9735      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6674      1.00000
      2      -7.2760      1.00000
      3      -5.3018      1.00000
      4      -2.4164      1.00000
      5       0.7686      1.00000
      6       3.6426     -0.00000
      7       4.7427     -0.00000
      8       5.3611     -0.00000
      9       6.7175     -0.00000
     10       7.0885     -0.00000
     11       8.2112      0.00000
     12       8.9735      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6674      1.00000
      2      -7.2760      1.00000
      3      -5.3018      1.00000
      4      -2.4164      1.00000
      5       0.7686      1.00000
      6       3.6426     -0.00000
      7       4.7427     -0.00000
      8       5.3611     -0.00000
      9       6.7175     -0.00000
     10       7.0885     -0.00000
     11       8.2112      0.00000
     12       8.9735      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6674      1.00000
      2      -7.2760      1.00000
      3      -5.3018      1.00000
      4      -2.4164      1.00000
      5       0.7686      1.00000
      6       3.6426     -0.00000
      7       4.7427     -0.00000
      8       5.3611     -0.00000
      9       6.7175     -0.00000
     10       7.0885     -0.00000
     11       8.2112      0.00000
     12       8.9735      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6674      1.00000
      2      -7.2760      1.00000
      3      -5.3018      1.00000
      4      -2.4164      1.00000
      5       0.7686      1.00000
      6       3.6426     -0.00000
      7       4.7427     -0.00000
      8       5.3611     -0.00000
      9       6.7175     -0.00000
     10       7.0885     -0.00000
     11       8.2112      0.00000
     12       8.9735      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6674      1.00000
      2      -7.2760      1.00000
      3      -5.3018      1.00000
      4      -2.4164      1.00000
      5       0.7686      1.00000
      6       3.6426     -0.00000
      7       4.7427     -0.00000
      8       5.3611     -0.00000
      9       6.7175     -0.00000
     10       7.0885     -0.00000
     11       8.2112      0.00000
     12       8.9735      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -6.9953      1.00000
      2      -5.5961      1.00000
      3      -3.6226      1.00000
      4      -0.8197      1.00000
      5       0.5252      1.00000
      6       1.9456      1.00000
      7       2.7102      0.46332
      8       3.9544     -0.00000
      9       6.0422     -0.00000
     10       6.6294     -0.00000
     11       7.6257     -0.00000
     12       8.7390      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.9953      1.00000
      2      -5.5961      1.00000
      3      -3.6226      1.00000
      4      -0.8197      1.00000
      5       0.5252      1.00000
      6       1.9456      1.00000
      7       2.7102      0.46332
      8       3.9544     -0.00000
      9       6.0422     -0.00000
     10       6.6294     -0.00000
     11       7.6257     -0.00000
     12       8.7411      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.9953      1.00000
      2      -5.5961      1.00000
      3      -3.6226      1.00000
      4      -0.8197      1.00000
      5       0.5252      1.00000
      6       1.9456      1.00000
      7       2.7102      0.46332
      8       3.9544     -0.00000
      9       6.0422     -0.00000
     10       6.6294     -0.00000
     11       7.6257     -0.00000
     12       8.7413      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -6.9953      1.00000
      2      -5.5961      1.00000
      3      -3.6226      1.00000
      4      -0.8197      1.00000
      5       0.5252      1.00000
      6       1.9456      1.00000
      7       2.7102      0.46332
      8       3.9544     -0.00000
      9       6.0422     -0.00000
     10       6.6294     -0.00000
     11       7.6257     -0.00000
     12       8.7415      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.9953      1.00000
      2      -5.5961      1.00000
      3      -3.6226      1.00000
      4      -0.8197      1.00000
      5       0.5252      1.00000
      6       1.9456      1.00000
      7       2.7102      0.46332
      8       3.9544     -0.00000
      9       6.0422     -0.00000
     10       6.6294     -0.00000
     11       7.6257     -0.00000
     12       8.7411      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.9953      1.00000
      2      -5.5961      1.00000
      3      -3.6226      1.00000
      4      -0.8197      1.00000
      5       0.5252      1.00000
      6       1.9456      1.00000
      7       2.7102      0.46332
      8       3.9544     -0.00000
      9       6.0422     -0.00000
     10       6.6294     -0.00000
     11       7.6257     -0.00000
     12       8.7416      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.8993      1.00000
      2      -3.5016      1.00000
      3      -2.3959      1.00000
      4      -1.6611      1.00000
      5      -0.9057      1.00000
      6       0.9831      1.00000
      7       1.7285      1.00000
      8       3.9285     -0.00000
      9       4.5150     -0.00000
     10       6.7148     -0.00000
     11       7.1700     -0.00000
     12       8.0561     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8993      1.00000
      2      -3.5016      1.00000
      3      -2.3959      1.00000
      4      -1.6611      1.00000
      5      -0.9057      1.00000
      6       0.9831      1.00000
      7       1.7285      1.00000
      8       3.9285     -0.00000
      9       4.5150     -0.00000
     10       6.7148     -0.00000
     11       7.1700     -0.00000
     12       8.0561     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.8993      1.00000
      2      -3.5016      1.00000
      3      -2.3959      1.00000
      4      -1.6611      1.00000
      5      -0.9057      1.00000
      6       0.9831      1.00000
      7       1.7285      1.00000
      8       3.9285     -0.00000
      9       4.5150     -0.00000
     10       6.7148     -0.00000
     11       7.1700     -0.00000
     12       8.0561     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.8993      1.00000
      2      -3.5016      1.00000
      3      -2.3959      1.00000
      4      -1.6611      1.00000
      5      -0.9057      1.00000
      6       0.9831      1.00000
      7       1.7285      1.00000
      8       3.9285     -0.00000
      9       4.5150     -0.00000
     10       6.7148     -0.00000
     11       7.1700     -0.00000
     12       8.0561     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8993      1.00000
      2      -3.5016      1.00000
      3      -2.3959      1.00000
      4      -1.6611      1.00000
      5      -0.9057      1.00000
      6       0.9831      1.00000
      7       1.7285      1.00000
      8       3.9285     -0.00000
      9       4.5150     -0.00000
     10       6.7148     -0.00000
     11       7.1700     -0.00000
     12       8.0561     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.8993      1.00000
      2      -3.5016      1.00000
      3      -2.3959      1.00000
      4      -1.6611      1.00000
      5      -0.9057      1.00000
      6       0.9831      1.00000
      7       1.7285      1.00000
      8       3.9285     -0.00000
      9       4.5150     -0.00000
     10       6.7148     -0.00000
     11       7.1700     -0.00000
     12       8.0561     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8761      1.00000
      2      -7.4857      1.00000
      3      -5.5122      1.00000
      4      -2.6259      1.00000
      5       0.5801      1.00000
      6       4.2546     -0.00000
      7       5.7261     -0.00000
      8       6.1814     -0.00000
      9       6.8405     -0.00000
     10       7.2033     -0.00000
     11       7.3340     -0.00000
     12       8.7150      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8761      1.00000
      2      -7.4857      1.00000
      3      -5.5122      1.00000
      4      -2.6259      1.00000
      5       0.5801      1.00000
      6       4.2546     -0.00000
      7       5.7261     -0.00000
      8       6.1814     -0.00000
      9       6.8405     -0.00000
     10       7.2033     -0.00000
     11       7.3340     -0.00000
     12       8.7150      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8761      1.00000
      2      -7.4857      1.00000
      3      -5.5122      1.00000
      4      -2.6259      1.00000
      5       0.5801      1.00000
      6       4.2546     -0.00000
      7       5.7261     -0.00000
      8       6.1814     -0.00000
      9       6.8405     -0.00000
     10       7.2033     -0.00000
     11       7.3340     -0.00000
     12       8.7150      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4140      1.00000
      2      -6.0161      1.00000
      3      -4.0400      1.00000
      4      -1.1735      1.00000
      5       1.7920      1.00000
      6       2.7729      0.22150
      7       4.0511     -0.00000
      8       4.8078     -0.00000
      9       5.6914     -0.00000
     10       5.9634     -0.00000
     11       6.6493     -0.00000
     12       7.7790     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4140      1.00000
      2      -6.0161      1.00000
      3      -4.0400      1.00000
      4      -1.1735      1.00000
      5       1.7920      1.00000
      6       2.7729      0.22150
      7       4.0511     -0.00000
      8       4.8078     -0.00000
      9       5.6914     -0.00000
     10       5.9634     -0.00000
     11       6.6493     -0.00000
     12       7.7790     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4140      1.00000
      2      -6.0161      1.00000
      3      -4.0400      1.00000
      4      -1.1735      1.00000
      5       1.7920      1.00000
      6       2.7729      0.22150
      7       4.0511     -0.00000
      8       4.8078     -0.00000
      9       5.6914     -0.00000
     10       5.9634     -0.00000
     11       6.6493     -0.00000
     12       7.7790     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4140      1.00000
      2      -6.0161      1.00000
      3      -4.0400      1.00000
      4      -1.1735      1.00000
      5       1.7920      1.00000
      6       2.7729      0.22150
      7       4.0511     -0.00000
      8       4.8078     -0.00000
      9       5.6914     -0.00000
     10       5.9634     -0.00000
     11       6.6493     -0.00000
     12       7.7790     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4140      1.00000
      2      -6.0161      1.00000
      3      -4.0400      1.00000
      4      -1.1735      1.00000
      5       1.7920      1.00000
      6       2.7729      0.22150
      7       4.0511     -0.00000
      8       4.8078     -0.00000
      9       5.6914     -0.00000
     10       5.9634     -0.00000
     11       6.6493     -0.00000
     12       7.7790     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4140      1.00000
      2      -6.0161      1.00000
      3      -4.0400      1.00000
      4      -1.1735      1.00000
      5       1.7920      1.00000
      6       2.7729      0.22150
      7       4.0511     -0.00000
      8       4.8078     -0.00000
      9       5.6914     -0.00000
     10       5.9634     -0.00000
     11       6.6493     -0.00000
     12       7.7790     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5289      1.00000
      2      -4.1261      1.00000
      3      -2.1739      1.00000
      4      -0.5844      1.00000
      5       0.4114      1.00000
      6       1.3454      1.00000
      7       2.9328     -0.03464
      8       3.7678     -0.00000
      9       4.4721     -0.00000
     10       5.4364     -0.00000
     11       6.2142     -0.00000
     12       7.6378     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5289      1.00000
      2      -4.1261      1.00000
      3      -2.1739      1.00000
      4      -0.5844      1.00000
      5       0.4114      1.00000
      6       1.3454      1.00000
      7       2.9328     -0.03464
      8       3.7678     -0.00000
      9       4.4721     -0.00000
     10       5.4364     -0.00000
     11       6.2142     -0.00000
     12       7.6374     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5289      1.00000
      2      -4.1261      1.00000
      3      -2.1739      1.00000
      4      -0.5844      1.00000
      5       0.4114      1.00000
      6       1.3454      1.00000
      7       2.9328     -0.03464
      8       3.7678     -0.00000
      9       4.4721     -0.00000
     10       5.4364     -0.00000
     11       6.2142     -0.00000
     12       7.6368     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5289      1.00000
      2      -4.1261      1.00000
      3      -2.1739      1.00000
      4      -0.5844      1.00000
      5       0.4114      1.00000
      6       1.3454      1.00000
      7       2.9328     -0.03464
      8       3.7678     -0.00000
      9       4.4721     -0.00000
     10       5.4364     -0.00000
     11       6.2142     -0.00000
     12       7.6368     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5289      1.00000
      2      -4.1261      1.00000
      3      -2.1739      1.00000
      4      -0.5844      1.00000
      5       0.4114      1.00000
      6       1.3454      1.00000
      7       2.9328     -0.03464
      8       3.7678     -0.00000
      9       4.4721     -0.00000
     10       5.4364     -0.00000
     11       6.2142     -0.00000
     12       7.6372     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5289      1.00000
      2      -4.1261      1.00000
      3      -2.1739      1.00000
      4      -0.5844      1.00000
      5       0.4114      1.00000
      6       1.3454      1.00000
      7       2.9328     -0.03464
      8       3.7678     -0.00000
      9       4.4721     -0.00000
     10       5.4364     -0.00000
     11       6.2142     -0.00000
     12       7.6367     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2454      1.00000
      2      -3.2040      1.00000
      3      -1.8776      1.00000
      4      -1.8357      1.00000
      5      -0.2221      1.00000
      6       0.6607      1.00000
      7       2.8961     -0.02209
      8       3.1369     -0.00443
      9       4.3124     -0.00000
     10       5.6339     -0.00000
     11       5.9940     -0.00000
     12       6.4602     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2454      1.00000
      2      -3.2040      1.00000
      3      -1.8776      1.00000
      4      -1.8357      1.00000
      5      -0.2221      1.00000
      6       0.6607      1.00000
      7       2.8961     -0.02209
      8       3.1369     -0.00443
      9       4.3124     -0.00000
     10       5.6339     -0.00000
     11       5.9940     -0.00000
     12       6.4602     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2454      1.00000
      2      -3.2040      1.00000
      3      -1.8776      1.00000
      4      -1.8357      1.00000
      5      -0.2221      1.00000
      6       0.6607      1.00000
      7       2.8961     -0.02209
      8       3.1369     -0.00443
      9       4.3124     -0.00000
     10       5.6339     -0.00000
     11       5.9940     -0.00000
     12       6.4602     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7389      1.00000
      2      -4.3353      1.00000
      3      -2.3724      1.00000
      4       0.3342      1.00000
      5       1.5757      1.00000
      6       1.8688      1.00000
      7       3.0195     -0.02352
      8       3.3080     -0.00008
      9       4.0348     -0.00000
     10       4.7970     -0.00000
     11       5.6264     -0.00000
     12       7.3143     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7389      1.00000
      2      -4.3353      1.00000
      3      -2.3724      1.00000
      4       0.3342      1.00000
      5       1.5757      1.00000
      6       1.8688      1.00000
      7       3.0195     -0.02352
      8       3.3080     -0.00008
      9       4.0348     -0.00000
     10       4.7970     -0.00000
     11       5.6264     -0.00000
     12       7.3143     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7389      1.00000
      2      -4.3353      1.00000
      3      -2.3724      1.00000
      4       0.3342      1.00000
      5       1.5757      1.00000
      6       1.8688      1.00000
      7       3.0195     -0.02352
      8       3.3080     -0.00008
      9       4.0348     -0.00000
     10       4.7970     -0.00000
     11       5.6264     -0.00000
     12       7.3143     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6429      1.00000
      2      -2.2499      1.00000
      3      -1.1516      1.00000
      4      -0.4545      1.00000
      5       0.3143      1.00000
      6       1.2385      1.00000
      7       2.1264      1.00018
      8       2.2992      1.00766
      9       3.5459     -0.00000
     10       4.8082     -0.00000
     11       5.4868     -0.00000
     12       5.7691     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6429      1.00000
      2      -2.2499      1.00000
      3      -1.1516      1.00000
      4      -0.4545      1.00000
      5       0.3143      1.00000
      6       1.2385      1.00000
      7       2.1264      1.00018
      8       2.2992      1.00766
      9       3.5459     -0.00000
     10       4.8082     -0.00000
     11       5.4868     -0.00000
     12       5.7691     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6429      1.00000
      2      -2.2499      1.00000
      3      -1.1516      1.00000
      4      -0.4545      1.00000
      5       0.3143      1.00000
      6       1.2385      1.00000
      7       2.1264      1.00018
      8       2.2992      1.00766
      9       3.5459     -0.00000
     10       4.8082     -0.00000
     11       5.4868     -0.00000
     12       5.7691     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6429      1.00000
      2      -2.2499      1.00000
      3      -1.1516      1.00000
      4      -0.4545      1.00000
      5       0.3143      1.00000
      6       1.2385      1.00000
      7       2.1264      1.00018
      8       2.2992      1.00766
      9       3.5459     -0.00000
     10       4.8082     -0.00000
     11       5.4868     -0.00000
     12       5.7691     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6429      1.00000
      2      -2.2499      1.00000
      3      -1.1516      1.00000
      4      -0.4545      1.00000
      5       0.3143      1.00000
      6       1.2385      1.00000
      7       2.1264      1.00018
      8       2.2992      1.00766
      9       3.5459     -0.00000
     10       4.8082     -0.00000
     11       5.4868     -0.00000
     12       5.7691     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6429      1.00000
      2      -2.2499      1.00000
      3      -1.1516      1.00000
      4      -0.4545      1.00000
      5       0.3143      1.00000
      6       1.2385      1.00000
      7       2.1264      1.00018
      8       2.2992      1.00766
      9       3.5459     -0.00000
     10       4.8082     -0.00000
     11       5.4868     -0.00000
     12       5.7691     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4058      1.00000
      2      -1.3286      1.00000
      3      -1.3283      1.00000
      4      -0.0598      1.00000
      5      -0.0513      1.00000
      6      -0.0136      1.00000
      7       1.6623      1.00000
      8       1.6645      1.00000
      9       3.1407     -0.00405
     10       4.9173     -0.00000
     11       5.2914     -0.00000
     12       5.2982     -0.00000
 Fermi energy:         2.7008382850

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3759      1.00000
      2      -9.9972      1.00000
      3      -8.0371      1.00000
      4      -5.1839      1.00000
      5      -1.9007      1.00000
      6       2.1117      1.00012
      7       4.5175     -0.00000
      8       6.5243     -0.00000
      9       6.7204     -0.00000
     10      10.8549      0.00000
     11      10.8619      0.00000
     12      15.5157      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1677      1.00000
      2      -9.7882      1.00000
      3      -7.8268      1.00000
      4      -4.9693      1.00000
      5      -1.6906      1.00000
      6       2.3179      1.01010
      7       4.6951     -0.00000
      8       6.6973     -0.00000
      9       6.8895     -0.00000
     10      10.9718      0.00000
     11      11.0096      0.00000
     12      12.6102      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1677      1.00000
      2      -9.7882      1.00000
      3      -7.8268      1.00000
      4      -4.9693      1.00000
      5      -1.6906      1.00000
      6       2.3179      1.01010
      7       4.6951     -0.00000
      8       6.6973     -0.00000
      9       6.8895     -0.00000
     10      10.9718      0.00000
     11      11.0096      0.00000
     12      12.6102      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1677      1.00000
      2      -9.7882      1.00000
      3      -7.8268      1.00000
      4      -4.9693      1.00000
      5      -1.6906      1.00000
      6       2.3179      1.01010
      7       4.6951     -0.00000
      8       6.6973     -0.00000
      9       6.8895     -0.00000
     10      10.9718      0.00000
     11      11.0096      0.00000
     12      12.6102      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5432      1.00000
      2      -9.1610      1.00000
      3      -7.1960      1.00000
      4      -4.3270      1.00000
      5      -1.0632      1.00000
      6       2.9119     -0.02929
      7       5.2161     -0.00000
      8       7.1851     -0.00000
      9       7.3617     -0.00000
     10       9.1018      0.00000
     11      10.0824      0.00000
     12      11.5034      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5432      1.00000
      2      -9.1610      1.00000
      3      -7.1960      1.00000
      4      -4.3270      1.00000
      5      -1.0632      1.00000
      6       2.9119     -0.02929
      7       5.2161     -0.00000
      8       7.1851     -0.00000
      9       7.3617     -0.00000
     10       9.1018      0.00000
     11      10.0824      0.00000
     12      11.5034      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5432      1.00000
      2      -9.1610      1.00000
      3      -7.1960      1.00000
      4      -4.3270      1.00000
      5      -1.0632      1.00000
      6       2.9119     -0.02929
      7       5.2161     -0.00000
      8       7.1851     -0.00000
      9       7.3617     -0.00000
     10       9.1018      0.00000
     11      10.0824      0.00000
     12      11.5034      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5016      1.00000
      2      -8.1145      1.00000
      3      -6.1439      1.00000
      4      -3.2616      1.00000
      5      -0.0308      1.00000
      6       3.7698     -0.00000
      7       5.3892     -0.00000
      8       6.2459     -0.00000
      9       6.7563     -0.00000
     10       8.0966     -0.00000
     11       8.2394      0.00000
     12       8.6173      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5016      1.00000
      2      -8.1145      1.00000
      3      -6.1439      1.00000
      4      -3.2616      1.00000
      5      -0.0308      1.00000
      6       3.7698     -0.00000
      7       5.3892     -0.00000
      8       6.2459     -0.00000
      9       6.7563     -0.00000
     10       8.0966     -0.00000
     11       8.2394      0.00000
     12       8.6173      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5016      1.00000
      2      -8.1145      1.00000
      3      -6.1439      1.00000
      4      -3.2616      1.00000
      5      -0.0308      1.00000
      6       3.7698     -0.00000
      7       5.3892     -0.00000
      8       6.2459     -0.00000
      9       6.7563     -0.00000
     10       8.0966     -0.00000
     11       8.2394      0.00000
     12       8.6173      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0409      1.00000
      2      -6.6465      1.00000
      3      -4.6709      1.00000
      4      -1.7958      1.00000
      5       1.2087      1.00000
      6       2.1849      1.00078
      7       3.4806     -0.00000
      8       5.2295     -0.00000
      9       5.4131     -0.00000
     10       7.3794     -0.00000
     11       7.8896     -0.00000
     12      10.2709      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0409      1.00000
      2      -6.6465      1.00000
      3      -4.6709      1.00000
      4      -1.7958      1.00000
      5       1.2087      1.00000
      6       2.1849      1.00078
      7       3.4806     -0.00000
      8       5.2295     -0.00000
      9       5.4131     -0.00000
     10       7.3794     -0.00000
     11       7.8896     -0.00000
     12      10.3561      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0409      1.00000
      2      -6.6465      1.00000
      3      -4.6709      1.00000
      4      -1.7958      1.00000
      5       1.2087      1.00000
      6       2.1849      1.00078
      7       3.4806     -0.00000
      8       5.2295     -0.00000
      9       5.4131     -0.00000
     10       7.3794     -0.00000
     11       7.8896     -0.00000
     12      10.2296      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1572      1.00000
      2      -4.7565      1.00000
      3      -2.7974      1.00000
      4      -1.1996      1.00000
      5      -0.1885      1.00000
      6       0.7474      1.00000
      7       2.3838      1.02353
      8       3.3886     -0.00001
      9       5.1007     -0.00000
     10       6.9121     -0.00000
     11       7.8914     -0.00000
     12       9.8769      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1572      1.00000
      2      -4.7565      1.00000
      3      -2.7974      1.00000
      4      -1.1996      1.00000
      5      -0.1885      1.00000
      6       0.7474      1.00000
      7       2.3838      1.02353
      8       3.3886     -0.00001
      9       5.1007     -0.00000
     10       6.9121     -0.00000
     11       7.8914     -0.00000
     12       9.7449      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1572      1.00000
      2      -4.7565      1.00000
      3      -2.7974      1.00000
      4      -1.1996      1.00000
      5      -0.1885      1.00000
      6       0.7474      1.00000
      7       2.3838      1.02353
      8       3.3886     -0.00001
      9       5.1007     -0.00000
     10       6.9121     -0.00000
     11       7.8914     -0.00000
     12       9.8496      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8699      1.00000
      2      -3.8343      1.00000
      3      -2.5101      1.00000
      4      -2.4500      1.00000
      5      -0.8221      1.00000
      6       0.0395      1.00000
      7       2.4043      1.02828
      8       2.7707      0.22954
      9       5.2729     -0.00000
     10       5.7168     -0.00000
     11       8.5150      0.00000
     12       9.0761      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8699      1.00000
      2      -3.8343      1.00000
      3      -2.5101      1.00000
      4      -2.4500      1.00000
      5      -0.8221      1.00000
      6       0.0395      1.00000
      7       2.4043      1.02828
      8       2.7707      0.22954
      9       5.2729     -0.00000
     10       5.7168     -0.00000
     11       8.5150      0.00000
     12       9.0876      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8699      1.00000
      2      -3.8343      1.00000
      3      -2.5101      1.00000
      4      -2.4500      1.00000
      5      -0.8221      1.00000
      6       0.0395      1.00000
      7       2.4043      1.02828
      8       2.7707      0.22954
      9       5.2729     -0.00000
     10       5.7168     -0.00000
     11       8.5150      0.00000
     12       9.0675      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7514      1.00000
      2      -9.3701      1.00000
      3      -7.4063      1.00000
      4      -4.5409      1.00000
      5      -1.2719      1.00000
      6       2.7183      0.43466
      7       5.0454     -0.00000
      8       7.0356     -0.00000
      9       7.2158     -0.00000
     10      10.7249      0.00000
     11      10.8118      0.00000
     12      11.4090      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7514      1.00000
      2      -9.3701      1.00000
      3      -7.4063      1.00000
      4      -4.5409      1.00000
      5      -1.2719      1.00000
      6       2.7183      0.43466
      7       5.0454     -0.00000
      8       7.0356     -0.00000
      9       7.2158     -0.00000
     10      10.7249      0.00000
     11      10.8118      0.00000
     12      11.4091      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7514      1.00000
      2      -9.3701      1.00000
      3      -7.4063      1.00000
      4      -4.5409      1.00000
      5      -1.2719      1.00000
      6       2.7183      0.43466
      7       5.0454     -0.00000
      8       7.0356     -0.00000
      9       7.2158     -0.00000
     10      10.7249      0.00000
     11      10.8119      0.00000
     12      11.4105      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9184      1.00000
      2      -8.5333      1.00000
      3      -6.5648      1.00000
      4      -3.6868      1.00000
      5      -0.4404      1.00000
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      8       7.1591     -0.00000
      9       7.7365     -0.00000
     10       8.1558     -0.00000
     11       8.5586      0.00000
     12       9.5625      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9184      1.00000
      2      -8.5333      1.00000
      3      -6.5648      1.00000
      4      -3.6868      1.00000
      5      -0.4404      1.00000
      6       3.4692     -0.00000
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      8       7.1591     -0.00000
      9       7.7365     -0.00000
     10       8.1558     -0.00000
     11       8.5586      0.00000
     12       9.5625      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9184      1.00000
      2      -8.5333      1.00000
      3      -6.5648      1.00000
      4      -3.6868      1.00000
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      8       7.1591     -0.00000
      9       7.7365     -0.00000
     10       8.1558     -0.00000
     11       8.5586      0.00000
     12       9.5625      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9184      1.00000
      2      -8.5333      1.00000
      3      -6.5648      1.00000
      4      -3.6868      1.00000
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      9       7.7365     -0.00000
     10       8.1558     -0.00000
     11       8.5586      0.00000
     12       9.5625      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9184      1.00000
      2      -8.5333      1.00000
      3      -6.5648      1.00000
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      8       7.1591     -0.00000
      9       7.7365     -0.00000
     10       8.1558     -0.00000
     11       8.5586      0.00000
     12       9.5625      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9184      1.00000
      2      -8.5333      1.00000
      3      -6.5648      1.00000
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      6       3.4692     -0.00000
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      8       7.1591     -0.00000
      9       7.7365     -0.00000
     10       8.1558     -0.00000
     11       8.5586      0.00000
     12       9.5625      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6674      1.00000
      2      -7.2760      1.00000
      3      -5.3018      1.00000
      4      -2.4165      1.00000
      5       0.7686      1.00000
      6       3.6426     -0.00000
      7       4.7427     -0.00000
      8       5.3611     -0.00000
      9       6.7175     -0.00000
     10       7.0885     -0.00000
     11       8.2112      0.00000
     12       8.9702      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6674      1.00000
      2      -7.2760      1.00000
      3      -5.3018      1.00000
      4      -2.4165      1.00000
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      9       6.7175     -0.00000
     10       7.0885     -0.00000
     11       8.2112      0.00000
     12       8.9702      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6674      1.00000
      2      -7.2760      1.00000
      3      -5.3018      1.00000
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      8       5.3611     -0.00000
      9       6.7175     -0.00000
     10       7.0885     -0.00000
     11       8.2112      0.00000
     12       8.9702      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6674      1.00000
      2      -7.2760      1.00000
      3      -5.3018      1.00000
      4      -2.4165      1.00000
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      8       5.3611     -0.00000
      9       6.7175     -0.00000
     10       7.0885     -0.00000
     11       8.2112      0.00000
     12       8.9702      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6674      1.00000
      2      -7.2760      1.00000
      3      -5.3018      1.00000
      4      -2.4165      1.00000
      5       0.7686      1.00000
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      8       5.3611     -0.00000
      9       6.7175     -0.00000
     10       7.0885     -0.00000
     11       8.2112      0.00000
     12       8.9702      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6674      1.00000
      2      -7.2760      1.00000
      3      -5.3018      1.00000
      4      -2.4165      1.00000
      5       0.7686      1.00000
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      8       5.3611     -0.00000
      9       6.7175     -0.00000
     10       7.0885     -0.00000
     11       8.2112      0.00000
     12       8.9702      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -6.9953      1.00000
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      3      -3.6226      1.00000
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     10       6.6294     -0.00000
     11       7.6256     -0.00000
     12       8.5813      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.9953      1.00000
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      3      -3.6226      1.00000
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     10       6.6294     -0.00000
     11       7.6256     -0.00000
     12       8.5817      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.9953      1.00000
      2      -5.5961      1.00000
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      8       3.9544     -0.00000
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     10       6.6294     -0.00000
     11       7.6256     -0.00000
     12       8.5819      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -6.9953      1.00000
      2      -5.5961      1.00000
      3      -3.6226      1.00000
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      8       3.9544     -0.00000
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     10       6.6294     -0.00000
     11       7.6256     -0.00000
     12       8.5886      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.9953      1.00000
      2      -5.5961      1.00000
      3      -3.6226      1.00000
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      8       3.9544     -0.00000
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     10       6.6294     -0.00000
     11       7.6256     -0.00000
     12       8.5870      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.9953      1.00000
      2      -5.5961      1.00000
      3      -3.6226      1.00000
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      8       3.9544     -0.00000
      9       6.0422     -0.00000
     10       6.6294     -0.00000
     11       7.6256     -0.00000
     12       8.5819      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.8993      1.00000
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      3      -2.3959      1.00000
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     10       6.7148     -0.00000
     11       7.1700     -0.00000
     12       8.0561     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8993      1.00000
      2      -3.5016      1.00000
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     10       6.7148     -0.00000
     11       7.1700     -0.00000
     12       8.0561     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.8993      1.00000
      2      -3.5016      1.00000
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     10       6.7148     -0.00000
     11       7.1700     -0.00000
     12       8.0561     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.8993      1.00000
      2      -3.5016      1.00000
      3      -2.3959      1.00000
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     10       6.7148     -0.00000
     11       7.1700     -0.00000
     12       8.0561     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8993      1.00000
      2      -3.5016      1.00000
      3      -2.3959      1.00000
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     10       6.7148     -0.00000
     11       7.1700     -0.00000
     12       8.0561     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.8993      1.00000
      2      -3.5016      1.00000
      3      -2.3959      1.00000
      4      -1.6611      1.00000
      5      -0.9057      1.00000
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      8       3.9285     -0.00000
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     10       6.7148     -0.00000
     11       7.1700     -0.00000
     12       8.0561     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8761      1.00000
      2      -7.4857      1.00000
      3      -5.5122      1.00000
      4      -2.6259      1.00000
      5       0.5801      1.00000
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      8       6.1814     -0.00000
      9       6.8405     -0.00000
     10       7.2033     -0.00000
     11       7.3340     -0.00000
     12       8.7150      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8761      1.00000
      2      -7.4857      1.00000
      3      -5.5122      1.00000
      4      -2.6259      1.00000
      5       0.5801      1.00000
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      8       6.1814     -0.00000
      9       6.8405     -0.00000
     10       7.2033     -0.00000
     11       7.3340     -0.00000
     12       8.7150      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8761      1.00000
      2      -7.4857      1.00000
      3      -5.5122      1.00000
      4      -2.6259      1.00000
      5       0.5801      1.00000
      6       4.2546     -0.00000
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      8       6.1814     -0.00000
      9       6.8405     -0.00000
     10       7.2033     -0.00000
     11       7.3340     -0.00000
     12       8.7150      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4140      1.00000
      2      -6.0161      1.00000
      3      -4.0400      1.00000
      4      -1.1735      1.00000
      5       1.7920      1.00000
      6       2.7729      0.22153
      7       4.0511     -0.00000
      8       4.8078     -0.00000
      9       5.6914     -0.00000
     10       5.9634     -0.00000
     11       6.6492     -0.00000
     12       7.7790     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4140      1.00000
      2      -6.0161      1.00000
      3      -4.0400      1.00000
      4      -1.1735      1.00000
      5       1.7920      1.00000
      6       2.7729      0.22153
      7       4.0511     -0.00000
      8       4.8078     -0.00000
      9       5.6914     -0.00000
     10       5.9634     -0.00000
     11       6.6493     -0.00000
     12       7.7790     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4140      1.00000
      2      -6.0161      1.00000
      3      -4.0400      1.00000
      4      -1.1735      1.00000
      5       1.7920      1.00000
      6       2.7729      0.22153
      7       4.0511     -0.00000
      8       4.8078     -0.00000
      9       5.6914     -0.00000
     10       5.9634     -0.00000
     11       6.6493     -0.00000
     12       7.7790     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4140      1.00000
      2      -6.0161      1.00000
      3      -4.0400      1.00000
      4      -1.1735      1.00000
      5       1.7920      1.00000
      6       2.7729      0.22153
      7       4.0511     -0.00000
      8       4.8078     -0.00000
      9       5.6914     -0.00000
     10       5.9634     -0.00000
     11       6.6493     -0.00000
     12       7.7790     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4140      1.00000
      2      -6.0161      1.00000
      3      -4.0400      1.00000
      4      -1.1735      1.00000
      5       1.7920      1.00000
      6       2.7729      0.22153
      7       4.0511     -0.00000
      8       4.8078     -0.00000
      9       5.6914     -0.00000
     10       5.9634     -0.00000
     11       6.6492     -0.00000
     12       7.7790     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4140      1.00000
      2      -6.0161      1.00000
      3      -4.0400      1.00000
      4      -1.1735      1.00000
      5       1.7920      1.00000
      6       2.7729      0.22153
      7       4.0511     -0.00000
      8       4.8078     -0.00000
      9       5.6914     -0.00000
     10       5.9634     -0.00000
     11       6.6493     -0.00000
     12       7.7790     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5289      1.00000
      2      -4.1261      1.00000
      3      -2.1739      1.00000
      4      -0.5844      1.00000
      5       0.4114      1.00000
      6       1.3454      1.00000
      7       2.9328     -0.03464
      8       3.7678     -0.00000
      9       4.4721     -0.00000
     10       5.4364     -0.00000
     11       6.2142     -0.00000
     12       7.6383     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5289      1.00000
      2      -4.1261      1.00000
      3      -2.1739      1.00000
      4      -0.5844      1.00000
      5       0.4114      1.00000
      6       1.3454      1.00000
      7       2.9328     -0.03464
      8       3.7678     -0.00000
      9       4.4721     -0.00000
     10       5.4364     -0.00000
     11       6.2142     -0.00000
     12       7.6384     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5289      1.00000
      2      -4.1261      1.00000
      3      -2.1739      1.00000
      4      -0.5844      1.00000
      5       0.4114      1.00000
      6       1.3454      1.00000
      7       2.9328     -0.03464
      8       3.7678     -0.00000
      9       4.4721     -0.00000
     10       5.4364     -0.00000
     11       6.2142     -0.00000
     12       7.6389     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5289      1.00000
      2      -4.1261      1.00000
      3      -2.1739      1.00000
      4      -0.5844      1.00000
      5       0.4114      1.00000
      6       1.3454      1.00000
      7       2.9328     -0.03464
      8       3.7678     -0.00000
      9       4.4721     -0.00000
     10       5.4364     -0.00000
     11       6.2142     -0.00000
     12       7.6388     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5289      1.00000
      2      -4.1261      1.00000
      3      -2.1739      1.00000
      4      -0.5844      1.00000
      5       0.4114      1.00000
      6       1.3454      1.00000
      7       2.9328     -0.03464
      8       3.7678     -0.00000
      9       4.4721     -0.00000
     10       5.4364     -0.00000
     11       6.2142     -0.00000
     12       7.6391     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5289      1.00000
      2      -4.1261      1.00000
      3      -2.1739      1.00000
      4      -0.5844      1.00000
      5       0.4114      1.00000
      6       1.3454      1.00000
      7       2.9328     -0.03464
      8       3.7678     -0.00000
      9       4.4721     -0.00000
     10       5.4364     -0.00000
     11       6.2142     -0.00000
     12       7.6386     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2455      1.00000
      2      -3.2040      1.00000
      3      -1.8776      1.00000
      4      -1.8357      1.00000
      5      -0.2221      1.00000
      6       0.6607      1.00000
      7       2.8961     -0.02209
      8       3.1369     -0.00443
      9       4.3124     -0.00000
     10       5.6339     -0.00000
     11       5.9940     -0.00000
     12       6.4602     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2455      1.00000
      2      -3.2040      1.00000
      3      -1.8776      1.00000
      4      -1.8357      1.00000
      5      -0.2221      1.00000
      6       0.6607      1.00000
      7       2.8961     -0.02209
      8       3.1369     -0.00443
      9       4.3124     -0.00000
     10       5.6339     -0.00000
     11       5.9940     -0.00000
     12       6.4602     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2455      1.00000
      2      -3.2040      1.00000
      3      -1.8777      1.00000
      4      -1.8357      1.00000
      5      -0.2221      1.00000
      6       0.6607      1.00000
      7       2.8961     -0.02209
      8       3.1369     -0.00443
      9       4.3124     -0.00000
     10       5.6339     -0.00000
     11       5.9940     -0.00000
     12       6.4602     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7389      1.00000
      2      -4.3353      1.00000
      3      -2.3725      1.00000
      4       0.3342      1.00000
      5       1.5757      1.00000
      6       1.8688      1.00000
      7       3.0195     -0.02352
      8       3.3080     -0.00008
      9       4.0348     -0.00000
     10       4.7970     -0.00000
     11       5.6264     -0.00000
     12       7.3143     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7389      1.00000
      2      -4.3353      1.00000
      3      -2.3725      1.00000
      4       0.3342      1.00000
      5       1.5757      1.00000
      6       1.8688      1.00000
      7       3.0195     -0.02352
      8       3.3080     -0.00008
      9       4.0348     -0.00000
     10       4.7970     -0.00000
     11       5.6264     -0.00000
     12       7.3143     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7389      1.00000
      2      -4.3353      1.00000
      3      -2.3725      1.00000
      4       0.3342      1.00000
      5       1.5757      1.00000
      6       1.8688      1.00000
      7       3.0195     -0.02352
      8       3.3080     -0.00008
      9       4.0348     -0.00000
     10       4.7970     -0.00000
     11       5.6264     -0.00000
     12       7.3143     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6429      1.00000
      2      -2.2499      1.00000
      3      -1.1516      1.00000
      4      -0.4545      1.00000
      5       0.3143      1.00000
      6       1.2385      1.00000
      7       2.1264      1.00018
      8       2.2992      1.00766
      9       3.5459     -0.00000
     10       4.8082     -0.00000
     11       5.4868     -0.00000
     12       5.7691     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6429      1.00000
      2      -2.2499      1.00000
      3      -1.1516      1.00000
      4      -0.4545      1.00000
      5       0.3143      1.00000
      6       1.2385      1.00000
      7       2.1264      1.00018
      8       2.2992      1.00766
      9       3.5459     -0.00000
     10       4.8082     -0.00000
     11       5.4868     -0.00000
     12       5.7691     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6429      1.00000
      2      -2.2499      1.00000
      3      -1.1516      1.00000
      4      -0.4545      1.00000
      5       0.3143      1.00000
      6       1.2385      1.00000
      7       2.1264      1.00018
      8       2.2992      1.00766
      9       3.5459     -0.00000
     10       4.8082     -0.00000
     11       5.4868     -0.00000
     12       5.7691     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6429      1.00000
      2      -2.2499      1.00000
      3      -1.1516      1.00000
      4      -0.4545      1.00000
      5       0.3143      1.00000
      6       1.2385      1.00000
      7       2.1264      1.00018
      8       2.2992      1.00766
      9       3.5459     -0.00000
     10       4.8082     -0.00000
     11       5.4868     -0.00000
     12       5.7691     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6429      1.00000
      2      -2.2499      1.00000
      3      -1.1516      1.00000
      4      -0.4545      1.00000
      5       0.3143      1.00000
      6       1.2385      1.00000
      7       2.1264      1.00018
      8       2.2992      1.00766
      9       3.5459     -0.00000
     10       4.8082     -0.00000
     11       5.4868     -0.00000
     12       5.7691     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6429      1.00000
      2      -2.2499      1.00000
      3      -1.1516      1.00000
      4      -0.4545      1.00000
      5       0.3143      1.00000
      6       1.2385      1.00000
      7       2.1264      1.00018
      8       2.2992      1.00766
      9       3.5459     -0.00000
     10       4.8082     -0.00000
     11       5.4868     -0.00000
     12       5.7691     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4058      1.00000
      2      -1.3286      1.00000
      3      -1.3283      1.00000
      4      -0.0598      1.00000
      5      -0.0513      1.00000
      6      -0.0136      1.00000
      7       1.6623      1.00000
      8       1.6645      1.00000
      9       3.1407     -0.00405
     10       4.9173     -0.00000
     11       5.2914     -0.00000
     12       5.2982     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.085  13.802   0.000  -0.002  -0.000   0.000  -0.007  -0.000
 13.802  23.557   0.000  -0.004  -0.000   0.000  -0.011  -0.000
  0.000   0.000   1.879   0.000   0.000   5.468   0.000   0.000
 -0.002  -0.004   0.000   1.880  -0.000   0.000   5.471  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468   0.000   0.000  15.774   0.000   0.000
 -0.007  -0.011   0.000   5.471  -0.000   0.000  15.782  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.085  13.802   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.802  23.557   0.000  -0.004   0.000   0.000  -0.011   0.000
  0.000   0.000   1.879   0.000   0.000   5.468   0.000   0.000
 -0.002  -0.004   0.000   1.880  -0.000   0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468   0.000   0.000  15.774   0.000   0.000
 -0.007  -0.011   0.000   5.471  -0.000   0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
116.086 -62.002   0.000  -0.178   0.000  -0.000  -0.008  -0.000
-62.002  33.116  -0.000   0.086  -0.000   0.000   0.006   0.000
  0.000  -0.000   2.109  -0.000  -0.000  -0.327   0.000   0.000
 -0.178   0.086  -0.000   1.651   0.000   0.000  -0.254  -0.000
  0.000  -0.000  -0.000   0.000   2.109   0.000  -0.000  -0.327
 -0.000   0.000  -0.327   0.000   0.000   0.051  -0.000  -0.000
 -0.008   0.006   0.000  -0.254  -0.000  -0.000   0.039   0.000
 -0.000   0.000   0.000  -0.000  -0.327  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0014: real time      0.0015
    FORHF :  cpu time    262.6107: real time    264.4799
    FORNL :  cpu time      0.3723: real time      0.3773
    FORCOR:  cpu time      1.8847: real time      1.8955
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.173E-06 0.558E-07 0.156E+03   0.465E-13 0.282E-13 -.155E+03   -.100E-06 -.234E-06 -.108E+01
   -.356E-06 -.429E-06 0.534E+02   -.147E-12 -.868E-13 -.532E+02   0.465E-06 0.286E-06 -.210E+00
   0.360E-06 -.112E-05 -.532E+02   0.143E-12 0.913E-13 0.530E+02   -.598E-06 0.119E-05 0.174E+00
   0.146E-05 0.115E-06 -.156E+03   -.415E-13 -.279E-13 0.155E+03   -.128E-05 -.172E-06 0.114E+01
 -----------------------------------------------------------------------------------------------
   0.216E-05 -.115E-05 -.889E-02   0.721E-15 0.484E-14 0.000E+00   -.152E-05 0.106E-05 0.235E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000     -0.000000      0.037168
      1.42873      0.82488      2.35621        -0.000000     -0.000000     -0.006851
      2.85746      1.64976      4.63996         0.000000      0.000000     -0.018821
      0.00000      0.00000      6.98746        -0.000000     -0.000000     -0.011496
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000000      0.016437


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.94436543 eV

  energy  without entropy=      -10.94047765  energy(sigma->0) =      -10.94306950
 
 d Force = 0.9796043E-04[ 0.915E-04, 0.104E-03]  d Energy = 0.1168007E-03-0.188E-04
 d Force =-0.7744409E+00[-0.775E+00,-0.774E+00]  d Ewald  =-0.7744409E+00 0.895E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.8668: real time      1.8779


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.257E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   4.6487
 eigenvalue spectrum of G is  4.6487


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0054: real time      0.0531
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0486: real time      0.0488
    POTLOK:  cpu time      1.8659: real time      1.8774
    EDDIAG:  cpu time    320.7649: real time    323.4738
    CHARGE:  cpu time      0.2010: real time      0.2027
 writing wavefunctions
     LOOP+:  cpu time   3816.8670: real time   3848.7825


--------------------------------------- Iteration     11(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6432: real time      0.6492
    SETDIJ:  cpu time      1.2321: real time      1.2376
    TRIAL :  cpu time    320.5218: real time    323.1690
    CORREC:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.2012: real time      0.2029
    --------------------------------------------
      LOOP:  cpu time    322.6086: real time    325.2696

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1188319E-03  (-0.5554531E-04)
 number of electron      12.0000000 magnetization      -0.0000065
 augmentation part       -0.0010772 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       281.64565227
  -Hartree energ DENC   =      -513.20991534
  -exchange      EXHF   =        26.52141685
  -V(xc)+E(xc)   XCENC  =       -66.88147769
  PAW double counting   =     81257.69508263   -81176.93080747
  entropy T*S    EENTRO =        -0.00386290
  eigenvalues    EBANDS =       -34.68975841
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94423988 eV

  energy without entropy =      -10.94037698  energy(sigma->0) =      -10.94295225
  exchange ACFDT corr.  =        -0.00494901  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6437: real time      0.6490
    SETDIJ:  cpu time      1.2323: real time      1.2380
    TRIAL :  cpu time    320.5470: real time    323.1743
    CORREC:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.2019: real time      0.2036
    --------------------------------------------
      LOOP:  cpu time    322.6285: real time    325.2685

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4164501E-04  (-0.3799517E-04)
 number of electron      12.0000000 magnetization      -0.0000064
 augmentation part       -0.0010779 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       281.64565227
  -Hartree energ DENC   =      -513.16369069
  -exchange      EXHF   =        26.52094902
  -V(xc)+E(xc)   XCENC  =       -66.88163240
  PAW double counting   =     81256.89217442   -81176.12790155
  entropy T*S    EENTRO =        -0.00386082
  eigenvalues    EBANDS =       -34.73540286
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94428153 eV

  energy without entropy =      -10.94042071  energy(sigma->0) =      -10.94299459
  exchange ACFDT corr.  =        -0.00494669  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6432: real time      0.6490
    SETDIJ:  cpu time      1.2301: real time      1.2354
    TRIAL :  cpu time    320.9531: real time    323.5864
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2014: real time      0.2032
    --------------------------------------------
      LOOP:  cpu time    323.0315: real time    325.6776

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2631788E-04  (-0.1716597E-04)
 number of electron      12.0000000 magnetization      -0.0000062
 augmentation part       -0.0010799 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       281.64565227
  -Hartree energ DENC   =      -513.12907816
  -exchange      EXHF   =        26.52051491
  -V(xc)+E(xc)   XCENC  =       -66.88177387
  PAW double counting   =     81255.91960670   -81175.15532987
  entropy T*S    EENTRO =        -0.00386083
  eigenvalues    EBANDS =       -34.76947216
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94430785 eV

  energy without entropy =      -10.94044701  energy(sigma->0) =      -10.94302090
  exchange ACFDT corr.  =        -0.00494621  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6439: real time      0.6494
    SETDIJ:  cpu time      1.2322: real time      1.2373
    TRIAL :  cpu time    320.5539: real time    323.1692
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2014: real time      0.2030
    --------------------------------------------
      LOOP:  cpu time    322.6350: real time    325.2627

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1050191E-04  (-0.6456006E-05)
 number of electron      12.0000000 magnetization      -0.0000061
 augmentation part       -0.0010820 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       281.64565227
  -Hartree energ DENC   =      -513.12746593
  -exchange      EXHF   =        26.52035653
  -V(xc)+E(xc)   XCENC  =       -66.88182651
  PAW double counting   =     81255.36826877   -81174.60402345
  entropy T*S    EENTRO =        -0.00386163
  eigenvalues    EBANDS =       -34.77085235
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94431835 eV

  energy without entropy =      -10.94045672  energy(sigma->0) =      -10.94303114
  exchange ACFDT corr.  =        -0.00494836  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6437: real time      0.6492
    SETDIJ:  cpu time      1.2296: real time      1.2348
    TRIAL :  cpu time    321.2596: real time    323.8785
    CORREC:  cpu time      0.0031: real time      0.0031
    EDDIAG:  cpu time    320.8865: real time    323.5694
    CHARGE:  cpu time      0.2007: real time      0.2025
    --------------------------------------------
      LOOP:  cpu time    644.2240: real time    649.5384

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4009096E-05  (-0.3195374E-05)
 number of electron      12.0000000 magnetization      -0.0000059
 augmentation part       -0.0010831 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       281.64565227
  -Hartree energ DENC   =      -513.14188588
  -exchange      EXHF   =        26.52048683
  -V(xc)+E(xc)   XCENC  =       -66.88181114
  PAW double counting   =     81255.64507429   -81174.88084726
  entropy T*S    EENTRO =        -0.00386188
  eigenvalues    EBANDS =       -34.75647707
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94432236 eV

  energy without entropy =      -10.94046047  energy(sigma->0) =      -10.94303506
  exchange ACFDT corr.  =        -0.00495099  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   1.0459


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4515       2 -70.3570       3 -70.3606       4 -70.4526
 
 
 
 E-fermi :   2.7018     XC(G=0):  -4.7751     alpha+bet : -8.1680

 Fermi energy:         2.7017888766

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3756      1.00000
      2      -9.9972      1.00000
      3      -8.0378      1.00000
      4      -5.1868      1.00000
      5      -1.9023      1.00000
      6       2.1078      1.00011
      7       4.5167     -0.00000
      8       6.5245     -0.00000
      9       6.7185     -0.00000
     10      10.8547      0.00000
     11      10.8603      0.00000
     12      15.5178      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1674      1.00000
      2      -9.7882      1.00000
      3      -7.8276      1.00000
      4      -4.9722      1.00000
      5      -1.6923      1.00000
      6       2.3141      1.00988
      7       4.6943     -0.00000
      8       6.6975     -0.00000
      9       6.8876     -0.00000
     10      10.9705      0.00000
     11      11.0092      0.00000
     12      12.6102      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1674      1.00000
      2      -9.7882      1.00000
      3      -7.8276      1.00000
      4      -4.9722      1.00000
      5      -1.6923      1.00000
      6       2.3141      1.00988
      7       4.6943     -0.00000
      8       6.6975     -0.00000
      9       6.8876     -0.00000
     10      10.9705      0.00000
     11      11.0092      0.00000
     12      12.6102      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1674      1.00000
      2      -9.7882      1.00000
      3      -7.8276      1.00000
      4      -4.9722      1.00000
      5      -1.6923      1.00000
      6       2.3141      1.00988
      7       4.6943     -0.00000
      8       6.6975     -0.00000
      9       6.8876     -0.00000
     10      10.9705      0.00000
     11      11.0092      0.00000
     12      12.6102      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5429      1.00000
      2      -9.1610      1.00000
      3      -7.1967      1.00000
      4      -4.3298      1.00000
      5      -1.0648      1.00000
      6       2.9084     -0.02865
      7       5.2154     -0.00000
      8       7.1853     -0.00000
      9       7.3601     -0.00000
     10       9.1020      0.00000
     11      10.0823      0.00000
     12      11.4982      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5429      1.00000
      2      -9.1610      1.00000
      3      -7.1967      1.00000
      4      -4.3298      1.00000
      5      -1.0648      1.00000
      6       2.9084     -0.02865
      7       5.2154     -0.00000
      8       7.1853     -0.00000
      9       7.3601     -0.00000
     10       9.1020      0.00000
     11      10.0823      0.00000
     12      11.4976      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5429      1.00000
      2      -9.1610      1.00000
      3      -7.1967      1.00000
      4      -4.3298      1.00000
      5      -1.0648      1.00000
      6       2.9084     -0.02865
      7       5.2154     -0.00000
      8       7.1853     -0.00000
      9       7.3601     -0.00000
     10       9.1020      0.00000
     11      10.0823      0.00000
     12      11.4976      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5013      1.00000
      2      -8.1145      1.00000
      3      -6.1446      1.00000
      4      -3.2644      1.00000
      5      -0.0324      1.00000
      6       3.7669     -0.00000
      7       5.3893     -0.00000
      8       6.2456     -0.00000
      9       6.7560     -0.00000
     10       8.0966     -0.00000
     11       8.2387      0.00000
     12       8.6158      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5013      1.00000
      2      -8.1145      1.00000
      3      -6.1446      1.00000
      4      -3.2644      1.00000
      5      -0.0324      1.00000
      6       3.7669     -0.00000
      7       5.3893     -0.00000
      8       6.2456     -0.00000
      9       6.7560     -0.00000
     10       8.0966     -0.00000
     11       8.2387      0.00000
     12       8.6158      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5013      1.00000
      2      -8.1145      1.00000
      3      -6.1446      1.00000
      4      -3.2644      1.00000
      5      -0.0324      1.00000
      6       3.7669     -0.00000
      7       5.3893     -0.00000
      8       6.2456     -0.00000
      9       6.7560     -0.00000
     10       8.0966     -0.00000
     11       8.2387      0.00000
     12       8.6158      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0405      1.00000
      2      -6.6464      1.00000
      3      -4.6715      1.00000
      4      -1.7985      1.00000
      5       1.2076      1.00000
      6       2.1852      1.00081
      7       3.4806     -0.00000
      8       5.2283     -0.00000
      9       5.4105     -0.00000
     10       7.3788     -0.00000
     11       7.8869     -0.00000
     12      10.3590      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0405      1.00000
      2      -6.6464      1.00000
      3      -4.6715      1.00000
      4      -1.7985      1.00000
      5       1.2076      1.00000
      6       2.1852      1.00081
      7       3.4806     -0.00000
      8       5.2283     -0.00000
      9       5.4105     -0.00000
     10       7.3788     -0.00000
     11       7.8869     -0.00000
     12      10.3688      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0405      1.00000
      2      -6.6464      1.00000
      3      -4.6715      1.00000
      4      -1.7985      1.00000
      5       1.2076      1.00000
      6       2.1852      1.00081
      7       3.4806     -0.00000
      8       5.2283     -0.00000
      9       5.4105     -0.00000
     10       7.3788     -0.00000
     11       7.8869     -0.00000
     12      10.3850      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1567      1.00000
      2      -4.7565      1.00000
      3      -2.7980      1.00000
      4      -1.1991      1.00000
      5      -0.1898      1.00000
      6       0.7463      1.00000
      7       2.3832      1.02361
      8       3.3871     -0.00001
      9       5.0981     -0.00000
     10       6.9090     -0.00000
     11       7.8899     -0.00000
     12       9.8841      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1567      1.00000
      2      -4.7565      1.00000
      3      -2.7980      1.00000
      4      -1.1991      1.00000
      5      -0.1898      1.00000
      6       0.7463      1.00000
      7       2.3832      1.02361
      8       3.3871     -0.00001
      9       5.0981     -0.00000
     10       6.9090     -0.00000
     11       7.8899     -0.00000
     12       9.8653      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1567      1.00000
      2      -4.7565      1.00000
      3      -2.7980      1.00000
      4      -1.1991      1.00000
      5      -0.1898      1.00000
      6       0.7463      1.00000
      7       2.3832      1.02361
      8       3.3871     -0.00001
      9       5.0981     -0.00000
     10       6.9090     -0.00000
     11       7.8899     -0.00000
     12       9.8198      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8693      1.00000
      2      -3.8336      1.00000
      3      -2.5101      1.00000
      4      -2.4497      1.00000
      5      -0.8226      1.00000
      6       0.0388      1.00000
      7       2.4021      1.02791
      8       2.7675      0.23338
      9       5.2719     -0.00000
     10       5.7148     -0.00000
     11       8.5118      0.00000
     12       9.2598      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8693      1.00000
      2      -3.8336      1.00000
      3      -2.5101      1.00000
      4      -2.4497      1.00000
      5      -0.8226      1.00000
      6       0.0388      1.00000
      7       2.4021      1.02791
      8       2.7675      0.23339
      9       5.2719     -0.00000
     10       5.7148     -0.00000
     11       8.5118      0.00000
     12       9.4479      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8693      1.00000
      2      -3.8336      1.00000
      3      -2.5101      1.00000
      4      -2.4497      1.00000
      5      -0.8226      1.00000
      6       0.0388      1.00000
      7       2.4021      1.02791
      8       2.7675      0.23339
      9       5.2719     -0.00000
     10       5.7148     -0.00000
     11       8.5118      0.00000
     12       9.0652      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7511      1.00000
      2      -9.3702      1.00000
      3      -7.4070      1.00000
      4      -4.5437      1.00000
      5      -1.2735      1.00000
      6       2.7146      0.44124
      7       5.0446     -0.00000
      8       7.0359     -0.00000
      9       7.2139     -0.00000
     10      10.7251      0.00000
     11      10.8124      0.00000
     12      11.4078      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7511      1.00000
      2      -9.3702      1.00000
      3      -7.4070      1.00000
      4      -4.5437      1.00000
      5      -1.2735      1.00000
      6       2.7146      0.44124
      7       5.0446     -0.00000
      8       7.0359     -0.00000
      9       7.2139     -0.00000
     10      10.7251      0.00000
     11      10.8124      0.00000
     12      11.4094      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7511      1.00000
      2      -9.3702      1.00000
      3      -7.4070      1.00000
      4      -4.5437      1.00000
      5      -1.2735      1.00000
      6       2.7146      0.44124
      7       5.0446     -0.00000
      8       7.0359     -0.00000
      9       7.2139     -0.00000
     10      10.7251      0.00000
     11      10.8124      0.00000
     12      11.4081      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9181      1.00000
      2      -8.5333      1.00000
      3      -6.5655      1.00000
      4      -3.6896      1.00000
      5      -0.4419      1.00000
      6       3.4659     -0.00000
      7       5.7000     -0.00000
      8       7.1597     -0.00000
      9       7.7363     -0.00000
     10       8.1544     -0.00000
     11       8.5587      0.00000
     12       9.5639      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9181      1.00000
      2      -8.5333      1.00000
      3      -6.5655      1.00000
      4      -3.6896      1.00000
      5      -0.4419      1.00000
      6       3.4659     -0.00000
      7       5.7000     -0.00000
      8       7.1597     -0.00000
      9       7.7363     -0.00000
     10       8.1544     -0.00000
     11       8.5587      0.00000
     12       9.5642      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9181      1.00000
      2      -8.5333      1.00000
      3      -6.5655      1.00000
      4      -3.6896      1.00000
      5      -0.4419      1.00000
      6       3.4659     -0.00000
      7       5.7000     -0.00000
      8       7.1597     -0.00000
      9       7.7363     -0.00000
     10       8.1544     -0.00000
     11       8.5587      0.00000
     12       9.5631      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9181      1.00000
      2      -8.5333      1.00000
      3      -6.5655      1.00000
      4      -3.6896      1.00000
      5      -0.4419      1.00000
      6       3.4659     -0.00000
      7       5.7000     -0.00000
      8       7.1597     -0.00000
      9       7.7363     -0.00000
     10       8.1544     -0.00000
     11       8.5587      0.00000
     12       9.5641      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9181      1.00000
      2      -8.5333      1.00000
      3      -6.5655      1.00000
      4      -3.6896      1.00000
      5      -0.4419      1.00000
      6       3.4659     -0.00000
      7       5.7000     -0.00000
      8       7.1597     -0.00000
      9       7.7363     -0.00000
     10       8.1544     -0.00000
     11       8.5587      0.00000
     12       9.5637      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9181      1.00000
      2      -8.5333      1.00000
      3      -6.5655      1.00000
      4      -3.6896      1.00000
      5      -0.4419      1.00000
      6       3.4659     -0.00000
      7       5.7000     -0.00000
      8       7.1597     -0.00000
      9       7.7363     -0.00000
     10       8.1544     -0.00000
     11       8.5587      0.00000
     12       9.5699      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6670      1.00000
      2      -7.2760      1.00000
      3      -5.3024      1.00000
      4      -2.4192      1.00000
      5       0.7671      1.00000
      6       3.6428     -0.00000
      7       4.7411     -0.00000
      8       5.3600     -0.00000
      9       6.7169     -0.00000
     10       7.0881     -0.00000
     11       8.2117      0.00000
     12       8.9680      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6670      1.00000
      2      -7.2760      1.00000
      3      -5.3024      1.00000
      4      -2.4192      1.00000
      5       0.7671      1.00000
      6       3.6428     -0.00000
      7       4.7411     -0.00000
      8       5.3600     -0.00000
      9       6.7169     -0.00000
     10       7.0881     -0.00000
     11       8.2117      0.00000
     12       8.9680      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6670      1.00000
      2      -7.2760      1.00000
      3      -5.3024      1.00000
      4      -2.4192      1.00000
      5       0.7671      1.00000
      6       3.6428     -0.00000
      7       4.7411     -0.00000
      8       5.3600     -0.00000
      9       6.7169     -0.00000
     10       7.0881     -0.00000
     11       8.2117      0.00000
     12       8.9680      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6670      1.00000
      2      -7.2760      1.00000
      3      -5.3024      1.00000
      4      -2.4192      1.00000
      5       0.7671      1.00000
      6       3.6428     -0.00000
      7       4.7411     -0.00000
      8       5.3600     -0.00000
      9       6.7169     -0.00000
     10       7.0881     -0.00000
     11       8.2117      0.00000
     12       8.9680      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6670      1.00000
      2      -7.2760      1.00000
      3      -5.3024      1.00000
      4      -2.4192      1.00000
      5       0.7671      1.00000
      6       3.6428     -0.00000
      7       4.7411     -0.00000
      8       5.3600     -0.00000
      9       6.7169     -0.00000
     10       7.0881     -0.00000
     11       8.2117      0.00000
     12       8.9680      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6670      1.00000
      2      -7.2760      1.00000
      3      -5.3024      1.00000
      4      -2.4192      1.00000
      5       0.7671      1.00000
      6       3.6428     -0.00000
      7       4.7411     -0.00000
      8       5.3600     -0.00000
      9       6.7169     -0.00000
     10       7.0881     -0.00000
     11       8.2117      0.00000
     12       8.9680      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -6.9948      1.00000
      2      -5.5961      1.00000
      3      -3.6232      1.00000
      4      -0.8222      1.00000
      5       0.5256      1.00000
      6       1.9456      1.00000
      7       2.7091      0.46497
      8       3.9537     -0.00000
      9       6.0398     -0.00000
     10       6.6265     -0.00000
     11       7.6256     -0.00000
     12       8.7030      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.9948      1.00000
      2      -5.5961      1.00000
      3      -3.6232      1.00000
      4      -0.8222      1.00000
      5       0.5256      1.00000
      6       1.9456      1.00000
      7       2.7091      0.46497
      8       3.9537     -0.00000
      9       6.0398     -0.00000
     10       6.6265     -0.00000
     11       7.6256     -0.00000
     12       8.7050      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.9948      1.00000
      2      -5.5961      1.00000
      3      -3.6232      1.00000
      4      -0.8222      1.00000
      5       0.5256      1.00000
      6       1.9456      1.00000
      7       2.7091      0.46497
      8       3.9537     -0.00000
      9       6.0398     -0.00000
     10       6.6265     -0.00000
     11       7.6256     -0.00000
     12       8.7052      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -6.9948      1.00000
      2      -5.5961      1.00000
      3      -3.6232      1.00000
      4      -0.8222      1.00000
      5       0.5256      1.00000
      6       1.9456      1.00000
      7       2.7091      0.46497
      8       3.9537     -0.00000
      9       6.0398     -0.00000
     10       6.6265     -0.00000
     11       7.6256     -0.00000
     12       8.7055      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.9948      1.00000
      2      -5.5961      1.00000
      3      -3.6232      1.00000
      4      -0.8222      1.00000
      5       0.5256      1.00000
      6       1.9456      1.00000
      7       2.7091      0.46497
      8       3.9537     -0.00000
      9       6.0398     -0.00000
     10       6.6265     -0.00000
     11       7.6256     -0.00000
     12       8.7051      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.9948      1.00000
      2      -5.5961      1.00000
      3      -3.6232      1.00000
      4      -0.8222      1.00000
      5       0.5256      1.00000
      6       1.9456      1.00000
      7       2.7091      0.46497
      8       3.9537     -0.00000
      9       6.0398     -0.00000
     10       6.6265     -0.00000
     11       7.6256     -0.00000
     12       8.7056      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.8988      1.00000
      2      -3.5015      1.00000
      3      -2.3953      1.00000
      4      -1.6615      1.00000
      5      -0.9058      1.00000
      6       0.9822      1.00000
      7       1.7262      1.00000
      8       3.9259     -0.00000
      9       4.5135     -0.00000
     10       6.7135     -0.00000
     11       7.1697     -0.00000
     12       8.0543     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8988      1.00000
      2      -3.5015      1.00000
      3      -2.3953      1.00000
      4      -1.6615      1.00000
      5      -0.9058      1.00000
      6       0.9822      1.00000
      7       1.7262      1.00000
      8       3.9259     -0.00000
      9       4.5135     -0.00000
     10       6.7135     -0.00000
     11       7.1697     -0.00000
     12       8.0543     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.8988      1.00000
      2      -3.5015      1.00000
      3      -2.3953      1.00000
      4      -1.6615      1.00000
      5      -0.9058      1.00000
      6       0.9822      1.00000
      7       1.7262      1.00000
      8       3.9259     -0.00000
      9       4.5135     -0.00000
     10       6.7135     -0.00000
     11       7.1697     -0.00000
     12       8.0543     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.8988      1.00000
      2      -3.5015      1.00000
      3      -2.3953      1.00000
      4      -1.6615      1.00000
      5      -0.9058      1.00000
      6       0.9822      1.00000
      7       1.7262      1.00000
      8       3.9259     -0.00000
      9       4.5135     -0.00000
     10       6.7135     -0.00000
     11       7.1697     -0.00000
     12       8.0543     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8988      1.00000
      2      -3.5015      1.00000
      3      -2.3953      1.00000
      4      -1.6615      1.00000
      5      -0.9058      1.00000
      6       0.9822      1.00000
      7       1.7262      1.00000
      8       3.9259     -0.00000
      9       4.5135     -0.00000
     10       6.7135     -0.00000
     11       7.1697     -0.00000
     12       8.0543     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.8988      1.00000
      2      -3.5015      1.00000
      3      -2.3953      1.00000
      4      -1.6615      1.00000
      5      -0.9058      1.00000
      6       0.9822      1.00000
      7       1.7262      1.00000
      8       3.9259     -0.00000
      9       4.5135     -0.00000
     10       6.7135     -0.00000
     11       7.1697     -0.00000
     12       8.0543     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8757      1.00000
      2      -7.4857      1.00000
      3      -5.5129      1.00000
      4      -2.6287      1.00000
      5       0.5786      1.00000
      6       4.2521     -0.00000
      7       5.7264     -0.00000
      8       6.1817     -0.00000
      9       6.8401     -0.00000
     10       7.2034     -0.00000
     11       7.3335     -0.00000
     12       8.7139      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8757      1.00000
      2      -7.4857      1.00000
      3      -5.5129      1.00000
      4      -2.6287      1.00000
      5       0.5786      1.00000
      6       4.2521     -0.00000
      7       5.7264     -0.00000
      8       6.1817     -0.00000
      9       6.8401     -0.00000
     10       7.2034     -0.00000
     11       7.3335     -0.00000
     12       8.7139      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8757      1.00000
      2      -7.4857      1.00000
      3      -5.5129      1.00000
      4      -2.6287      1.00000
      5       0.5786      1.00000
      6       4.2521     -0.00000
      7       5.7264     -0.00000
      8       6.1817     -0.00000
      9       6.8401     -0.00000
     10       7.2034     -0.00000
     11       7.3335     -0.00000
     12       8.7139      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4136      1.00000
      2      -6.0161      1.00000
      3      -4.0407      1.00000
      4      -1.1762      1.00000
      5       1.7910      1.00000
      6       2.7733      0.21480
      7       4.0512     -0.00000
      8       4.8080     -0.00000
      9       5.6910     -0.00000
     10       5.9619     -0.00000
     11       6.6476     -0.00000
     12       7.7782     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4136      1.00000
      2      -6.0161      1.00000
      3      -4.0407      1.00000
      4      -1.1762      1.00000
      5       1.7910      1.00000
      6       2.7733      0.21480
      7       4.0512     -0.00000
      8       4.8080     -0.00000
      9       5.6910     -0.00000
     10       5.9619     -0.00000
     11       6.6476     -0.00000
     12       7.7782     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4136      1.00000
      2      -6.0161      1.00000
      3      -4.0407      1.00000
      4      -1.1762      1.00000
      5       1.7910      1.00000
      6       2.7733      0.21480
      7       4.0512     -0.00000
      8       4.8080     -0.00000
      9       5.6910     -0.00000
     10       5.9619     -0.00000
     11       6.6476     -0.00000
     12       7.7782     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4136      1.00000
      2      -6.0161      1.00000
      3      -4.0407      1.00000
      4      -1.1762      1.00000
      5       1.7910      1.00000
      6       2.7733      0.21480
      7       4.0512     -0.00000
      8       4.8080     -0.00000
      9       5.6910     -0.00000
     10       5.9619     -0.00000
     11       6.6476     -0.00000
     12       7.7782     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4136      1.00000
      2      -6.0161      1.00000
      3      -4.0407      1.00000
      4      -1.1762      1.00000
      5       1.7910      1.00000
      6       2.7733      0.21480
      7       4.0512     -0.00000
      8       4.8080     -0.00000
      9       5.6910     -0.00000
     10       5.9619     -0.00000
     11       6.6476     -0.00000
     12       7.7782     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4136      1.00000
      2      -6.0161      1.00000
      3      -4.0407      1.00000
      4      -1.1762      1.00000
      5       1.7910      1.00000
      6       2.7733      0.21480
      7       4.0512     -0.00000
      8       4.8080     -0.00000
      9       5.6910     -0.00000
     10       5.9619     -0.00000
     11       6.6476     -0.00000
     12       7.7782     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5284      1.00000
      2      -4.1260      1.00000
      3      -2.1745      1.00000
      4      -0.5839      1.00000
      5       0.4102      1.00000
      6       1.3444      1.00000
      7       2.9322     -0.03469
      8       3.7669     -0.00000
      9       4.4719     -0.00000
     10       5.4353     -0.00000
     11       6.2131     -0.00000
     12       7.6363     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5284      1.00000
      2      -4.1260      1.00000
      3      -2.1745      1.00000
      4      -0.5839      1.00000
      5       0.4102      1.00000
      6       1.3444      1.00000
      7       2.9322     -0.03469
      8       3.7669     -0.00000
      9       4.4719     -0.00000
     10       5.4353     -0.00000
     11       6.2131     -0.00000
     12       7.6359     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5284      1.00000
      2      -4.1260      1.00000
      3      -2.1745      1.00000
      4      -0.5839      1.00000
      5       0.4102      1.00000
      6       1.3444      1.00000
      7       2.9322     -0.03469
      8       3.7669     -0.00000
      9       4.4719     -0.00000
     10       5.4353     -0.00000
     11       6.2131     -0.00000
     12       7.6353     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5284      1.00000
      2      -4.1260      1.00000
      3      -2.1745      1.00000
      4      -0.5839      1.00000
      5       0.4102      1.00000
      6       1.3444      1.00000
      7       2.9322     -0.03469
      8       3.7669     -0.00000
      9       4.4719     -0.00000
     10       5.4353     -0.00000
     11       6.2131     -0.00000
     12       7.6353     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5284      1.00000
      2      -4.1260      1.00000
      3      -2.1745      1.00000
      4      -0.5839      1.00000
      5       0.4102      1.00000
      6       1.3444      1.00000
      7       2.9322     -0.03469
      8       3.7669     -0.00000
      9       4.4719     -0.00000
     10       5.4353     -0.00000
     11       6.2131     -0.00000
     12       7.6358     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5284      1.00000
      2      -4.1260      1.00000
      3      -2.1745      1.00000
      4      -0.5839      1.00000
      5       0.4102      1.00000
      6       1.3444      1.00000
      7       2.9322     -0.03469
      8       3.7669     -0.00000
      9       4.4719     -0.00000
     10       5.4353     -0.00000
     11       6.2131     -0.00000
     12       7.6351     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2449      1.00000
      2      -3.2033      1.00000
      3      -1.8777      1.00000
      4      -1.8354      1.00000
      5      -0.2226      1.00000
      6       0.6600      1.00000
      7       2.8941     -0.02124
      8       3.1347     -0.00444
      9       4.3119     -0.00000
     10       5.6337     -0.00000
     11       5.9932     -0.00000
     12       6.4584     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2449      1.00000
      2      -3.2033      1.00000
      3      -1.8777      1.00000
      4      -1.8354      1.00000
      5      -0.2226      1.00000
      6       0.6600      1.00000
      7       2.8941     -0.02124
      8       3.1347     -0.00444
      9       4.3119     -0.00000
     10       5.6337     -0.00000
     11       5.9932     -0.00000
     12       6.4584     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2449      1.00000
      2      -3.2033      1.00000
      3      -1.8777      1.00000
      4      -1.8354      1.00000
      5      -0.2226      1.00000
      6       0.6600      1.00000
      7       2.8941     -0.02124
      8       3.1347     -0.00444
      9       4.3119     -0.00000
     10       5.6337     -0.00000
     11       5.9932     -0.00000
     12       6.4584     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7384      1.00000
      2      -4.3352      1.00000
      3      -2.3730      1.00000
      4       0.3319      1.00000
      5       1.5761      1.00000
      6       1.8693      1.00000
      7       3.0198     -0.02322
      8       3.3080     -0.00008
      9       4.0336     -0.00000
     10       4.7964     -0.00000
     11       5.6256     -0.00000
     12       7.3115     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7384      1.00000
      2      -4.3352      1.00000
      3      -2.3730      1.00000
      4       0.3319      1.00000
      5       1.5761      1.00000
      6       1.8693      1.00000
      7       3.0198     -0.02322
      8       3.3080     -0.00008
      9       4.0336     -0.00000
     10       4.7964     -0.00000
     11       5.6256     -0.00000
     12       7.3115     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7384      1.00000
      2      -4.3353      1.00000
      3      -2.3730      1.00000
      4       0.3319      1.00000
      5       1.5761      1.00000
      6       1.8693      1.00000
      7       3.0198     -0.02322
      8       3.3080     -0.00008
      9       4.0336     -0.00000
     10       4.7964     -0.00000
     11       5.6256     -0.00000
     12       7.3115     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6423      1.00000
      2      -2.2498      1.00000
      3      -1.1510      1.00000
      4      -0.4548      1.00000
      5       0.3141      1.00000
      6       1.2389      1.00000
      7       2.1257      1.00018
      8       2.2986      1.00776
      9       3.5443     -0.00000
     10       4.8074     -0.00000
     11       5.4843     -0.00000
     12       5.7677     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6423      1.00000
      2      -2.2498      1.00000
      3      -1.1510      1.00000
      4      -0.4548      1.00000
      5       0.3141      1.00000
      6       1.2389      1.00000
      7       2.1257      1.00018
      8       2.2986      1.00776
      9       3.5443     -0.00000
     10       4.8074     -0.00000
     11       5.4843     -0.00000
     12       5.7677     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6423      1.00000
      2      -2.2498      1.00000
      3      -1.1510      1.00000
      4      -0.4548      1.00000
      5       0.3141      1.00000
      6       1.2389      1.00000
      7       2.1257      1.00018
      8       2.2986      1.00776
      9       3.5443     -0.00000
     10       4.8074     -0.00000
     11       5.4843     -0.00000
     12       5.7677     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6423      1.00000
      2      -2.2498      1.00000
      3      -1.1510      1.00000
      4      -0.4548      1.00000
      5       0.3141      1.00000
      6       1.2389      1.00000
      7       2.1257      1.00018
      8       2.2986      1.00776
      9       3.5443     -0.00000
     10       4.8074     -0.00000
     11       5.4843     -0.00000
     12       5.7677     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6423      1.00000
      2      -2.2498      1.00000
      3      -1.1510      1.00000
      4      -0.4548      1.00000
      5       0.3141      1.00000
      6       1.2389      1.00000
      7       2.1257      1.00018
      8       2.2986      1.00776
      9       3.5443     -0.00000
     10       4.8074     -0.00000
     11       5.4843     -0.00000
     12       5.7677     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6423      1.00000
      2      -2.2498      1.00000
      3      -1.1510      1.00000
      4      -0.4548      1.00000
      5       0.3141      1.00000
      6       1.2389      1.00000
      7       2.1257      1.00018
      8       2.2986      1.00776
      9       3.5443     -0.00000
     10       4.8074     -0.00000
     11       5.4843     -0.00000
     12       5.7677     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4053      1.00000
      2      -1.3282      1.00000
      3      -1.3274      1.00000
      4      -0.0600      1.00000
      5      -0.0505      1.00000
      6      -0.0138      1.00000
      7       1.6624      1.00000
      8       1.6634      1.00000
      9       3.1399     -0.00404
     10       4.9157     -0.00000
     11       5.2893     -0.00000
     12       5.2938     -0.00000
 Fermi energy:         2.7017888766

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3756      1.00000
      2      -9.9972      1.00000
      3      -8.0378      1.00000
      4      -5.1868      1.00000
      5      -1.9024      1.00000
      6       2.1078      1.00011
      7       4.5167     -0.00000
      8       6.5245     -0.00000
      9       6.7185     -0.00000
     10      10.8547      0.00000
     11      10.8603      0.00000
     12      15.5159      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1674      1.00000
      2      -9.7882      1.00000
      3      -7.8276      1.00000
      4      -4.9722      1.00000
      5      -1.6923      1.00000
      6       2.3141      1.00988
      7       4.6943     -0.00000
      8       6.6975     -0.00000
      9       6.8876     -0.00000
     10      10.9705      0.00000
     11      11.0092      0.00000
     12      12.6102      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1674      1.00000
      2      -9.7882      1.00000
      3      -7.8276      1.00000
      4      -4.9722      1.00000
      5      -1.6923      1.00000
      6       2.3141      1.00988
      7       4.6943     -0.00000
      8       6.6975     -0.00000
      9       6.8876     -0.00000
     10      10.9705      0.00000
     11      11.0092      0.00000
     12      12.6102      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1674      1.00000
      2      -9.7882      1.00000
      3      -7.8276      1.00000
      4      -4.9722      1.00000
      5      -1.6923      1.00000
      6       2.3141      1.00988
      7       4.6943     -0.00000
      8       6.6975     -0.00000
      9       6.8876     -0.00000
     10      10.9705      0.00000
     11      11.0092      0.00000
     12      12.6102      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5429      1.00000
      2      -9.1610      1.00000
      3      -7.1967      1.00000
      4      -4.3298      1.00000
      5      -1.0648      1.00000
      6       2.9084     -0.02865
      7       5.2154     -0.00000
      8       7.1853     -0.00000
      9       7.3601     -0.00000
     10       9.1020      0.00000
     11      10.0823      0.00000
     12      11.4974      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5429      1.00000
      2      -9.1610      1.00000
      3      -7.1967      1.00000
      4      -4.3298      1.00000
      5      -1.0648      1.00000
      6       2.9084     -0.02865
      7       5.2154     -0.00000
      8       7.1853     -0.00000
      9       7.3601     -0.00000
     10       9.1020      0.00000
     11      10.0823      0.00000
     12      11.4974      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5429      1.00000
      2      -9.1610      1.00000
      3      -7.1967      1.00000
      4      -4.3298      1.00000
      5      -1.0648      1.00000
      6       2.9084     -0.02865
      7       5.2154     -0.00000
      8       7.1853     -0.00000
      9       7.3601     -0.00000
     10       9.1020      0.00000
     11      10.0823      0.00000
     12      11.4974      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5013      1.00000
      2      -8.1145      1.00000
      3      -6.1446      1.00000
      4      -3.2644      1.00000
      5      -0.0324      1.00000
      6       3.7669     -0.00000
      7       5.3893     -0.00000
      8       6.2456     -0.00000
      9       6.7560     -0.00000
     10       8.0966     -0.00000
     11       8.2387      0.00000
     12       8.6158      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5013      1.00000
      2      -8.1145      1.00000
      3      -6.1446      1.00000
      4      -3.2644      1.00000
      5      -0.0324      1.00000
      6       3.7669     -0.00000
      7       5.3893     -0.00000
      8       6.2456     -0.00000
      9       6.7560     -0.00000
     10       8.0966     -0.00000
     11       8.2387      0.00000
     12       8.6158      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5013      1.00000
      2      -8.1145      1.00000
      3      -6.1446      1.00000
      4      -3.2644      1.00000
      5      -0.0324      1.00000
      6       3.7669     -0.00000
      7       5.3893     -0.00000
      8       6.2456     -0.00000
      9       6.7560     -0.00000
     10       8.0966     -0.00000
     11       8.2387      0.00000
     12       8.6158      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0405      1.00000
      2      -6.6464      1.00000
      3      -4.6715      1.00000
      4      -1.7985      1.00000
      5       1.2076      1.00000
      6       2.1852      1.00081
      7       3.4806     -0.00000
      8       5.2283     -0.00000
      9       5.4105     -0.00000
     10       7.3788     -0.00000
     11       7.8869     -0.00000
     12      10.2253      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0405      1.00000
      2      -6.6464      1.00000
      3      -4.6715      1.00000
      4      -1.7985      1.00000
      5       1.2076      1.00000
      6       2.1852      1.00081
      7       3.4806     -0.00000
      8       5.2283     -0.00000
      9       5.4105     -0.00000
     10       7.3788     -0.00000
     11       7.8869     -0.00000
     12      10.3432      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0405      1.00000
      2      -6.6464      1.00000
      3      -4.6715      1.00000
      4      -1.7985      1.00000
      5       1.2076      1.00000
      6       2.1852      1.00081
      7       3.4806     -0.00000
      8       5.2283     -0.00000
      9       5.4105     -0.00000
     10       7.3788     -0.00000
     11       7.8869     -0.00000
     12      10.1719      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1567      1.00000
      2      -4.7565      1.00000
      3      -2.7980      1.00000
      4      -1.1991      1.00000
      5      -0.1898      1.00000
      6       0.7463      1.00000
      7       2.3832      1.02361
      8       3.3871     -0.00001
      9       5.0981     -0.00000
     10       6.9090     -0.00000
     11       7.8899     -0.00000
     12       9.8734      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1567      1.00000
      2      -4.7565      1.00000
      3      -2.7980      1.00000
      4      -1.1991      1.00000
      5      -0.1898      1.00000
      6       0.7463      1.00000
      7       2.3832      1.02361
      8       3.3871     -0.00001
      9       5.0981     -0.00000
     10       6.9090     -0.00000
     11       7.8899     -0.00000
     12       9.6994      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1567      1.00000
      2      -4.7565      1.00000
      3      -2.7980      1.00000
      4      -1.1991      1.00000
      5      -0.1898      1.00000
      6       0.7463      1.00000
      7       2.3832      1.02361
      8       3.3871     -0.00001
      9       5.0981     -0.00000
     10       6.9090     -0.00000
     11       7.8899     -0.00000
     12       9.8352      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8693      1.00000
      2      -3.8336      1.00000
      3      -2.5101      1.00000
      4      -2.4497      1.00000
      5      -0.8226      1.00000
      6       0.0388      1.00000
      7       2.4021      1.02791
      8       2.7674      0.23340
      9       5.2719     -0.00000
     10       5.7148     -0.00000
     11       8.5118      0.00000
     12       9.0704      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8693      1.00000
      2      -3.8336      1.00000
      3      -2.5101      1.00000
      4      -2.4497      1.00000
      5      -0.8226      1.00000
      6       0.0388      1.00000
      7       2.4021      1.02791
      8       2.7674      0.23341
      9       5.2719     -0.00000
     10       5.7148     -0.00000
     11       8.5118      0.00000
     12       9.0795      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8693      1.00000
      2      -3.8336      1.00000
      3      -2.5101      1.00000
      4      -2.4497      1.00000
      5      -0.8226      1.00000
      6       0.0388      1.00000
      7       2.4021      1.02791
      8       2.7674      0.23340
      9       5.2719     -0.00000
     10       5.7148     -0.00000
     11       8.5118      0.00000
     12       9.0637      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7511      1.00000
      2      -9.3702      1.00000
      3      -7.4070      1.00000
      4      -4.5437      1.00000
      5      -1.2735      1.00000
      6       2.7146      0.44127
      7       5.0446     -0.00000
      8       7.0359     -0.00000
      9       7.2139     -0.00000
     10      10.7251      0.00000
     11      10.8124      0.00000
     12      11.4079      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7511      1.00000
      2      -9.3702      1.00000
      3      -7.4070      1.00000
      4      -4.5437      1.00000
      5      -1.2735      1.00000
      6       2.7146      0.44127
      7       5.0446     -0.00000
      8       7.0359     -0.00000
      9       7.2139     -0.00000
     10      10.7251      0.00000
     11      10.8124      0.00000
     12      11.4080      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7511      1.00000
      2      -9.3702      1.00000
      3      -7.4070      1.00000
      4      -4.5437      1.00000
      5      -1.2735      1.00000
      6       2.7146      0.44127
      7       5.0446     -0.00000
      8       7.0359     -0.00000
      9       7.2139     -0.00000
     10      10.7251      0.00000
     11      10.8124      0.00000
     12      11.4093      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9181      1.00000
      2      -8.5333      1.00000
      3      -6.5655      1.00000
      4      -3.6896      1.00000
      5      -0.4420      1.00000
      6       3.4659     -0.00000
      7       5.7000     -0.00000
      8       7.1597     -0.00000
      9       7.7363     -0.00000
     10       8.1544     -0.00000
     11       8.5587      0.00000
     12       9.5627      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9181      1.00000
      2      -8.5333      1.00000
      3      -6.5655      1.00000
      4      -3.6896      1.00000
      5      -0.4420      1.00000
      6       3.4659     -0.00000
      7       5.7000     -0.00000
      8       7.1597     -0.00000
      9       7.7363     -0.00000
     10       8.1544     -0.00000
     11       8.5587      0.00000
     12       9.5627      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9181      1.00000
      2      -8.5333      1.00000
      3      -6.5655      1.00000
      4      -3.6896      1.00000
      5      -0.4420      1.00000
      6       3.4659     -0.00000
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      8       7.1597     -0.00000
      9       7.7363     -0.00000
     10       8.1544     -0.00000
     11       8.5587      0.00000
     12       9.5627      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9181      1.00000
      2      -8.5333      1.00000
      3      -6.5655      1.00000
      4      -3.6896      1.00000
      5      -0.4420      1.00000
      6       3.4659     -0.00000
      7       5.7000     -0.00000
      8       7.1597     -0.00000
      9       7.7363     -0.00000
     10       8.1544     -0.00000
     11       8.5587      0.00000
     12       9.5627      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9181      1.00000
      2      -8.5333      1.00000
      3      -6.5655      1.00000
      4      -3.6896      1.00000
      5      -0.4420      1.00000
      6       3.4659     -0.00000
      7       5.7000     -0.00000
      8       7.1597     -0.00000
      9       7.7363     -0.00000
     10       8.1544     -0.00000
     11       8.5587      0.00000
     12       9.5627      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9181      1.00000
      2      -8.5333      1.00000
      3      -6.5655      1.00000
      4      -3.6896      1.00000
      5      -0.4420      1.00000
      6       3.4659     -0.00000
      7       5.7000     -0.00000
      8       7.1597     -0.00000
      9       7.7363     -0.00000
     10       8.1544     -0.00000
     11       8.5587      0.00000
     12       9.5627      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6670      1.00000
      2      -7.2760      1.00000
      3      -5.3024      1.00000
      4      -2.4192      1.00000
      5       0.7671      1.00000
      6       3.6428     -0.00000
      7       4.7411     -0.00000
      8       5.3600     -0.00000
      9       6.7169     -0.00000
     10       7.0881     -0.00000
     11       8.2117      0.00000
     12       8.9648      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6670      1.00000
      2      -7.2760      1.00000
      3      -5.3024      1.00000
      4      -2.4192      1.00000
      5       0.7671      1.00000
      6       3.6428     -0.00000
      7       4.7411     -0.00000
      8       5.3600     -0.00000
      9       6.7169     -0.00000
     10       7.0881     -0.00000
     11       8.2117      0.00000
     12       8.9648      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6670      1.00000
      2      -7.2760      1.00000
      3      -5.3024      1.00000
      4      -2.4192      1.00000
      5       0.7671      1.00000
      6       3.6428     -0.00000
      7       4.7411     -0.00000
      8       5.3600     -0.00000
      9       6.7169     -0.00000
     10       7.0881     -0.00000
     11       8.2117      0.00000
     12       8.9648      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6670      1.00000
      2      -7.2760      1.00000
      3      -5.3024      1.00000
      4      -2.4192      1.00000
      5       0.7671      1.00000
      6       3.6428     -0.00000
      7       4.7411     -0.00000
      8       5.3600     -0.00000
      9       6.7169     -0.00000
     10       7.0881     -0.00000
     11       8.2117      0.00000
     12       8.9648      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6670      1.00000
      2      -7.2760      1.00000
      3      -5.3024      1.00000
      4      -2.4192      1.00000
      5       0.7671      1.00000
      6       3.6428     -0.00000
      7       4.7411     -0.00000
      8       5.3600     -0.00000
      9       6.7169     -0.00000
     10       7.0881     -0.00000
     11       8.2117      0.00000
     12       8.9648      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6670      1.00000
      2      -7.2760      1.00000
      3      -5.3024      1.00000
      4      -2.4192      1.00000
      5       0.7671      1.00000
      6       3.6428     -0.00000
      7       4.7411     -0.00000
      8       5.3600     -0.00000
      9       6.7169     -0.00000
     10       7.0881     -0.00000
     11       8.2117      0.00000
     12       8.9648      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -6.9948      1.00000
      2      -5.5961      1.00000
      3      -3.6232      1.00000
      4      -0.8222      1.00000
      5       0.5256      1.00000
      6       1.9456      1.00000
      7       2.7091      0.46500
      8       3.9537     -0.00000
      9       6.0398     -0.00000
     10       6.6265     -0.00000
     11       7.6256     -0.00000
     12       8.5288      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.9948      1.00000
      2      -5.5961      1.00000
      3      -3.6232      1.00000
      4      -0.8222      1.00000
      5       0.5256      1.00000
      6       1.9456      1.00000
      7       2.7091      0.46500
      8       3.9537     -0.00000
      9       6.0398     -0.00000
     10       6.6265     -0.00000
     11       7.6256     -0.00000
     12       8.5292      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.9948      1.00000
      2      -5.5961      1.00000
      3      -3.6232      1.00000
      4      -0.8222      1.00000
      5       0.5256      1.00000
      6       1.9456      1.00000
      7       2.7091      0.46500
      8       3.9537     -0.00000
      9       6.0398     -0.00000
     10       6.6265     -0.00000
     11       7.6256     -0.00000
     12       8.5294      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -6.9948      1.00000
      2      -5.5961      1.00000
      3      -3.6232      1.00000
      4      -0.8222      1.00000
      5       0.5256      1.00000
      6       1.9456      1.00000
      7       2.7091      0.46500
      8       3.9537     -0.00000
      9       6.0398     -0.00000
     10       6.6265     -0.00000
     11       7.6256     -0.00000
     12       8.5351      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.9948      1.00000
      2      -5.5961      1.00000
      3      -3.6232      1.00000
      4      -0.8222      1.00000
      5       0.5256      1.00000
      6       1.9456      1.00000
      7       2.7091      0.46500
      8       3.9537     -0.00000
      9       6.0398     -0.00000
     10       6.6265     -0.00000
     11       7.6256     -0.00000
     12       8.5337      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.9948      1.00000
      2      -5.5961      1.00000
      3      -3.6232      1.00000
      4      -0.8222      1.00000
      5       0.5256      1.00000
      6       1.9456      1.00000
      7       2.7091      0.46500
      8       3.9537     -0.00000
      9       6.0398     -0.00000
     10       6.6265     -0.00000
     11       7.6256     -0.00000
     12       8.5293      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.8988      1.00000
      2      -3.5015      1.00000
      3      -2.3953      1.00000
      4      -1.6615      1.00000
      5      -0.9059      1.00000
      6       0.9822      1.00000
      7       1.7261      1.00000
      8       3.9259     -0.00000
      9       4.5135     -0.00000
     10       6.7135     -0.00000
     11       7.1697     -0.00000
     12       8.0543     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8988      1.00000
      2      -3.5015      1.00000
      3      -2.3953      1.00000
      4      -1.6615      1.00000
      5      -0.9059      1.00000
      6       0.9822      1.00000
      7       1.7261      1.00000
      8       3.9259     -0.00000
      9       4.5135     -0.00000
     10       6.7135     -0.00000
     11       7.1697     -0.00000
     12       8.0543     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.8988      1.00000
      2      -3.5015      1.00000
      3      -2.3953      1.00000
      4      -1.6615      1.00000
      5      -0.9059      1.00000
      6       0.9822      1.00000
      7       1.7261      1.00000
      8       3.9259     -0.00000
      9       4.5135     -0.00000
     10       6.7135     -0.00000
     11       7.1697     -0.00000
     12       8.0543     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.8988      1.00000
      2      -3.5015      1.00000
      3      -2.3953      1.00000
      4      -1.6615      1.00000
      5      -0.9059      1.00000
      6       0.9822      1.00000
      7       1.7261      1.00000
      8       3.9259     -0.00000
      9       4.5135     -0.00000
     10       6.7135     -0.00000
     11       7.1697     -0.00000
     12       8.0543     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.8988      1.00000
      2      -3.5015      1.00000
      3      -2.3953      1.00000
      4      -1.6615      1.00000
      5      -0.9059      1.00000
      6       0.9822      1.00000
      7       1.7261      1.00000
      8       3.9259     -0.00000
      9       4.5135     -0.00000
     10       6.7135     -0.00000
     11       7.1697     -0.00000
     12       8.0543     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.8988      1.00000
      2      -3.5015      1.00000
      3      -2.3953      1.00000
      4      -1.6615      1.00000
      5      -0.9059      1.00000
      6       0.9822      1.00000
      7       1.7261      1.00000
      8       3.9259     -0.00000
      9       4.5135     -0.00000
     10       6.7135     -0.00000
     11       7.1697     -0.00000
     12       8.0543     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8757      1.00000
      2      -7.4857      1.00000
      3      -5.5129      1.00000
      4      -2.6287      1.00000
      5       0.5786      1.00000
      6       4.2521     -0.00000
      7       5.7264     -0.00000
      8       6.1817     -0.00000
      9       6.8401     -0.00000
     10       7.2034     -0.00000
     11       7.3335     -0.00000
     12       8.7139      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8757      1.00000
      2      -7.4857      1.00000
      3      -5.5129      1.00000
      4      -2.6287      1.00000
      5       0.5786      1.00000
      6       4.2521     -0.00000
      7       5.7264     -0.00000
      8       6.1817     -0.00000
      9       6.8401     -0.00000
     10       7.2034     -0.00000
     11       7.3335     -0.00000
     12       8.7139      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8757      1.00000
      2      -7.4857      1.00000
      3      -5.5129      1.00000
      4      -2.6287      1.00000
      5       0.5786      1.00000
      6       4.2521     -0.00000
      7       5.7264     -0.00000
      8       6.1817     -0.00000
      9       6.8401     -0.00000
     10       7.2034     -0.00000
     11       7.3335     -0.00000
     12       8.7139      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4136      1.00000
      2      -6.0161      1.00000
      3      -4.0407      1.00000
      4      -1.1762      1.00000
      5       1.7910      1.00000
      6       2.7733      0.21482
      7       4.0512     -0.00000
      8       4.8080     -0.00000
      9       5.6910     -0.00000
     10       5.9619     -0.00000
     11       6.6476     -0.00000
     12       7.7782     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4136      1.00000
      2      -6.0161      1.00000
      3      -4.0407      1.00000
      4      -1.1762      1.00000
      5       1.7910      1.00000
      6       2.7733      0.21482
      7       4.0512     -0.00000
      8       4.8080     -0.00000
      9       5.6910     -0.00000
     10       5.9619     -0.00000
     11       6.6476     -0.00000
     12       7.7782     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4136      1.00000
      2      -6.0161      1.00000
      3      -4.0407      1.00000
      4      -1.1762      1.00000
      5       1.7910      1.00000
      6       2.7733      0.21482
      7       4.0512     -0.00000
      8       4.8080     -0.00000
      9       5.6910     -0.00000
     10       5.9619     -0.00000
     11       6.6476     -0.00000
     12       7.7782     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4136      1.00000
      2      -6.0161      1.00000
      3      -4.0407      1.00000
      4      -1.1762      1.00000
      5       1.7910      1.00000
      6       2.7733      0.21482
      7       4.0512     -0.00000
      8       4.8080     -0.00000
      9       5.6910     -0.00000
     10       5.9619     -0.00000
     11       6.6476     -0.00000
     12       7.7782     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4136      1.00000
      2      -6.0161      1.00000
      3      -4.0407      1.00000
      4      -1.1762      1.00000
      5       1.7910      1.00000
      6       2.7733      0.21482
      7       4.0512     -0.00000
      8       4.8080     -0.00000
      9       5.6910     -0.00000
     10       5.9619     -0.00000
     11       6.6476     -0.00000
     12       7.7782     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4136      1.00000
      2      -6.0161      1.00000
      3      -4.0407      1.00000
      4      -1.1762      1.00000
      5       1.7910      1.00000
      6       2.7733      0.21482
      7       4.0512     -0.00000
      8       4.8080     -0.00000
      9       5.6910     -0.00000
     10       5.9619     -0.00000
     11       6.6476     -0.00000
     12       7.7782     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5284      1.00000
      2      -4.1260      1.00000
      3      -2.1745      1.00000
      4      -0.5839      1.00000
      5       0.4102      1.00000
      6       1.3444      1.00000
      7       2.9322     -0.03469
      8       3.7669     -0.00000
      9       4.4719     -0.00000
     10       5.4353     -0.00000
     11       6.2131     -0.00000
     12       7.6369     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5284      1.00000
      2      -4.1260      1.00000
      3      -2.1745      1.00000
      4      -0.5839      1.00000
      5       0.4102      1.00000
      6       1.3444      1.00000
      7       2.9322     -0.03469
      8       3.7669     -0.00000
      9       4.4719     -0.00000
     10       5.4353     -0.00000
     11       6.2131     -0.00000
     12       7.6369     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5284      1.00000
      2      -4.1260      1.00000
      3      -2.1745      1.00000
      4      -0.5839      1.00000
      5       0.4102      1.00000
      6       1.3444      1.00000
      7       2.9322     -0.03469
      8       3.7669     -0.00000
      9       4.4719     -0.00000
     10       5.4353     -0.00000
     11       6.2131     -0.00000
     12       7.6375     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5284      1.00000
      2      -4.1260      1.00000
      3      -2.1745      1.00000
      4      -0.5839      1.00000
      5       0.4102      1.00000
      6       1.3444      1.00000
      7       2.9322     -0.03469
      8       3.7669     -0.00000
      9       4.4719     -0.00000
     10       5.4353     -0.00000
     11       6.2131     -0.00000
     12       7.6374     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5284      1.00000
      2      -4.1260      1.00000
      3      -2.1745      1.00000
      4      -0.5839      1.00000
      5       0.4102      1.00000
      6       1.3444      1.00000
      7       2.9322     -0.03469
      8       3.7669     -0.00000
      9       4.4719     -0.00000
     10       5.4353     -0.00000
     11       6.2131     -0.00000
     12       7.6377     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5284      1.00000
      2      -4.1260      1.00000
      3      -2.1745      1.00000
      4      -0.5839      1.00000
      5       0.4102      1.00000
      6       1.3444      1.00000
      7       2.9322     -0.03469
      8       3.7669     -0.00000
      9       4.4719     -0.00000
     10       5.4353     -0.00000
     11       6.2131     -0.00000
     12       7.6371     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2449      1.00000
      2      -3.2033      1.00000
      3      -1.8777      1.00000
      4      -1.8354      1.00000
      5      -0.2226      1.00000
      6       0.6600      1.00000
      7       2.8941     -0.02124
      8       3.1347     -0.00444
      9       4.3119     -0.00000
     10       5.6337     -0.00000
     11       5.9932     -0.00000
     12       6.4584     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2449      1.00000
      2      -3.2033      1.00000
      3      -1.8777      1.00000
      4      -1.8354      1.00000
      5      -0.2226      1.00000
      6       0.6600      1.00000
      7       2.8941     -0.02124
      8       3.1347     -0.00444
      9       4.3119     -0.00000
     10       5.6337     -0.00000
     11       5.9932     -0.00000
     12       6.4584     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2449      1.00000
      2      -3.2033      1.00000
      3      -1.8777      1.00000
      4      -1.8354      1.00000
      5      -0.2226      1.00000
      6       0.6600      1.00000
      7       2.8941     -0.02124
      8       3.1347     -0.00444
      9       4.3119     -0.00000
     10       5.6337     -0.00000
     11       5.9932     -0.00000
     12       6.4584     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7384      1.00000
      2      -4.3353      1.00000
      3      -2.3730      1.00000
      4       0.3319      1.00000
      5       1.5761      1.00000
      6       1.8693      1.00000
      7       3.0198     -0.02322
      8       3.3080     -0.00008
      9       4.0336     -0.00000
     10       4.7964     -0.00000
     11       5.6256     -0.00000
     12       7.3115     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7384      1.00000
      2      -4.3353      1.00000
      3      -2.3730      1.00000
      4       0.3319      1.00000
      5       1.5761      1.00000
      6       1.8693      1.00000
      7       3.0198     -0.02322
      8       3.3080     -0.00008
      9       4.0336     -0.00000
     10       4.7964     -0.00000
     11       5.6256     -0.00000
     12       7.3115     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7384      1.00000
      2      -4.3353      1.00000
      3      -2.3730      1.00000
      4       0.3319      1.00000
      5       1.5761      1.00000
      6       1.8693      1.00000
      7       3.0198     -0.02322
      8       3.3080     -0.00008
      9       4.0336     -0.00000
     10       4.7964     -0.00000
     11       5.6256     -0.00000
     12       7.3115     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6423      1.00000
      2      -2.2498      1.00000
      3      -1.1510      1.00000
      4      -0.4548      1.00000
      5       0.3141      1.00000
      6       1.2389      1.00000
      7       2.1257      1.00018
      8       2.2986      1.00776
      9       3.5443     -0.00000
     10       4.8074     -0.00000
     11       5.4843     -0.00000
     12       5.7677     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6423      1.00000
      2      -2.2498      1.00000
      3      -1.1510      1.00000
      4      -0.4548      1.00000
      5       0.3141      1.00000
      6       1.2389      1.00000
      7       2.1257      1.00018
      8       2.2986      1.00776
      9       3.5443     -0.00000
     10       4.8074     -0.00000
     11       5.4843     -0.00000
     12       5.7677     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6423      1.00000
      2      -2.2498      1.00000
      3      -1.1510      1.00000
      4      -0.4548      1.00000
      5       0.3141      1.00000
      6       1.2389      1.00000
      7       2.1257      1.00018
      8       2.2986      1.00776
      9       3.5443     -0.00000
     10       4.8074     -0.00000
     11       5.4843     -0.00000
     12       5.7677     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6423      1.00000
      2      -2.2498      1.00000
      3      -1.1510      1.00000
      4      -0.4548      1.00000
      5       0.3141      1.00000
      6       1.2389      1.00000
      7       2.1257      1.00018
      8       2.2986      1.00776
      9       3.5443     -0.00000
     10       4.8074     -0.00000
     11       5.4843     -0.00000
     12       5.7677     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6423      1.00000
      2      -2.2498      1.00000
      3      -1.1510      1.00000
      4      -0.4548      1.00000
      5       0.3141      1.00000
      6       1.2389      1.00000
      7       2.1257      1.00018
      8       2.2986      1.00776
      9       3.5443     -0.00000
     10       4.8074     -0.00000
     11       5.4843     -0.00000
     12       5.7677     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6423      1.00000
      2      -2.2498      1.00000
      3      -1.1510      1.00000
      4      -0.4548      1.00000
      5       0.3141      1.00000
      6       1.2389      1.00000
      7       2.1257      1.00018
      8       2.2986      1.00776
      9       3.5443     -0.00000
     10       4.8074     -0.00000
     11       5.4843     -0.00000
     12       5.7677     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4053      1.00000
      2      -1.3282      1.00000
      3      -1.3274      1.00000
      4      -0.0600      1.00000
      5      -0.0505      1.00000
      6      -0.0138      1.00000
      7       1.6624      1.00000
      8       1.6634      1.00000
      9       3.1399     -0.00404
     10       4.9157     -0.00000
     11       5.2893     -0.00000
     12       5.2938     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.085  13.802   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.802  23.556   0.000  -0.004   0.000   0.000  -0.011   0.000
  0.000   0.000   1.879   0.000   0.000   5.468   0.000   0.000
 -0.002  -0.004   0.000   1.880  -0.000   0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468   0.000   0.000  15.774   0.000   0.000
 -0.007  -0.011   0.000   5.471  -0.000   0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.085  13.802   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.802  23.556   0.000  -0.004   0.000   0.000  -0.011   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.011  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
116.082 -61.999   0.000  -0.177  -0.000  -0.000  -0.008  -0.000
-61.999  33.114  -0.000   0.086   0.000   0.000   0.006   0.000
  0.000  -0.000   2.109  -0.000  -0.000  -0.327   0.000   0.000
 -0.177   0.086  -0.000   1.651   0.000   0.000  -0.254  -0.000
 -0.000   0.000  -0.000   0.000   2.109   0.000  -0.000  -0.327
 -0.000   0.000  -0.327   0.000   0.000   0.051  -0.000  -0.000
 -0.008   0.006   0.000  -0.254  -0.000  -0.000   0.039   0.000
 -0.000   0.000   0.000  -0.000  -0.327  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0014: real time      0.0015
    FORHF :  cpu time    262.4979: real time    264.3684
    FORNL :  cpu time      0.3722: real time      0.3772
    FORCOR:  cpu time      1.8833: real time      1.8942
    OFIELD:  cpu time      0.0005: real time      0.0005

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.103E-05 0.922E-06 0.156E+03   0.381E-13 0.284E-13 -.155E+03   0.795E-06 -.109E-05 -.108E+01
   0.656E-06 0.418E-06 0.534E+02   -.145E-12 -.857E-13 -.532E+02   -.773E-06 -.615E-06 -.206E+00
   0.586E-06 0.236E-05 -.532E+02   0.153E-12 0.880E-13 0.530E+02   -.941E-06 -.215E-05 0.171E+00
   -.165E-05 -.188E-05 -.156E+03   -.459E-13 -.259E-13 0.155E+03   0.202E-05 0.186E-05 0.112E+01
 -----------------------------------------------------------------------------------------------
   -.176E-05 0.176E-05 0.320E-02   0.721E-15 0.484E-14 0.000E+00   0.110E-05 -.199E-05 0.291E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000      0.040252
      1.42873      0.82488      2.35609        -0.000000     -0.000000     -0.001396
      2.85746      1.64976      4.64070         0.000000      0.000001     -0.019224
      0.00000      0.00000      6.98966        -0.000000     -0.000000     -0.019633
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000000      0.005949


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.94432236 eV

  energy  without entropy=      -10.94046047  energy(sigma->0) =      -10.94303506
 
 d Force =-0.4799482E-04[-0.574E-04,-0.385E-04]  d Energy =-0.4307070E-04-0.492E-05
 d Force = 0.3885626E+00[ 0.388E+00, 0.389E+00]  d Ewald  = 0.3885626E+00-0.176E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.8678: real time      1.8788


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.365E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   4.0759
 eigenvalue spectrum of G is  4.0759


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      1.0631: real time      1.1121
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0487: real time      0.0490
    POTLOK:  cpu time      1.8665: real time      1.8783
    EDDIAG:  cpu time    320.3483: real time    323.0700
    CHARGE:  cpu time      0.2004: real time      0.2029
 writing wavefunctions
     LOOP+:  cpu time   2526.0204: real time   2547.0719


--------------------------------------- Iteration     12(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6456: real time      0.6513
    SETDIJ:  cpu time      1.2343: real time      1.2396
    TRIAL :  cpu time    320.3221: real time    322.9238
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2021: real time      0.2038
    --------------------------------------------
      LOOP:  cpu time    322.4145: real time    325.0297

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2294621E-03  (-0.1794978E-03)
 number of electron      12.0000000 magnetization      -0.0000053
 augmentation part       -0.0010680 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.35829015
  -Hartree energ DENC   =      -513.63929143
  -exchange      EXHF   =        26.52391315
  -V(xc)+E(xc)   XCENC  =       -66.88069140
  PAW double counting   =     81263.94990765   -81183.18605063
  entropy T*S    EENTRO =        -0.00389944
  eigenvalues    EBANDS =       -34.97571090
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94408889 eV

  energy without entropy =      -10.94018944  energy(sigma->0) =      -10.94278907
  exchange ACFDT corr.  =        -0.00499365  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6442: real time      0.6498
    SETDIJ:  cpu time      1.2365: real time      1.2418
    TRIAL :  cpu time    320.4332: real time    323.0307
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2007: real time      0.2024
    --------------------------------------------
      LOOP:  cpu time    322.5183: real time    325.1284

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1387618E-03  (-0.1159922E-03)
 number of electron      12.0000000 magnetization      -0.0000054
 augmentation part       -0.0010655 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.35829015
  -Hartree energ DENC   =      -513.80873667
  -exchange      EXHF   =        26.52518007
  -V(xc)+E(xc)   XCENC  =       -66.88027082
  PAW double counting   =     81267.52768879   -81186.76386382
  entropy T*S    EENTRO =        -0.00390668
  eigenvalues    EBANDS =       -34.80804905
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94422765 eV

  energy without entropy =      -10.94032097  energy(sigma->0) =      -10.94292542
  exchange ACFDT corr.  =        -0.00500669  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6439: real time      0.6496
    SETDIJ:  cpu time      1.2325: real time      1.2377
    TRIAL :  cpu time    320.9048: real time    323.5239
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2008: real time      0.2026
    --------------------------------------------
      LOOP:  cpu time    322.9855: real time    325.6174

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8539151E-04  (-0.6616578E-04)
 number of electron      12.0000000 magnetization      -0.0000053
 augmentation part       -0.0010618 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.35829015
  -Hartree energ DENC   =      -513.92497665
  -exchange      EXHF   =        26.52621583
  -V(xc)+E(xc)   XCENC  =       -66.87992411
  PAW double counting   =     81271.03731015   -81190.27352068
  entropy T*S    EENTRO =        -0.00390662
  eigenvalues    EBANDS =       -34.69323419
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94431304 eV

  energy without entropy =      -10.94040642  energy(sigma->0) =      -10.94301083
  exchange ACFDT corr.  =        -0.00501303  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6488
    SETDIJ:  cpu time      1.2330: real time      1.2383
    TRIAL :  cpu time    320.8752: real time    323.4827
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2013: real time      0.2031
    --------------------------------------------
      LOOP:  cpu time    322.9564: real time    325.5766

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5244355E-04  (-0.4022567E-04)
 number of electron      12.0000000 magnetization      -0.0000052
 augmentation part       -0.0010579 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.35829015
  -Hartree energ DENC   =      -513.92386403
  -exchange      EXHF   =        26.52650464
  -V(xc)+E(xc)   XCENC  =       -66.87982911
  PAW double counting   =     81272.52666916   -81191.76286253
  entropy T*S    EENTRO =        -0.00390333
  eigenvalues    EBANDS =       -34.69480030
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94436548 eV

  energy without entropy =      -10.94046215  energy(sigma->0) =      -10.94306437
  exchange ACFDT corr.  =        -0.00501372  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6432: real time      0.6489
    SETDIJ:  cpu time      1.2342: real time      1.2395
    TRIAL :  cpu time    321.0917: real time    323.7146
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2014: real time      0.2032
    --------------------------------------------
      LOOP:  cpu time    323.1742: real time    325.8099

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3026071E-04  (-0.1942853E-04)
 number of electron      12.0000000 magnetization      -0.0000051
 augmentation part       -0.0010552 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.35829015
  -Hartree energ DENC   =      -513.86996874
  -exchange      EXHF   =        26.52635059
  -V(xc)+E(xc)   XCENC  =       -66.87988460
  PAW double counting   =     81272.54749260   -81191.78363264
  entropy T*S    EENTRO =        -0.00390143
  eigenvalues    EBANDS =       -34.74857292
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94439574 eV

  energy without entropy =      -10.94049431  energy(sigma->0) =      -10.94309527
  exchange ACFDT corr.  =        -0.00500452  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6490
    SETDIJ:  cpu time      1.2344: real time      1.2397
    TRIAL :  cpu time    320.4845: real time    323.1129
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2014: real time      0.2032
    --------------------------------------------
      LOOP:  cpu time    322.5674: real time    325.2086

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1507469E-04  (-0.1241653E-04)
 number of electron      12.0000000 magnetization      -0.0000051
 augmentation part       -0.0010535 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.35829015
  -Hartree energ DENC   =      -513.83883436
  -exchange      EXHF   =        26.52619930
  -V(xc)+E(xc)   XCENC  =       -66.87993935
  PAW double counting   =     81271.94635012   -81191.18244220
  entropy T*S    EENTRO =        -0.00390186
  eigenvalues    EBANDS =       -34.77956620
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94441082 eV

  energy without entropy =      -10.94050896  energy(sigma->0) =      -10.94311020
  exchange ACFDT corr.  =        -0.00499424  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6492
    SETDIJ:  cpu time      1.2352: real time      1.2405
    TRIAL :  cpu time    321.0992: real time    323.7259
    CORREC:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.2009: real time      0.2026
    --------------------------------------------
      LOOP:  cpu time    323.1823: real time    325.8220

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1013494E-04  (-0.7628907E-05)
 number of electron      12.0000000 magnetization      -0.0000050
 augmentation part       -0.0010524 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.35829015
  -Hartree energ DENC   =      -513.84560780
  -exchange      EXHF   =        26.52619339
  -V(xc)+E(xc)   XCENC  =       -66.87994331
  PAW double counting   =     81271.50303821   -81190.73910504
  entropy T*S    EENTRO =        -0.00390288
  eigenvalues    EBANDS =       -34.77281784
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94442095 eV

  energy without entropy =      -10.94051808  energy(sigma->0) =      -10.94311999
  exchange ACFDT corr.  =        -0.00499355  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6443: real time      0.6500
    SETDIJ:  cpu time      1.2310: real time      1.2363
    TRIAL :  cpu time    320.5667: real time    323.1729
    CORREC:  cpu time      0.0031: real time      0.0031
    EDDIAG:  cpu time    321.3118: real time    324.0148
    CHARGE:  cpu time      0.2004: real time      0.2021
    --------------------------------------------
      LOOP:  cpu time    643.9581: real time    649.2801

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5931841E-05  (-0.4102546E-05)
 number of electron      12.0000000 magnetization      -0.0000049
 augmentation part       -0.0010515 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       282.35829015
  -Hartree energ DENC   =      -513.86291552
  -exchange      EXHF   =        26.52625444
  -V(xc)+E(xc)   XCENC  =       -66.87992766
  PAW double counting   =     81271.14702401   -81190.38305383
  entropy T*S    EENTRO =        -0.00390305
  eigenvalues    EBANDS =       -34.75561620
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94442688 eV

  energy without entropy =      -10.94052383  energy(sigma->0) =      -10.94312587
  exchange ACFDT corr.  =        -0.00499411  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.8568


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4518       2 -70.3559       3 -70.3559       4 -70.4484
 
 
 
 E-fermi :   2.7016     XC(G=0):  -4.7737     alpha+bet : -8.1680

 Fermi energy:         2.7015694632

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3782      1.00000
      2      -9.9973      1.00000
      3      -8.0371      1.00000
      4      -5.1817      1.00000
      5      -1.8996      1.00000
      6       2.1163      1.00013
      7       4.5186     -0.00000
      8       6.5249     -0.00000
      9       6.7220     -0.00000
     10      10.8549      0.00000
     11      10.8636      0.00000
     12      15.5149      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1700      1.00000
      2      -9.7883      1.00000
      3      -7.8269      1.00000
      4      -4.9671      1.00000
      5      -1.6896      1.00000
      6       2.3223      1.01075
      7       4.6962     -0.00000
      8       6.6979     -0.00000
      9       6.8910     -0.00000
     10      10.9730      0.00000
     11      11.0099      0.00000
     12      12.6081      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1700      1.00000
      2      -9.7883      1.00000
      3      -7.8269      1.00000
      4      -4.9671      1.00000
      5      -1.6896      1.00000
      6       2.3223      1.01075
      7       4.6962     -0.00000
      8       6.6979     -0.00000
      9       6.8910     -0.00000
     10      10.9730      0.00000
     11      11.0099      0.00000
     12      12.6081      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1700      1.00000
      2      -9.7883      1.00000
      3      -7.8269      1.00000
      4      -4.9671      1.00000
      5      -1.6896      1.00000
      6       2.3223      1.01075
      7       4.6962     -0.00000
      8       6.6979     -0.00000
      9       6.8910     -0.00000
     10      10.9730      0.00000
     11      11.0099      0.00000
     12      12.6081      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5456      1.00000
      2      -9.1612      1.00000
      3      -7.1961      1.00000
      4      -4.3249      1.00000
      5      -1.0623      1.00000
      6       2.9159     -0.03057
      7       5.2171     -0.00000
      8       7.1855     -0.00000
      9       7.3630     -0.00000
     10       9.0995      0.00000
     11      10.0822      0.00000
     12      11.4942      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5456      1.00000
      2      -9.1612      1.00000
      3      -7.1961      1.00000
      4      -4.3249      1.00000
      5      -1.0623      1.00000
      6       2.9159     -0.03057
      7       5.2171     -0.00000
      8       7.1855     -0.00000
      9       7.3630     -0.00000
     10       9.0995      0.00000
     11      10.0822      0.00000
     12      11.4936      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5456      1.00000
      2      -9.1612      1.00000
      3      -7.1961      1.00000
      4      -4.3249      1.00000
      5      -1.0623      1.00000
      6       2.9159     -0.03057
      7       5.2171     -0.00000
      8       7.1855     -0.00000
      9       7.3630     -0.00000
     10       9.0995      0.00000
     11      10.0822      0.00000
     12      11.4936      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5040      1.00000
      2      -8.1147      1.00000
      3      -6.1440      1.00000
      4      -3.2596      1.00000
      5      -0.0301      1.00000
      6       3.7725     -0.00000
      7       5.3877     -0.00000
      8       6.2461     -0.00000
      9       6.7562     -0.00000
     10       8.0971     -0.00000
     11       8.2397      0.00000
     12       8.6180      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5040      1.00000
      2      -8.1147      1.00000
      3      -6.1440      1.00000
      4      -3.2596      1.00000
      5      -0.0301      1.00000
      6       3.7725     -0.00000
      7       5.3877     -0.00000
      8       6.2461     -0.00000
      9       6.7562     -0.00000
     10       8.0971     -0.00000
     11       8.2397      0.00000
     12       8.6180      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5040      1.00000
      2      -8.1147      1.00000
      3      -6.1440      1.00000
      4      -3.2596      1.00000
      5      -0.0301      1.00000
      6       3.7725     -0.00000
      7       5.3877     -0.00000
      8       6.2461     -0.00000
      9       6.7562     -0.00000
     10       8.0971     -0.00000
     11       8.2397      0.00000
     12       8.6180      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0433      1.00000
      2      -6.6467      1.00000
      3      -4.6711      1.00000
      4      -1.7939      1.00000
      5       1.2086      1.00000
      6       2.1828      1.00073
      7       3.4803     -0.00000
      8       5.2303     -0.00000
      9       5.4149     -0.00000
     10       7.3802     -0.00000
     11       7.8912     -0.00000
     12      10.3366      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0433      1.00000
      2      -6.6467      1.00000
      3      -4.6711      1.00000
      4      -1.7939      1.00000
      5       1.2086      1.00000
      6       2.1828      1.00073
      7       3.4803     -0.00000
      8       5.2303     -0.00000
      9       5.4149     -0.00000
     10       7.3802     -0.00000
     11       7.8912     -0.00000
     12      10.3525      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0433      1.00000
      2      -6.6467      1.00000
      3      -4.6711      1.00000
      4      -1.7939      1.00000
      5       1.2086      1.00000
      6       2.1828      1.00073
      7       3.4803     -0.00000
      8       5.2303     -0.00000
      9       5.4149     -0.00000
     10       7.3802     -0.00000
     11       7.8912     -0.00000
     12      10.3815      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1598      1.00000
      2      -4.7569      1.00000
      3      -2.7977      1.00000
      4      -1.2022      1.00000
      5      -0.1878      1.00000
      6       0.7479      1.00000
      7       2.3836      1.02332
      8       3.3891     -0.00001
      9       5.1025     -0.00000
     10       6.9148     -0.00000
     11       7.8921     -0.00000
     12       9.8796      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1598      1.00000
      2      -4.7569      1.00000
      3      -2.7977      1.00000
      4      -1.2022      1.00000
      5      -0.1878      1.00000
      6       0.7479      1.00000
      7       2.3836      1.02332
      8       3.3891     -0.00001
      9       5.1025     -0.00000
     10       6.9148     -0.00000
     11       7.8921     -0.00000
     12       9.8480      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1598      1.00000
      2      -4.7569      1.00000
      3      -2.7977      1.00000
      4      -1.2022      1.00000
      5      -0.1878      1.00000
      6       0.7479      1.00000
      7       2.3836      1.02332
      8       3.3891     -0.00001
      9       5.1025     -0.00000
     10       6.9148     -0.00000
     11       7.8921     -0.00000
     12       9.7760      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8725      1.00000
      2      -3.8371      1.00000
      3      -2.5105      1.00000
      4      -2.4503      1.00000
      5      -0.8224      1.00000
      6       0.0393      1.00000
      7       2.4059      1.02846
      8       2.7728      0.22381
      9       5.2732     -0.00000
     10       5.7177     -0.00000
     11       8.5176      0.00000
     12       9.1954      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8725      1.00000
      2      -3.8371      1.00000
      3      -2.5105      1.00000
      4      -2.4503      1.00000
      5      -0.8224      1.00000
      6       0.0393      1.00000
      7       2.4059      1.02846
      8       2.7728      0.22381
      9       5.2732     -0.00000
     10       5.7177     -0.00000
     11       8.5176      0.00000
     12       9.4087      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8725      1.00000
      2      -3.8371      1.00000
      3      -2.5105      1.00000
      4      -2.4503      1.00000
      5      -0.8224      1.00000
      6       0.0393      1.00000
      7       2.4059      1.02846
      8       2.7728      0.22381
      9       5.2732     -0.00000
     10       5.7177     -0.00000
     11       8.5176      0.00000
     12       9.0650      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7537      1.00000
      2      -9.3703      1.00000
      3      -7.4064      1.00000
      4      -4.5387      1.00000
      5      -1.2709      1.00000
      6       2.7224      0.41891
      7       5.0465     -0.00000
      8       7.0361     -0.00000
      9       7.2172     -0.00000
     10      10.7234      0.00000
     11      10.8094      0.00000
     12      11.4095      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7537      1.00000
      2      -9.3703      1.00000
      3      -7.4064      1.00000
      4      -4.5387      1.00000
      5      -1.2709      1.00000
      6       2.7224      0.41891
      7       5.0465     -0.00000
      8       7.0361     -0.00000
      9       7.2172     -0.00000
     10      10.7234      0.00000
     11      10.8094      0.00000
     12      11.4113      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7537      1.00000
      2      -9.3703      1.00000
      3      -7.4064      1.00000
      4      -4.5387      1.00000
      5      -1.2709      1.00000
      6       2.7224      0.41891
      7       5.0465     -0.00000
      8       7.0361     -0.00000
      9       7.2172     -0.00000
     10      10.7234      0.00000
     11      10.8094      0.00000
     12      11.4099      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9208      1.00000
      2      -8.5335      1.00000
      3      -6.5650      1.00000
      4      -3.6847      1.00000
      5      -0.4396      1.00000
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      7       5.7016     -0.00000
      8       7.1574     -0.00000
      9       7.7371     -0.00000
     10       8.1562     -0.00000
     11       8.5581      0.00000
     12       9.5613      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9208      1.00000
      2      -8.5335      1.00000
      3      -6.5650      1.00000
      4      -3.6847      1.00000
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      8       7.1574     -0.00000
      9       7.7371     -0.00000
     10       8.1562     -0.00000
     11       8.5581      0.00000
     12       9.5615      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9208      1.00000
      2      -8.5335      1.00000
      3      -6.5650      1.00000
      4      -3.6847      1.00000
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      8       7.1574     -0.00000
      9       7.7371     -0.00000
     10       8.1562     -0.00000
     11       8.5581      0.00000
     12       9.5607      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9208      1.00000
      2      -8.5335      1.00000
      3      -6.5650      1.00000
      4      -3.6847      1.00000
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      8       7.1574     -0.00000
      9       7.7371     -0.00000
     10       8.1562     -0.00000
     11       8.5581      0.00000
     12       9.5615      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9208      1.00000
      2      -8.5335      1.00000
      3      -6.5650      1.00000
      4      -3.6847      1.00000
      5      -0.4396      1.00000
      6       3.4727     -0.00000
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      8       7.1574     -0.00000
      9       7.7371     -0.00000
     10       8.1562     -0.00000
     11       8.5581      0.00000
     12       9.5612      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9208      1.00000
      2      -8.5335      1.00000
      3      -6.5650      1.00000
      4      -3.6847      1.00000
      5      -0.4396      1.00000
      6       3.4727     -0.00000
      7       5.7016     -0.00000
      8       7.1574     -0.00000
      9       7.7371     -0.00000
     10       8.1562     -0.00000
     11       8.5581      0.00000
     12       9.5656      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6698      1.00000
      2      -7.2762      1.00000
      3      -5.3020      1.00000
      4      -2.4145      1.00000
      5       0.7692      1.00000
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      8       5.3616     -0.00000
      9       6.7178     -0.00000
     10       7.0886     -0.00000
     11       8.2094      0.00000
     12       8.9647      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6698      1.00000
      2      -7.2762      1.00000
      3      -5.3020      1.00000
      4      -2.4145      1.00000
      5       0.7692      1.00000
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      8       5.3616     -0.00000
      9       6.7178     -0.00000
     10       7.0886     -0.00000
     11       8.2094      0.00000
     12       8.9647      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6698      1.00000
      2      -7.2762      1.00000
      3      -5.3020      1.00000
      4      -2.4145      1.00000
      5       0.7692      1.00000
      6       3.6408     -0.00000
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      8       5.3616     -0.00000
      9       6.7178     -0.00000
     10       7.0886     -0.00000
     11       8.2094      0.00000
     12       8.9647      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6698      1.00000
      2      -7.2762      1.00000
      3      -5.3020      1.00000
      4      -2.4145      1.00000
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      6       3.6408     -0.00000
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      8       5.3616     -0.00000
      9       6.7178     -0.00000
     10       7.0886     -0.00000
     11       8.2094      0.00000
     12       8.9647      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6698      1.00000
      2      -7.2762      1.00000
      3      -5.3020      1.00000
      4      -2.4145      1.00000
      5       0.7692      1.00000
      6       3.6408     -0.00000
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      8       5.3616     -0.00000
      9       6.7178     -0.00000
     10       7.0886     -0.00000
     11       8.2094      0.00000
     12       8.9647      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6698      1.00000
      2      -7.2762      1.00000
      3      -5.3020      1.00000
      4      -2.4145      1.00000
      5       0.7692      1.00000
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      8       5.3616     -0.00000
      9       6.7178     -0.00000
     10       7.0886     -0.00000
     11       8.2094      0.00000
     12       8.9647      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -6.9978      1.00000
      2      -5.5964      1.00000
      3      -3.6228      1.00000
      4      -0.8182      1.00000
      5       0.5228      1.00000
      6       1.9453      1.00000
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      8       3.9540     -0.00000
      9       6.0441     -0.00000
     10       6.6313     -0.00000
     11       7.6243     -0.00000
     12       8.6493      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.9978      1.00000
      2      -5.5964      1.00000
      3      -3.6228      1.00000
      4      -0.8182      1.00000
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      6       1.9453      1.00000
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      8       3.9540     -0.00000
      9       6.0441     -0.00000
     10       6.6313     -0.00000
     11       7.6243     -0.00000
     12       8.6513      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.9978      1.00000
      2      -5.5964      1.00000
      3      -3.6228      1.00000
      4      -0.8182      1.00000
      5       0.5228      1.00000
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      8       3.9540     -0.00000
      9       6.0441     -0.00000
     10       6.6313     -0.00000
     11       7.6243     -0.00000
     12       8.6515      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -6.9978      1.00000
      2      -5.5964      1.00000
      3      -3.6228      1.00000
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      5       0.5228      1.00000
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      8       3.9540     -0.00000
      9       6.0441     -0.00000
     10       6.6313     -0.00000
     11       7.6243     -0.00000
     12       8.6518      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.9978      1.00000
      2      -5.5964      1.00000
      3      -3.6228      1.00000
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      5       0.5228      1.00000
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      8       3.9540     -0.00000
      9       6.0441     -0.00000
     10       6.6313     -0.00000
     11       7.6243     -0.00000
     12       8.6514      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.9978      1.00000
      2      -5.5964      1.00000
      3      -3.6228      1.00000
      4      -0.8182      1.00000
      5       0.5228      1.00000
      6       1.9453      1.00000
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      8       3.9540     -0.00000
      9       6.0441     -0.00000
     10       6.6313     -0.00000
     11       7.6243     -0.00000
     12       8.6519      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9020      1.00000
      2      -3.5019      1.00000
      3      -2.3987      1.00000
      4      -1.6616      1.00000
      5      -0.9059      1.00000
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     10       6.7149     -0.00000
     11       7.1689     -0.00000
     12       8.0574     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9020      1.00000
      2      -3.5019      1.00000
      3      -2.3987      1.00000
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     10       6.7149     -0.00000
     11       7.1689     -0.00000
     12       8.0574     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9020      1.00000
      2      -3.5019      1.00000
      3      -2.3987      1.00000
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     10       6.7149     -0.00000
     11       7.1689     -0.00000
     12       8.0574     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9020      1.00000
      2      -3.5019      1.00000
      3      -2.3987      1.00000
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      8       3.9302     -0.00000
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     10       6.7149     -0.00000
     11       7.1689     -0.00000
     12       8.0574     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9020      1.00000
      2      -3.5019      1.00000
      3      -2.3987      1.00000
      4      -1.6616      1.00000
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      8       3.9302     -0.00000
      9       4.5156     -0.00000
     10       6.7149     -0.00000
     11       7.1689     -0.00000
     12       8.0574     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9020      1.00000
      2      -3.5019      1.00000
      3      -2.3987      1.00000
      4      -1.6616      1.00000
      5      -0.9059      1.00000
      6       0.9832      1.00000
      7       1.7298      1.00000
      8       3.9302     -0.00000
      9       4.5156     -0.00000
     10       6.7149     -0.00000
     11       7.1689     -0.00000
     12       8.0574     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8785      1.00000
      2      -7.4859      1.00000
      3      -5.5124      1.00000
      4      -2.6239      1.00000
      5       0.5808      1.00000
      6       4.2568     -0.00000
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      8       6.1795     -0.00000
      9       6.8405     -0.00000
     10       7.2030     -0.00000
     11       7.3340     -0.00000
     12       8.7142      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8785      1.00000
      2      -7.4859      1.00000
      3      -5.5124      1.00000
      4      -2.6239      1.00000
      5       0.5808      1.00000
      6       4.2568     -0.00000
      7       5.7243     -0.00000
      8       6.1795     -0.00000
      9       6.8405     -0.00000
     10       7.2030     -0.00000
     11       7.3340     -0.00000
     12       8.7142      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8785      1.00000
      2      -7.4859      1.00000
      3      -5.5124      1.00000
      4      -2.6239      1.00000
      5       0.5808      1.00000
      6       4.2568     -0.00000
      7       5.7243     -0.00000
      8       6.1795     -0.00000
      9       6.8405     -0.00000
     10       7.2030     -0.00000
     11       7.3340     -0.00000
     12       8.7142      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4165      1.00000
      2      -6.0164      1.00000
      3      -4.0403      1.00000
      4      -1.1717      1.00000
      5       1.7918      1.00000
      6       2.7708      0.22960
      7       4.0508     -0.00000
      8       4.8058     -0.00000
      9       5.6909     -0.00000
     10       5.9647     -0.00000
     11       6.6501     -0.00000
     12       7.7795     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4165      1.00000
      2      -6.0164      1.00000
      3      -4.0403      1.00000
      4      -1.1717      1.00000
      5       1.7918      1.00000
      6       2.7708      0.22960
      7       4.0508     -0.00000
      8       4.8058     -0.00000
      9       5.6909     -0.00000
     10       5.9647     -0.00000
     11       6.6501     -0.00000
     12       7.7795     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4165      1.00000
      2      -6.0164      1.00000
      3      -4.0403      1.00000
      4      -1.1717      1.00000
      5       1.7918      1.00000
      6       2.7708      0.22960
      7       4.0508     -0.00000
      8       4.8058     -0.00000
      9       5.6909     -0.00000
     10       5.9647     -0.00000
     11       6.6501     -0.00000
     12       7.7795     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4165      1.00000
      2      -6.0164      1.00000
      3      -4.0403      1.00000
      4      -1.1717      1.00000
      5       1.7918      1.00000
      6       2.7708      0.22959
      7       4.0508     -0.00000
      8       4.8058     -0.00000
      9       5.6909     -0.00000
     10       5.9647     -0.00000
     11       6.6501     -0.00000
     12       7.7795     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4165      1.00000
      2      -6.0164      1.00000
      3      -4.0403      1.00000
      4      -1.1717      1.00000
      5       1.7918      1.00000
      6       2.7708      0.22960
      7       4.0508     -0.00000
      8       4.8058     -0.00000
      9       5.6909     -0.00000
     10       5.9647     -0.00000
     11       6.6501     -0.00000
     12       7.7795     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4165      1.00000
      2      -6.0164      1.00000
      3      -4.0403      1.00000
      4      -1.1717      1.00000
      5       1.7918      1.00000
      6       2.7708      0.22960
      7       4.0508     -0.00000
      8       4.8058     -0.00000
      9       5.6909     -0.00000
     10       5.9647     -0.00000
     11       6.6501     -0.00000
     12       7.7795     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5315      1.00000
      2      -4.1264      1.00000
      3      -2.1743      1.00000
      4      -0.5870      1.00000
      5       0.4121      1.00000
      6       1.3459      1.00000
      7       2.9325     -0.03452
      8       3.7674     -0.00000
      9       4.4707     -0.00000
     10       5.4370     -0.00000
     11       6.2149     -0.00000
     12       7.6377     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5315      1.00000
      2      -4.1264      1.00000
      3      -2.1743      1.00000
      4      -0.5870      1.00000
      5       0.4121      1.00000
      6       1.3459      1.00000
      7       2.9325     -0.03452
      8       3.7674     -0.00000
      9       4.4707     -0.00000
     10       5.4370     -0.00000
     11       6.2149     -0.00000
     12       7.6373     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5315      1.00000
      2      -4.1264      1.00000
      3      -2.1743      1.00000
      4      -0.5870      1.00000
      5       0.4121      1.00000
      6       1.3459      1.00000
      7       2.9325     -0.03452
      8       3.7674     -0.00000
      9       4.4707     -0.00000
     10       5.4370     -0.00000
     11       6.2149     -0.00000
     12       7.6367     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5315      1.00000
      2      -4.1264      1.00000
      3      -2.1743      1.00000
      4      -0.5870      1.00000
      5       0.4121      1.00000
      6       1.3459      1.00000
      7       2.9325     -0.03452
      8       3.7674     -0.00000
      9       4.4707     -0.00000
     10       5.4370     -0.00000
     11       6.2149     -0.00000
     12       7.6367     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5315      1.00000
      2      -4.1264      1.00000
      3      -2.1743      1.00000
      4      -0.5870      1.00000
      5       0.4121      1.00000
      6       1.3459      1.00000
      7       2.9325     -0.03452
      8       3.7674     -0.00000
      9       4.4707     -0.00000
     10       5.4370     -0.00000
     11       6.2149     -0.00000
     12       7.6371     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5315      1.00000
      2      -4.1264      1.00000
      3      -2.1743      1.00000
      4      -0.5870      1.00000
      5       0.4121      1.00000
      6       1.3459      1.00000
      7       2.9325     -0.03452
      8       3.7674     -0.00000
      9       4.4707     -0.00000
     10       5.4370     -0.00000
     11       6.2149     -0.00000
     12       7.6366     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2481      1.00000
      2      -3.2068      1.00000
      3      -1.8781      1.00000
      4      -1.8360      1.00000
      5      -0.2224      1.00000
      6       0.6605      1.00000
      7       2.8976     -0.02251
      8       3.1377     -0.00439
      9       4.3112     -0.00000
     10       5.6338     -0.00000
     11       5.9942     -0.00000
     12       6.4611     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2481      1.00000
      2      -3.2068      1.00000
      3      -1.8781      1.00000
      4      -1.8360      1.00000
      5      -0.2224      1.00000
      6       0.6605      1.00000
      7       2.8976     -0.02251
      8       3.1377     -0.00439
      9       4.3112     -0.00000
     10       5.6338     -0.00000
     11       5.9942     -0.00000
     12       6.4611     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2481      1.00000
      2      -3.2068      1.00000
      3      -1.8781      1.00000
      4      -1.8360      1.00000
      5      -0.2224      1.00000
      6       0.6605      1.00000
      7       2.8976     -0.02251
      8       3.1377     -0.00439
      9       4.3112     -0.00000
     10       5.6338     -0.00000
     11       5.9942     -0.00000
     12       6.4611     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7415      1.00000
      2      -4.3356      1.00000
      3      -2.3728      1.00000
      4       0.3355      1.00000
      5       1.5733      1.00000
      6       1.8663      1.00000
      7       3.0192     -0.02381
      8       3.3077     -0.00008
      9       4.0351     -0.00000
     10       4.7967     -0.00000
     11       5.6262     -0.00000
     12       7.3166     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7415      1.00000
      2      -4.3356      1.00000
      3      -2.3728      1.00000
      4       0.3355      1.00000
      5       1.5733      1.00000
      6       1.8663      1.00000
      7       3.0192     -0.02381
      8       3.3077     -0.00008
      9       4.0351     -0.00000
     10       4.7967     -0.00000
     11       5.6262     -0.00000
     12       7.3166     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7415      1.00000
      2      -4.3356      1.00000
      3      -2.3728      1.00000
      4       0.3354      1.00000
      5       1.5733      1.00000
      6       1.8663      1.00000
      7       3.0192     -0.02381
      8       3.3077     -0.00008
      9       4.0351     -0.00000
     10       4.7967     -0.00000
     11       5.6262     -0.00000
     12       7.3166     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6456      1.00000
      2      -2.2503      1.00000
      3      -1.1543      1.00000
      4      -0.4550      1.00000
      5       0.3140      1.00000
      6       1.2359      1.00000
      7       2.1265      1.00018
      8       2.2993      1.00758
      9       3.5468     -0.00000
     10       4.8084     -0.00000
     11       5.4882     -0.00000
     12       5.7696     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6456      1.00000
      2      -2.2503      1.00000
      3      -1.1543      1.00000
      4      -0.4550      1.00000
      5       0.3140      1.00000
      6       1.2359      1.00000
      7       2.1265      1.00018
      8       2.2993      1.00758
      9       3.5468     -0.00000
     10       4.8084     -0.00000
     11       5.4882     -0.00000
     12       5.7696     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6456      1.00000
      2      -2.2503      1.00000
      3      -1.1543      1.00000
      4      -0.4550      1.00000
      5       0.3140      1.00000
      6       1.2359      1.00000
      7       2.1265      1.00018
      8       2.2993      1.00758
      9       3.5468     -0.00000
     10       4.8084     -0.00000
     11       5.4882     -0.00000
     12       5.7696     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6456      1.00000
      2      -2.2503      1.00000
      3      -1.1543      1.00000
      4      -0.4550      1.00000
      5       0.3140      1.00000
      6       1.2359      1.00000
      7       2.1265      1.00018
      8       2.2993      1.00758
      9       3.5468     -0.00000
     10       4.8084     -0.00000
     11       5.4882     -0.00000
     12       5.7696     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6456      1.00000
      2      -2.2503      1.00000
      3      -1.1543      1.00000
      4      -0.4550      1.00000
      5       0.3140      1.00000
      6       1.2359      1.00000
      7       2.1265      1.00018
      8       2.2993      1.00758
      9       3.5468     -0.00000
     10       4.8084     -0.00000
     11       5.4882     -0.00000
     12       5.7696     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6456      1.00000
      2      -2.2503      1.00000
      3      -1.1543      1.00000
      4      -0.4550      1.00000
      5       0.3140      1.00000
      6       1.2359      1.00000
      7       2.1265      1.00018
      8       2.2993      1.00758
      9       3.5468     -0.00000
     10       4.8084     -0.00000
     11       5.4882     -0.00000
     12       5.7696     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4083      1.00000
      2      -1.3315      1.00000
      3      -1.3311      1.00000
      4      -0.0606      1.00000
      5      -0.0514      1.00000
      6      -0.0141      1.00000
      7       1.6627      1.00000
      8       1.6636      1.00000
      9       3.1406     -0.00412
     10       4.9187     -0.00000
     11       5.2937     -0.00000
     12       5.3000     -0.00000
 Fermi energy:         2.7015694632

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3782      1.00000
      2      -9.9973      1.00000
      3      -8.0371      1.00000
      4      -5.1817      1.00000
      5      -1.8996      1.00000
      6       2.1163      1.00013
      7       4.5186     -0.00000
      8       6.5249     -0.00000
      9       6.7220     -0.00000
     10      10.8549      0.00000
     11      10.8636      0.00000
     12      15.5130      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1700      1.00000
      2      -9.7883      1.00000
      3      -7.8269      1.00000
      4      -4.9671      1.00000
      5      -1.6896      1.00000
      6       2.3223      1.01074
      7       4.6962     -0.00000
      8       6.6979     -0.00000
      9       6.8910     -0.00000
     10      10.9730      0.00000
     11      11.0099      0.00000
     12      12.6081      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1700      1.00000
      2      -9.7883      1.00000
      3      -7.8269      1.00000
      4      -4.9671      1.00000
      5      -1.6896      1.00000
      6       2.3223      1.01074
      7       4.6962     -0.00000
      8       6.6979     -0.00000
      9       6.8910     -0.00000
     10      10.9730      0.00000
     11      11.0099      0.00000
     12      12.6081      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1700      1.00000
      2      -9.7883      1.00000
      3      -7.8269      1.00000
      4      -4.9671      1.00000
      5      -1.6896      1.00000
      6       2.3223      1.01074
      7       4.6962     -0.00000
      8       6.6979     -0.00000
      9       6.8910     -0.00000
     10      10.9730      0.00000
     11      11.0099      0.00000
     12      12.6081      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5456      1.00000
      2      -9.1612      1.00000
      3      -7.1961      1.00000
      4      -4.3249      1.00000
      5      -1.0623      1.00000
      6       2.9159     -0.03057
      7       5.2171     -0.00000
      8       7.1855     -0.00000
      9       7.3630     -0.00000
     10       9.0995      0.00000
     11      10.0822      0.00000
     12      11.4934      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5456      1.00000
      2      -9.1612      1.00000
      3      -7.1961      1.00000
      4      -4.3249      1.00000
      5      -1.0623      1.00000
      6       2.9159     -0.03057
      7       5.2171     -0.00000
      8       7.1855     -0.00000
      9       7.3630     -0.00000
     10       9.0995      0.00000
     11      10.0822      0.00000
     12      11.4934      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5456      1.00000
      2      -9.1612      1.00000
      3      -7.1961      1.00000
      4      -4.3249      1.00000
      5      -1.0623      1.00000
      6       2.9159     -0.03057
      7       5.2171     -0.00000
      8       7.1855     -0.00000
      9       7.3630     -0.00000
     10       9.0995      0.00000
     11      10.0822      0.00000
     12      11.4934      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5040      1.00000
      2      -8.1147      1.00000
      3      -6.1440      1.00000
      4      -3.2596      1.00000
      5      -0.0301      1.00000
      6       3.7725     -0.00000
      7       5.3877     -0.00000
      8       6.2461     -0.00000
      9       6.7562     -0.00000
     10       8.0971     -0.00000
     11       8.2397      0.00000
     12       8.6180      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5040      1.00000
      2      -8.1147      1.00000
      3      -6.1440      1.00000
      4      -3.2596      1.00000
      5      -0.0301      1.00000
      6       3.7725     -0.00000
      7       5.3877     -0.00000
      8       6.2461     -0.00000
      9       6.7562     -0.00000
     10       8.0971     -0.00000
     11       8.2397      0.00000
     12       8.6180      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5040      1.00000
      2      -8.1147      1.00000
      3      -6.1440      1.00000
      4      -3.2596      1.00000
      5      -0.0301      1.00000
      6       3.7725     -0.00000
      7       5.3877     -0.00000
      8       6.2461     -0.00000
      9       6.7562     -0.00000
     10       8.0971     -0.00000
     11       8.2397      0.00000
     12       8.6180      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0433      1.00000
      2      -6.6467      1.00000
      3      -4.6711      1.00000
      4      -1.7939      1.00000
      5       1.2086      1.00000
      6       2.1828      1.00073
      7       3.4803     -0.00000
      8       5.2303     -0.00000
      9       5.4149     -0.00000
     10       7.3802     -0.00000
     11       7.8912     -0.00000
     12      10.1287      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0433      1.00000
      2      -6.6467      1.00000
      3      -4.6711      1.00000
      4      -1.7939      1.00000
      5       1.2086      1.00000
      6       2.1828      1.00073
      7       3.4803     -0.00000
      8       5.2303     -0.00000
      9       5.4149     -0.00000
     10       7.3802     -0.00000
     11       7.8912     -0.00000
     12      10.3094      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0433      1.00000
      2      -6.6467      1.00000
      3      -4.6711      1.00000
      4      -1.7939      1.00000
      5       1.2086      1.00000
      6       2.1828      1.00073
      7       3.4803     -0.00000
      8       5.2303     -0.00000
      9       5.4149     -0.00000
     10       7.3802     -0.00000
     11       7.8912     -0.00000
     12      10.0580      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1598      1.00000
      2      -4.7569      1.00000
      3      -2.7977      1.00000
      4      -1.2022      1.00000
      5      -0.1878      1.00000
      6       0.7479      1.00000
      7       2.3836      1.02332
      8       3.3891     -0.00001
      9       5.1025     -0.00000
     10       6.9148     -0.00000
     11       7.8921     -0.00000
     12       9.8614      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1598      1.00000
      2      -4.7569      1.00000
      3      -2.7977      1.00000
      4      -1.2022      1.00000
      5      -0.1878      1.00000
      6       0.7479      1.00000
      7       2.3836      1.02332
      8       3.3891     -0.00001
      9       5.1025     -0.00000
     10       6.9148     -0.00000
     11       7.8921     -0.00000
     12       9.6120      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1598      1.00000
      2      -4.7569      1.00000
      3      -2.7977      1.00000
      4      -1.2022      1.00000
      5      -0.1878      1.00000
      6       0.7479      1.00000
      7       2.3836      1.02332
      8       3.3891     -0.00001
      9       5.1025     -0.00000
     10       6.9148     -0.00000
     11       7.8921     -0.00000
     12       9.7997      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8725      1.00000
      2      -3.8371      1.00000
      3      -2.5105      1.00000
      4      -2.4503      1.00000
      5      -0.8224      1.00000
      6       0.0393      1.00000
      7       2.4059      1.02846
      8       2.7728      0.22383
      9       5.2732     -0.00000
     10       5.7177     -0.00000
     11       8.5176      0.00000
     12       9.0685      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8725      1.00000
      2      -3.8371      1.00000
      3      -2.5105      1.00000
      4      -2.4503      1.00000
      5      -0.8224      1.00000
      6       0.0393      1.00000
      7       2.4059      1.02846
      8       2.7728      0.22383
      9       5.2732     -0.00000
     10       5.7177     -0.00000
     11       8.5176      0.00000
     12       9.0731      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8725      1.00000
      2      -3.8371      1.00000
      3      -2.5105      1.00000
      4      -2.4503      1.00000
      5      -0.8224      1.00000
      6       0.0393      1.00000
      7       2.4059      1.02846
      8       2.7728      0.22383
      9       5.2732     -0.00000
     10       5.7177     -0.00000
     11       8.5176      0.00000
     12       9.0640      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7537      1.00000
      2      -9.3703      1.00000
      3      -7.4064      1.00000
      4      -4.5387      1.00000
      5      -1.2709      1.00000
      6       2.7224      0.41893
      7       5.0464     -0.00000
      8       7.0361     -0.00000
      9       7.2172     -0.00000
     10      10.7234      0.00000
     11      10.8094      0.00000
     12      11.4095      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7537      1.00000
      2      -9.3703      1.00000
      3      -7.4064      1.00000
      4      -4.5387      1.00000
      5      -1.2709      1.00000
      6       2.7224      0.41893
      7       5.0464     -0.00000
      8       7.0361     -0.00000
      9       7.2172     -0.00000
     10      10.7234      0.00000
     11      10.8094      0.00000
     12      11.4097      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7537      1.00000
      2      -9.3703      1.00000
      3      -7.4064      1.00000
      4      -4.5387      1.00000
      5      -1.2709      1.00000
      6       2.7224      0.41893
      7       5.0464     -0.00000
      8       7.0361     -0.00000
      9       7.2172     -0.00000
     10      10.7234      0.00000
     11      10.8094      0.00000
     12      11.4111      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9208      1.00000
      2      -8.5335      1.00000
      3      -6.5650      1.00000
      4      -3.6847      1.00000
      5      -0.4396      1.00000
      6       3.4727     -0.00000
      7       5.7016     -0.00000
      8       7.1574     -0.00000
      9       7.7371     -0.00000
     10       8.1562     -0.00000
     11       8.5581      0.00000
     12       9.5604      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9208      1.00000
      2      -8.5335      1.00000
      3      -6.5650      1.00000
      4      -3.6847      1.00000
      5      -0.4396      1.00000
      6       3.4727     -0.00000
      7       5.7016     -0.00000
      8       7.1574     -0.00000
      9       7.7371     -0.00000
     10       8.1562     -0.00000
     11       8.5581      0.00000
     12       9.5604      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9208      1.00000
      2      -8.5335      1.00000
      3      -6.5650      1.00000
      4      -3.6847      1.00000
      5      -0.4396      1.00000
      6       3.4727     -0.00000
      7       5.7016     -0.00000
      8       7.1574     -0.00000
      9       7.7371     -0.00000
     10       8.1562     -0.00000
     11       8.5581      0.00000
     12       9.5604      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9208      1.00000
      2      -8.5335      1.00000
      3      -6.5650      1.00000
      4      -3.6847      1.00000
      5      -0.4396      1.00000
      6       3.4727     -0.00000
      7       5.7016     -0.00000
      8       7.1574     -0.00000
      9       7.7371     -0.00000
     10       8.1562     -0.00000
     11       8.5581      0.00000
     12       9.5604      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9208      1.00000
      2      -8.5335      1.00000
      3      -6.5650      1.00000
      4      -3.6847      1.00000
      5      -0.4396      1.00000
      6       3.4727     -0.00000
      7       5.7016     -0.00000
      8       7.1574     -0.00000
      9       7.7371     -0.00000
     10       8.1562     -0.00000
     11       8.5581      0.00000
     12       9.5604      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9208      1.00000
      2      -8.5335      1.00000
      3      -6.5650      1.00000
      4      -3.6847      1.00000
      5      -0.4396      1.00000
      6       3.4727     -0.00000
      7       5.7016     -0.00000
      8       7.1574     -0.00000
      9       7.7371     -0.00000
     10       8.1562     -0.00000
     11       8.5581      0.00000
     12       9.5604      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6698      1.00000
      2      -7.2762      1.00000
      3      -5.3020      1.00000
      4      -2.4145      1.00000
      5       0.7691      1.00000
      6       3.6408     -0.00000
      7       4.7440     -0.00000
      8       5.3616     -0.00000
      9       6.7178     -0.00000
     10       7.0886     -0.00000
     11       8.2094      0.00000
     12       8.9617      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6698      1.00000
      2      -7.2762      1.00000
      3      -5.3020      1.00000
      4      -2.4145      1.00000
      5       0.7691      1.00000
      6       3.6408     -0.00000
      7       4.7440     -0.00000
      8       5.3616     -0.00000
      9       6.7178     -0.00000
     10       7.0886     -0.00000
     11       8.2094      0.00000
     12       8.9618      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6698      1.00000
      2      -7.2762      1.00000
      3      -5.3020      1.00000
      4      -2.4145      1.00000
      5       0.7691      1.00000
      6       3.6408     -0.00000
      7       4.7440     -0.00000
      8       5.3616     -0.00000
      9       6.7178     -0.00000
     10       7.0886     -0.00000
     11       8.2094      0.00000
     12       8.9618      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6698      1.00000
      2      -7.2762      1.00000
      3      -5.3020      1.00000
      4      -2.4145      1.00000
      5       0.7691      1.00000
      6       3.6408     -0.00000
      7       4.7440     -0.00000
      8       5.3616     -0.00000
      9       6.7178     -0.00000
     10       7.0886     -0.00000
     11       8.2094      0.00000
     12       8.9617      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6698      1.00000
      2      -7.2762      1.00000
      3      -5.3020      1.00000
      4      -2.4145      1.00000
      5       0.7691      1.00000
      6       3.6408     -0.00000
      7       4.7440     -0.00000
      8       5.3616     -0.00000
      9       6.7178     -0.00000
     10       7.0886     -0.00000
     11       8.2094      0.00000
     12       8.9617      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6698      1.00000
      2      -7.2762      1.00000
      3      -5.3020      1.00000
      4      -2.4145      1.00000
      5       0.7691      1.00000
      6       3.6408     -0.00000
      7       4.7440     -0.00000
      8       5.3616     -0.00000
      9       6.7178     -0.00000
     10       7.0886     -0.00000
     11       8.2094      0.00000
     12       8.9618      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -6.9978      1.00000
      2      -5.5964      1.00000
      3      -3.6228      1.00000
      4      -0.8182      1.00000
      5       0.5228      1.00000
      6       1.9453      1.00000
      7       2.7106      0.46526
      8       3.9540     -0.00000
      9       6.0441     -0.00000
     10       6.6313     -0.00000
     11       7.6243     -0.00000
     12       8.4470      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.9978      1.00000
      2      -5.5964      1.00000
      3      -3.6228      1.00000
      4      -0.8182      1.00000
      5       0.5228      1.00000
      6       1.9453      1.00000
      7       2.7106      0.46526
      8       3.9540     -0.00000
      9       6.0441     -0.00000
     10       6.6313     -0.00000
     11       7.6243     -0.00000
     12       8.4473      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.9978      1.00000
      2      -5.5964      1.00000
      3      -3.6228      1.00000
      4      -0.8182      1.00000
      5       0.5228      1.00000
      6       1.9453      1.00000
      7       2.7106      0.46526
      8       3.9540     -0.00000
      9       6.0441     -0.00000
     10       6.6313     -0.00000
     11       7.6243     -0.00000
     12       8.4474      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -6.9978      1.00000
      2      -5.5964      1.00000
      3      -3.6228      1.00000
      4      -0.8182      1.00000
      5       0.5228      1.00000
      6       1.9453      1.00000
      7       2.7106      0.46526
      8       3.9540     -0.00000
      9       6.0441     -0.00000
     10       6.6313     -0.00000
     11       7.6243     -0.00000
     12       8.4514      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.9978      1.00000
      2      -5.5964      1.00000
      3      -3.6228      1.00000
      4      -0.8182      1.00000
      5       0.5228      1.00000
      6       1.9453      1.00000
      7       2.7106      0.46526
      8       3.9540     -0.00000
      9       6.0441     -0.00000
     10       6.6313     -0.00000
     11       7.6243     -0.00000
     12       8.4504      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -6.9978      1.00000
      2      -5.5964      1.00000
      3      -3.6228      1.00000
      4      -0.8182      1.00000
      5       0.5228      1.00000
      6       1.9453      1.00000
      7       2.7106      0.46526
      8       3.9540     -0.00000
      9       6.0441     -0.00000
     10       6.6313     -0.00000
     11       7.6243     -0.00000
     12       8.4474      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9020      1.00000
      2      -3.5019      1.00000
      3      -2.3987      1.00000
      4      -1.6616      1.00000
      5      -0.9059      1.00000
      6       0.9831      1.00000
      7       1.7298      1.00000
      8       3.9302     -0.00000
      9       4.5156     -0.00000
     10       6.7149     -0.00000
     11       7.1689     -0.00000
     12       8.0574     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9020      1.00000
      2      -3.5019      1.00000
      3      -2.3987      1.00000
      4      -1.6616      1.00000
      5      -0.9059      1.00000
      6       0.9831      1.00000
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      8       3.9302     -0.00000
      9       4.5156     -0.00000
     10       6.7149     -0.00000
     11       7.1689     -0.00000
     12       8.0574     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9020      1.00000
      2      -3.5019      1.00000
      3      -2.3987      1.00000
      4      -1.6616      1.00000
      5      -0.9059      1.00000
      6       0.9831      1.00000
      7       1.7298      1.00000
      8       3.9302     -0.00000
      9       4.5156     -0.00000
     10       6.7149     -0.00000
     11       7.1689     -0.00000
     12       8.0574     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9020      1.00000
      2      -3.5019      1.00000
      3      -2.3987      1.00000
      4      -1.6616      1.00000
      5      -0.9059      1.00000
      6       0.9831      1.00000
      7       1.7298      1.00000
      8       3.9302     -0.00000
      9       4.5156     -0.00000
     10       6.7149     -0.00000
     11       7.1689     -0.00000
     12       8.0574     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9020      1.00000
      2      -3.5019      1.00000
      3      -2.3987      1.00000
      4      -1.6616      1.00000
      5      -0.9059      1.00000
      6       0.9831      1.00000
      7       1.7298      1.00000
      8       3.9302     -0.00000
      9       4.5156     -0.00000
     10       6.7149     -0.00000
     11       7.1689     -0.00000
     12       8.0574     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9020      1.00000
      2      -3.5019      1.00000
      3      -2.3987      1.00000
      4      -1.6616      1.00000
      5      -0.9059      1.00000
      6       0.9831      1.00000
      7       1.7298      1.00000
      8       3.9302     -0.00000
      9       4.5156     -0.00000
     10       6.7149     -0.00000
     11       7.1689     -0.00000
     12       8.0574     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8785      1.00000
      2      -7.4859      1.00000
      3      -5.5124      1.00000
      4      -2.6239      1.00000
      5       0.5808      1.00000
      6       4.2568     -0.00000
      7       5.7243     -0.00000
      8       6.1794     -0.00000
      9       6.8404     -0.00000
     10       7.2030     -0.00000
     11       7.3340     -0.00000
     12       8.7142      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8785      1.00000
      2      -7.4859      1.00000
      3      -5.5124      1.00000
      4      -2.6239      1.00000
      5       0.5808      1.00000
      6       4.2568     -0.00000
      7       5.7243     -0.00000
      8       6.1794     -0.00000
      9       6.8404     -0.00000
     10       7.2030     -0.00000
     11       7.3340     -0.00000
     12       8.7142      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8785      1.00000
      2      -7.4859      1.00000
      3      -5.5124      1.00000
      4      -2.6239      1.00000
      5       0.5808      1.00000
      6       4.2568     -0.00000
      7       5.7243     -0.00000
      8       6.1794     -0.00000
      9       6.8404     -0.00000
     10       7.2030     -0.00000
     11       7.3340     -0.00000
     12       8.7142      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4165      1.00000
      2      -6.0164      1.00000
      3      -4.0403      1.00000
      4      -1.1717      1.00000
      5       1.7918      1.00000
      6       2.7708      0.22961
      7       4.0508     -0.00000
      8       4.8058     -0.00000
      9       5.6909     -0.00000
     10       5.9647     -0.00000
     11       6.6501     -0.00000
     12       7.7795     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4165      1.00000
      2      -6.0164      1.00000
      3      -4.0403      1.00000
      4      -1.1717      1.00000
      5       1.7918      1.00000
      6       2.7708      0.22961
      7       4.0508     -0.00000
      8       4.8058     -0.00000
      9       5.6909     -0.00000
     10       5.9647     -0.00000
     11       6.6501     -0.00000
     12       7.7795     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4165      1.00000
      2      -6.0164      1.00000
      3      -4.0403      1.00000
      4      -1.1717      1.00000
      5       1.7918      1.00000
      6       2.7708      0.22961
      7       4.0508     -0.00000
      8       4.8058     -0.00000
      9       5.6909     -0.00000
     10       5.9647     -0.00000
     11       6.6501     -0.00000
     12       7.7795     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4165      1.00000
      2      -6.0164      1.00000
      3      -4.0403      1.00000
      4      -1.1717      1.00000
      5       1.7918      1.00000
      6       2.7708      0.22961
      7       4.0508     -0.00000
      8       4.8058     -0.00000
      9       5.6909     -0.00000
     10       5.9647     -0.00000
     11       6.6501     -0.00000
     12       7.7795     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4165      1.00000
      2      -6.0164      1.00000
      3      -4.0403      1.00000
      4      -1.1717      1.00000
      5       1.7918      1.00000
      6       2.7708      0.22961
      7       4.0508     -0.00000
      8       4.8058     -0.00000
      9       5.6909     -0.00000
     10       5.9647     -0.00000
     11       6.6501     -0.00000
     12       7.7795     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4165      1.00000
      2      -6.0164      1.00000
      3      -4.0403      1.00000
      4      -1.1717      1.00000
      5       1.7918      1.00000
      6       2.7708      0.22961
      7       4.0508     -0.00000
      8       4.8058     -0.00000
      9       5.6909     -0.00000
     10       5.9647     -0.00000
     11       6.6501     -0.00000
     12       7.7795     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5315      1.00000
      2      -4.1264      1.00000
      3      -2.1743      1.00000
      4      -0.5870      1.00000
      5       0.4121      1.00000
      6       1.3459      1.00000
      7       2.9325     -0.03452
      8       3.7674     -0.00000
      9       4.4707     -0.00000
     10       5.4370     -0.00000
     11       6.2149     -0.00000
     12       7.6381     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5315      1.00000
      2      -4.1264      1.00000
      3      -2.1743      1.00000
      4      -0.5870      1.00000
      5       0.4121      1.00000
      6       1.3459      1.00000
      7       2.9325     -0.03452
      8       3.7674     -0.00000
      9       4.4707     -0.00000
     10       5.4370     -0.00000
     11       6.2149     -0.00000
     12       7.6382     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5315      1.00000
      2      -4.1264      1.00000
      3      -2.1743      1.00000
      4      -0.5870      1.00000
      5       0.4121      1.00000
      6       1.3459      1.00000
      7       2.9325     -0.03452
      8       3.7674     -0.00000
      9       4.4707     -0.00000
     10       5.4370     -0.00000
     11       6.2149     -0.00000
     12       7.6387     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5315      1.00000
      2      -4.1264      1.00000
      3      -2.1743      1.00000
      4      -0.5870      1.00000
      5       0.4121      1.00000
      6       1.3459      1.00000
      7       2.9325     -0.03452
      8       3.7674     -0.00000
      9       4.4707     -0.00000
     10       5.4370     -0.00000
     11       6.2149     -0.00000
     12       7.6386     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5315      1.00000
      2      -4.1264      1.00000
      3      -2.1743      1.00000
      4      -0.5870      1.00000
      5       0.4121      1.00000
      6       1.3459      1.00000
      7       2.9325     -0.03452
      8       3.7674     -0.00000
      9       4.4707     -0.00000
     10       5.4370     -0.00000
     11       6.2149     -0.00000
     12       7.6389     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5315      1.00000
      2      -4.1264      1.00000
      3      -2.1743      1.00000
      4      -0.5870      1.00000
      5       0.4121      1.00000
      6       1.3459      1.00000
      7       2.9325     -0.03452
      8       3.7674     -0.00000
      9       4.4707     -0.00000
     10       5.4370     -0.00000
     11       6.2149     -0.00000
     12       7.6384     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2481      1.00000
      2      -3.2068      1.00000
      3      -1.8781      1.00000
      4      -1.8360      1.00000
      5      -0.2224      1.00000
      6       0.6605      1.00000
      7       2.8976     -0.02251
      8       3.1377     -0.00439
      9       4.3112     -0.00000
     10       5.6338     -0.00000
     11       5.9942     -0.00000
     12       6.4611     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2481      1.00000
      2      -3.2068      1.00000
      3      -1.8781      1.00000
      4      -1.8360      1.00000
      5      -0.2224      1.00000
      6       0.6605      1.00000
      7       2.8976     -0.02251
      8       3.1377     -0.00439
      9       4.3112     -0.00000
     10       5.6338     -0.00000
     11       5.9942     -0.00000
     12       6.4611     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2481      1.00000
      2      -3.2068      1.00000
      3      -1.8781      1.00000
      4      -1.8360      1.00000
      5      -0.2224      1.00000
      6       0.6605      1.00000
      7       2.8976     -0.02251
      8       3.1377     -0.00439
      9       4.3112     -0.00000
     10       5.6338     -0.00000
     11       5.9942     -0.00000
     12       6.4611     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7415      1.00000
      2      -4.3356      1.00000
      3      -2.3728      1.00000
      4       0.3354      1.00000
      5       1.5733      1.00000
      6       1.8663      1.00000
      7       3.0192     -0.02381
      8       3.3077     -0.00008
      9       4.0351     -0.00000
     10       4.7967     -0.00000
     11       5.6262     -0.00000
     12       7.3166     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7415      1.00000
      2      -4.3356      1.00000
      3      -2.3728      1.00000
      4       0.3354      1.00000
      5       1.5733      1.00000
      6       1.8663      1.00000
      7       3.0192     -0.02381
      8       3.3077     -0.00008
      9       4.0351     -0.00000
     10       4.7967     -0.00000
     11       5.6262     -0.00000
     12       7.3166     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7415      1.00000
      2      -4.3356      1.00000
      3      -2.3728      1.00000
      4       0.3354      1.00000
      5       1.5733      1.00000
      6       1.8663      1.00000
      7       3.0192     -0.02381
      8       3.3077     -0.00008
      9       4.0351     -0.00000
     10       4.7967     -0.00000
     11       5.6262     -0.00000
     12       7.3166     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6456      1.00000
      2      -2.2503      1.00000
      3      -1.1543      1.00000
      4      -0.4550      1.00000
      5       0.3140      1.00000
      6       1.2359      1.00000
      7       2.1265      1.00018
      8       2.2993      1.00758
      9       3.5468     -0.00000
     10       4.8084     -0.00000
     11       5.4882     -0.00000
     12       5.7696     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6456      1.00000
      2      -2.2503      1.00000
      3      -1.1543      1.00000
      4      -0.4550      1.00000
      5       0.3140      1.00000
      6       1.2359      1.00000
      7       2.1265      1.00018
      8       2.2993      1.00758
      9       3.5468     -0.00000
     10       4.8084     -0.00000
     11       5.4882     -0.00000
     12       5.7696     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6456      1.00000
      2      -2.2503      1.00000
      3      -1.1543      1.00000
      4      -0.4550      1.00000
      5       0.3140      1.00000
      6       1.2359      1.00000
      7       2.1265      1.00018
      8       2.2993      1.00758
      9       3.5468     -0.00000
     10       4.8084     -0.00000
     11       5.4882     -0.00000
     12       5.7696     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6456      1.00000
      2      -2.2503      1.00000
      3      -1.1543      1.00000
      4      -0.4550      1.00000
      5       0.3140      1.00000
      6       1.2359      1.00000
      7       2.1265      1.00018
      8       2.2993      1.00758
      9       3.5468     -0.00000
     10       4.8084     -0.00000
     11       5.4882     -0.00000
     12       5.7696     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6456      1.00000
      2      -2.2503      1.00000
      3      -1.1543      1.00000
      4      -0.4550      1.00000
      5       0.3140      1.00000
      6       1.2359      1.00000
      7       2.1265      1.00018
      8       2.2993      1.00758
      9       3.5468     -0.00000
     10       4.8084     -0.00000
     11       5.4882     -0.00000
     12       5.7696     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6456      1.00000
      2      -2.2503      1.00000
      3      -1.1543      1.00000
      4      -0.4550      1.00000
      5       0.3140      1.00000
      6       1.2359      1.00000
      7       2.1265      1.00018
      8       2.2993      1.00758
      9       3.5468     -0.00000
     10       4.8084     -0.00000
     11       5.4882     -0.00000
     12       5.7696     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4083      1.00000
      2      -1.3315      1.00000
      3      -1.3311      1.00000
      4      -0.0606      1.00000
      5      -0.0514      1.00000
      6      -0.0141      1.00000
      7       1.6627      1.00000
      8       1.6636      1.00000
      9       3.1406     -0.00412
     10       4.9187     -0.00000
     11       5.2937     -0.00000
     12       5.2999     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.085  13.802   0.000  -0.002  -0.000   0.000  -0.007  -0.000
 13.802  23.556   0.000  -0.004  -0.000   0.000  -0.011  -0.000
  0.000   0.000   1.879   0.000   0.000   5.468   0.000   0.000
 -0.002  -0.004   0.000   1.880  -0.000   0.000   5.471  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468   0.000   0.000  15.774   0.000   0.000
 -0.007  -0.011   0.000   5.471  -0.000   0.000  15.782  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.085  13.802  -0.000  -0.002   0.000  -0.000  -0.007   0.000
 13.802  23.556  -0.000  -0.004   0.000  -0.000  -0.011   0.000
 -0.000  -0.000   1.879   0.000   0.000   5.468   0.000   0.000
 -0.002  -0.004   0.000   1.880  -0.000   0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000  -0.000   5.468   0.000   0.000  15.774   0.000   0.000
 -0.007  -0.011   0.000   5.471  -0.000   0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
116.092 -62.005   0.000  -0.180   0.000  -0.000  -0.008  -0.000
-62.005  33.118  -0.000   0.087  -0.000   0.000   0.005   0.000
  0.000  -0.000   2.109  -0.000  -0.000  -0.327   0.000   0.000
 -0.180   0.087  -0.000   1.651   0.000   0.000  -0.254  -0.000
  0.000  -0.000  -0.000   0.000   2.109   0.000  -0.000  -0.327
 -0.000   0.000  -0.327   0.000   0.000   0.051  -0.000  -0.000
 -0.008   0.005   0.000  -0.254  -0.000  -0.000   0.039   0.000
 -0.000   0.000   0.000  -0.000  -0.327  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time    263.0757: real time    264.9365
    FORNL :  cpu time      0.3728: real time      0.3779
    FORCOR:  cpu time      1.8830: real time      1.8938
    OFIELD:  cpu time      0.0005: real time      0.0005

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.597E-06 0.395E-07 0.156E+03   0.427E-13 0.313E-13 -.155E+03   -.495E-06 -.203E-06 -.108E+01
   0.908E-06 0.776E-06 0.534E+02   -.144E-12 -.902E-13 -.532E+02   -.926E-06 -.964E-06 -.211E+00
   -.339E-06 -.176E-05 -.532E+02   0.145E-12 0.926E-13 0.530E+02   0.291E-06 0.171E-05 0.177E+00
   0.265E-05 0.712E-06 -.156E+03   -.423E-13 -.289E-13 0.155E+03   -.236E-05 -.802E-06 0.114E+01
 -----------------------------------------------------------------------------------------------
   0.458E-05 0.131E-06 -.109E-01   0.721E-15 0.484E-14 0.000E+00   -.349E-05 -.263E-06 0.243E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000     -0.000000      0.039649
      1.42873      0.82488      2.35578        -0.000000     -0.000000     -0.005533
      2.85746      1.64976      4.63858         0.000000      0.000000     -0.018931
      0.00000      0.00000      6.98570         0.000000     -0.000000     -0.015186
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000000      0.015269


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.94442688 eV

  energy  without entropy=      -10.94052383  energy(sigma->0) =      -10.94312587
 
 d Force = 0.1107453E-03[ 0.102E-03, 0.119E-03]  d Energy = 0.1045278E-03 0.622E-05
 d Force =-0.7126379E+00[-0.713E+00,-0.712E+00]  d Ewald  =-0.7126379E+00 0.598E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.8690: real time      1.8802


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.299E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   9.5149
 eigenvalue spectrum of G is  9.5149


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0054: real time      0.0566
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0488: real time      0.0490
    POTLOK:  cpu time      1.8689: real time      1.8804
    EDDIAG:  cpu time    320.9203: real time    323.6006
    CHARGE:  cpu time      0.2011: real time      0.2028
 writing wavefunctions
     LOOP+:  cpu time   3494.7470: real time   3523.5420


--------------------------------------- Iteration     13(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6494
    SETDIJ:  cpu time      1.2226: real time      1.2280
    TRIAL :  cpu time    320.5733: real time    323.1899
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2019: real time      0.2037
    --------------------------------------------
      LOOP:  cpu time    322.6515: real time    325.2818

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7068241E-03  (-0.4527430E-03)
 number of electron      12.0000000 magnetization      -0.0000047
 augmentation part       -0.0010365 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       283.41397318
  -Hartree energ DENC   =      -514.57083852
  -exchange      EXHF   =        26.53127561
  -V(xc)+E(xc)   XCENC  =       -66.87836253
  PAW double counting   =     81268.43980762   -81187.67640633
  entropy T*S    EENTRO =        -0.00393178
  eigenvalues    EBANDS =       -35.10867532
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94371413 eV

  energy without entropy =      -10.93978235  energy(sigma->0) =      -10.94240354
  exchange ACFDT corr.  =        -0.00500693  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6439: real time      0.6496
    SETDIJ:  cpu time      1.2236: real time      1.2288
    TRIAL :  cpu time    320.7160: real time    323.3326
    CORREC:  cpu time      0.0030: real time      0.0031
    CHARGE:  cpu time      0.2010: real time      0.2028
    --------------------------------------------
      LOOP:  cpu time    322.7881: real time    325.4173

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3317758E-03  (-0.2705210E-03)
 number of electron      12.0000000 magnetization      -0.0000049
 augmentation part       -0.0010330 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       283.41397318
  -Hartree energ DENC   =      -514.83548567
  -exchange      EXHF   =        26.53320573
  -V(xc)+E(xc)   XCENC  =       -66.87772375
  PAW double counting   =     81271.29598898   -81190.53264229
  entropy T*S    EENTRO =        -0.00393836
  eigenvalues    EBANDS =       -34.84686347
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94404590 eV

  energy without entropy =      -10.94010754  energy(sigma->0) =      -10.94273312
  exchange ACFDT corr.  =        -0.00502915  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6488
    SETDIJ:  cpu time      1.2219: real time      1.2272
    TRIAL :  cpu time    320.5900: real time    323.2219
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2015: real time      0.2032
    --------------------------------------------
      LOOP:  cpu time    322.6601: real time    325.3048

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2015216E-03  (-0.1773927E-03)
 number of electron      12.0000000 magnetization      -0.0000049
 augmentation part       -0.0010269 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       283.41397318
  -Hartree energ DENC   =      -515.01594826
  -exchange      EXHF   =        26.53477385
  -V(xc)+E(xc)   XCENC  =       -66.87720287
  PAW double counting   =     81273.91276094   -81193.14944132
  entropy T*S    EENTRO =        -0.00393782
  eigenvalues    EBANDS =       -34.66865774
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94424743 eV

  energy without entropy =      -10.94030961  energy(sigma->0) =      -10.94293482
  exchange ACFDT corr.  =        -0.00503598  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6432: real time      0.6488
    SETDIJ:  cpu time      1.2218: real time      1.2274
    TRIAL :  cpu time    320.5175: real time    323.1326
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2011: real time      0.2029
    --------------------------------------------
      LOOP:  cpu time    322.5872: real time    325.2154

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1404397E-03  (-0.1093576E-03)
 number of electron      12.0000000 magnetization      -0.0000048
 augmentation part       -0.0010206 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       283.41397318
  -Hartree energ DENC   =      -515.01201031
  -exchange      EXHF   =        26.53519188
  -V(xc)+E(xc)   XCENC  =       -66.87706676
  PAW double counting   =     81274.35334634   -81193.59003362
  entropy T*S    EENTRO =        -0.00393409
  eigenvalues    EBANDS =       -34.67328391
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94438787 eV

  energy without entropy =      -10.94045378  energy(sigma->0) =      -10.94307650
  exchange ACFDT corr.  =        -0.00502820  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6443: real time      0.6500
    SETDIJ:  cpu time      1.2226: real time      1.2279
    TRIAL :  cpu time    320.8036: real time    323.4109
    CORREC:  cpu time      0.0031: real time      0.0032
    CHARGE:  cpu time      0.2012: real time      0.2030
    --------------------------------------------
      LOOP:  cpu time    322.8755: real time    325.4955

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8493102E-04  (-0.6091406E-04)
 number of electron      12.0000000 magnetization      -0.0000047
 augmentation part       -0.0010157 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       283.41397318
  -Hartree energ DENC   =      -514.92587997
  -exchange      EXHF   =        26.53493824
  -V(xc)+E(xc)   XCENC  =       -66.87715746
  PAW double counting   =     81273.13071502   -81192.36732168
  entropy T*S    EENTRO =        -0.00393147
  eigenvalues    EBANDS =       -34.75923919
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94447280 eV

  energy without entropy =      -10.94054133  energy(sigma->0) =      -10.94316231
  exchange ACFDT corr.  =        -0.00501416  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6487
    SETDIJ:  cpu time      1.2300: real time      1.2350
    TRIAL :  cpu time    320.4842: real time    323.0786
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2004: real time      0.2021
    --------------------------------------------
      LOOP:  cpu time    322.5613: real time    325.1681

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4806918E-04  (-0.3867638E-04)
 number of electron      12.0000000 magnetization      -0.0000046
 augmentation part       -0.0010126 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       283.41397318
  -Hartree energ DENC   =      -514.87701777
  -exchange      EXHF   =        26.53470985
  -V(xc)+E(xc)   XCENC  =       -66.87723887
  PAW double counting   =     81272.04270141   -81191.27926972
  entropy T*S    EENTRO =        -0.00393089
  eigenvalues    EBANDS =       -34.80788063
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94452087 eV

  energy without entropy =      -10.94058998  energy(sigma->0) =      -10.94321057
  exchange ACFDT corr.  =        -0.00500546  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6491
    SETDIJ:  cpu time      1.2328: real time      1.2381
    TRIAL :  cpu time    320.3498: real time    322.9334
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2015: real time      0.2032
    --------------------------------------------
      LOOP:  cpu time    322.4313: real time    325.0276

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3243162E-04  (-0.2591858E-04)
 number of electron      12.0000000 magnetization      -0.0000045
 augmentation part       -0.0010106 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       283.41397318
  -Hartree energ DENC   =      -514.88901724
  -exchange      EXHF   =        26.53472266
  -V(xc)+E(xc)   XCENC  =       -66.87723894
  PAW double counting   =     81271.16605509   -81190.40261153
  entropy T*S    EENTRO =        -0.00393074
  eigenvalues    EBANDS =       -34.79593879
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94455330 eV

  energy without entropy =      -10.94062256  energy(sigma->0) =      -10.94324305
  exchange ACFDT corr.  =        -0.00500376  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6440: real time      0.6496
    SETDIJ:  cpu time      1.2332: real time      1.2385
    TRIAL :  cpu time    320.5571: real time    323.1574
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2014: real time      0.2032
    --------------------------------------------
      LOOP:  cpu time    322.6393: real time    325.2523

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2084246E-04  (-0.1469302E-04)
 number of electron      12.0000000 magnetization      -0.0000044
 augmentation part       -0.0010091 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       283.41397318
  -Hartree energ DENC   =      -514.91767476
  -exchange      EXHF   =        26.53482121
  -V(xc)+E(xc)   XCENC  =       -66.87720822
  PAW double counting   =     81270.22186508   -81189.45840837
  entropy T*S    EENTRO =        -0.00392982
  eigenvalues    EBANDS =       -34.76744467
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94457414 eV

  energy without entropy =      -10.94064432  energy(sigma->0) =      -10.94326420
  exchange ACFDT corr.  =        -0.00500401  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   9)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6488
    SETDIJ:  cpu time      1.2319: real time      1.2375
    TRIAL :  cpu time    319.5337: real time    322.1399
    CORREC:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.2008: real time      0.2026
    --------------------------------------------
      LOOP:  cpu time    321.6132: real time    324.2325

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1266382E-04  (-0.1086843E-04)
 number of electron      12.0000000 magnetization      -0.0000043
 augmentation part       -0.0010074 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       283.41397318
  -Hartree energ DENC   =      -514.92656979
  -exchange      EXHF   =        26.53485497
  -V(xc)+E(xc)   XCENC  =       -66.87719858
  PAW double counting   =     81268.93640997   -81188.17292423
  entropy T*S    EENTRO =        -0.00392824
  eigenvalues    EBANDS =       -34.75863567
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94458680 eV

  energy without entropy =      -10.94065857  energy(sigma->0) =      -10.94327739
  exchange ACFDT corr.  =        -0.00500218  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(  10)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6496
    SETDIJ:  cpu time      1.2273: real time      1.2326
    TRIAL :  cpu time    320.2579: real time    322.8677
    CORREC:  cpu time      0.0030: real time      0.0031
    EDDIAG:  cpu time    320.8349: real time    323.5191
    CHARGE:  cpu time      0.2012: real time      0.2029
    --------------------------------------------
      LOOP:  cpu time    643.1689: real time    648.4761

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9451935E-05  (-0.7043884E-05)
 number of electron      12.0000000 magnetization      -0.0000042
 augmentation part       -0.0010055 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       283.41397318
  -Hartree energ DENC   =      -514.91575274
  -exchange      EXHF   =        26.53479138
  -V(xc)+E(xc)   XCENC  =       -66.87721226
  PAW double counting   =     81268.03182225   -81187.26829305
  entropy T*S    EENTRO =        -0.00392668
  eigenvalues    EBANDS =       -34.76945642
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94459626 eV

  energy without entropy =      -10.94066957  energy(sigma->0) =      -10.94328736
  exchange ACFDT corr.  =        -0.00499831  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9722


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4516       2 -70.3523       3 -70.3514       4 -70.4480
 
 
 
 E-fermi :   2.7035     XC(G=0):  -4.7727     alpha+bet : -8.1680

 Fermi energy:         2.7035438907

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3831      1.00000
      2      -9.9992      1.00000
      3      -8.0373      1.00000
      4      -5.1748      1.00000
      5      -1.8961      1.00000
      6       2.1292      1.00018
      7       4.5211     -0.00000
      8       6.5260     -0.00000
      9       6.7247     -0.00000
     10      10.8532      0.00000
     11      10.8684      0.00000
     12      15.5095      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1750      1.00000
      2      -9.7902      1.00000
      3      -7.8271      1.00000
      4      -4.9603      1.00000
      5      -1.6863      1.00000
      6       2.3349      1.01250
      7       4.6985     -0.00000
      8       6.6989     -0.00000
      9       6.8936     -0.00000
     10      10.9759      0.00000
     11      11.0094      0.00000
     12      12.6038      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1750      1.00000
      2      -9.7902      1.00000
      3      -7.8271      1.00000
      4      -4.9603      1.00000
      5      -1.6863      1.00000
      6       2.3349      1.01250
      7       4.6985     -0.00000
      8       6.6989     -0.00000
      9       6.8936     -0.00000
     10      10.9759      0.00000
     11      11.0094      0.00000
     12      12.6038      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1750      1.00000
      2      -9.7902      1.00000
      3      -7.8271      1.00000
      4      -4.9603      1.00000
      5      -1.6863      1.00000
      6       2.3349      1.01250
      7       4.6985     -0.00000
      8       6.6989     -0.00000
      9       6.8936     -0.00000
     10      10.9759      0.00000
     11      11.0094      0.00000
     12      12.6038      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5506      1.00000
      2      -9.1631      1.00000
      3      -7.1964      1.00000
      4      -4.3182      1.00000
      5      -1.0593      1.00000
      6       2.9273     -0.03313
      7       5.2192     -0.00000
      8       7.1861     -0.00000
      9       7.3650     -0.00000
     10       9.0947      0.00000
     11      10.0805      0.00000
     12      11.4878      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5506      1.00000
      2      -9.1631      1.00000
      3      -7.1964      1.00000
      4      -4.3182      1.00000
      5      -1.0593      1.00000
      6       2.9273     -0.03313
      7       5.2192     -0.00000
      8       7.1861     -0.00000
      9       7.3650     -0.00000
     10       9.0947      0.00000
     11      10.0805      0.00000
     12      11.4873      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5506      1.00000
      2      -9.1631      1.00000
      3      -7.1964      1.00000
      4      -4.3182      1.00000
      5      -1.0593      1.00000
      6       2.9273     -0.03313
      7       5.2192     -0.00000
      8       7.1861     -0.00000
      9       7.3650     -0.00000
     10       9.0947      0.00000
     11      10.0805      0.00000
     12      11.4873      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5092      1.00000
      2      -8.1168      1.00000
      3      -6.1446      1.00000
      4      -3.2532      1.00000
      5      -0.0276      1.00000
      6       3.7808     -0.00000
      7       5.3845     -0.00000
      8       6.2460     -0.00000
      9       6.7546     -0.00000
     10       8.0974     -0.00000
     11       8.2401      0.00000
     12       8.6194      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5092      1.00000
      2      -8.1168      1.00000
      3      -6.1446      1.00000
      4      -3.2532      1.00000
      5      -0.0276      1.00000
      6       3.7808     -0.00000
      7       5.3845     -0.00000
      8       6.2460     -0.00000
      9       6.7546     -0.00000
     10       8.0974     -0.00000
     11       8.2401      0.00000
     12       8.6194      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5092      1.00000
      2      -8.1168      1.00000
      3      -6.1446      1.00000
      4      -3.2532      1.00000
      5      -0.0276      1.00000
      6       3.7808     -0.00000
      7       5.3845     -0.00000
      8       6.2460     -0.00000
      9       6.7546     -0.00000
     10       8.0974     -0.00000
     11       8.2401      0.00000
     12       8.6194      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0487      1.00000
      2      -6.6489      1.00000
      3      -4.6718      1.00000
      4      -1.7878      1.00000
      5       1.2090      1.00000
      6       2.1780      1.00063
      7       3.4780     -0.00000
      8       5.2319     -0.00000
      9       5.4212     -0.00000
     10       7.3817     -0.00000
     11       7.8967     -0.00000
     12      10.2912      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0487      1.00000
      2      -6.6489      1.00000
      3      -4.6718      1.00000
      4      -1.7878      1.00000
      5       1.2090      1.00000
      6       2.1780      1.00063
      7       3.4780     -0.00000
      8       5.2319     -0.00000
      9       5.4212     -0.00000
     10       7.3817     -0.00000
     11       7.8967     -0.00000
     12      10.3181      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0487      1.00000
      2      -6.6489      1.00000
      3      -4.6718      1.00000
      4      -1.7878      1.00000
      5       1.2090      1.00000
      6       2.1780      1.00063
      7       3.4780     -0.00000
      8       5.2319     -0.00000
      9       5.4212     -0.00000
     10       7.3817     -0.00000
     11       7.8967     -0.00000
     12      10.3746      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1655      1.00000
      2      -4.7592      1.00000
      3      -2.7987      1.00000
      4      -1.2081      1.00000
      5      -0.1862      1.00000
      6       0.7490      1.00000
      7       2.3829      1.02277
      8       3.3911     -0.00001
      9       5.1083     -0.00000
     10       6.9231     -0.00000
     11       7.8945     -0.00000
     12       9.8709      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1655      1.00000
      2      -4.7592      1.00000
      3      -2.7987      1.00000
      4      -1.2081      1.00000
      5      -0.1862      1.00000
      6       0.7490      1.00000
      7       2.3829      1.02277
      8       3.3911     -0.00001
      9       5.1083     -0.00000
     10       6.9231     -0.00000
     11       7.8945     -0.00000
     12       9.8139      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1655      1.00000
      2      -4.7592      1.00000
      3      -2.7987      1.00000
      4      -1.2081      1.00000
      5      -0.1862      1.00000
      6       0.7490      1.00000
      7       2.3829      1.02277
      8       3.3911     -0.00001
      9       5.1083     -0.00000
     10       6.9231     -0.00000
     11       7.8945     -0.00000
     12       9.6994      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8785      1.00000
      2      -3.8433      1.00000
      3      -2.5129      1.00000
      4      -2.4530      1.00000
      5      -0.8235      1.00000
      6       0.0385      1.00000
      7       2.4107      1.02912
      8       2.7800      0.20581
      9       5.2744     -0.00000
     10       5.7210     -0.00000
     11       8.5257      0.00000
     12       9.1349      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8785      1.00000
      2      -3.8433      1.00000
      3      -2.5129      1.00000
      4      -2.4530      1.00000
      5      -0.8235      1.00000
      6       0.0385      1.00000
      7       2.4107      1.02912
      8       2.7800      0.20581
      9       5.2744     -0.00000
     10       5.7210     -0.00000
     11       8.5257      0.00000
     12       9.3408      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8785      1.00000
      2      -3.8433      1.00000
      3      -2.5129      1.00000
      4      -2.4530      1.00000
      5      -0.8235      1.00000
      6       0.0385      1.00000
      7       2.4107      1.02912
      8       2.7800      0.20580
      9       5.2744     -0.00000
     10       5.7210     -0.00000
     11       8.5257      0.00000
     12       9.0666      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7588      1.00000
      2      -9.3722      1.00000
      3      -7.4067      1.00000
      4      -4.5320      1.00000
      5      -1.2679      1.00000
      6       2.7342      0.37892
      7       5.0486     -0.00000
      8       7.0370     -0.00000
      9       7.2196     -0.00000
     10      10.7198      0.00000
     11      10.8037      0.00000
     12      11.4112      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7588      1.00000
      2      -9.3722      1.00000
      3      -7.4067      1.00000
      4      -4.5320      1.00000
      5      -1.2679      1.00000
      6       2.7342      0.37892
      7       5.0486     -0.00000
      8       7.0370     -0.00000
      9       7.2196     -0.00000
     10      10.7198      0.00000
     11      10.8037      0.00000
     12      11.4132      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7588      1.00000
      2      -9.3722      1.00000
      3      -7.4067      1.00000
      4      -4.5320      1.00000
      5      -1.2679      1.00000
      6       2.7342      0.37892
      7       5.0486     -0.00000
      8       7.0370     -0.00000
      9       7.2196     -0.00000
     10      10.7198      0.00000
     11      10.8037      0.00000
     12      11.4117      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9259      1.00000
      2      -8.5355      1.00000
      3      -6.5654      1.00000
      4      -3.6782      1.00000
      5      -0.4369      1.00000
      6       3.4828     -0.00000
      7       5.7033     -0.00000
      8       7.1529     -0.00000
      9       7.7377     -0.00000
     10       8.1574     -0.00000
     11       8.5556      0.00000
     12       9.5564      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9259      1.00000
      2      -8.5355      1.00000
      3      -6.5654      1.00000
      4      -3.6782      1.00000
      5      -0.4369      1.00000
      6       3.4828     -0.00000
      7       5.7033     -0.00000
      8       7.1529     -0.00000
      9       7.7377     -0.00000
     10       8.1574     -0.00000
     11       8.5556      0.00000
     12       9.5565      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9259      1.00000
      2      -8.5355      1.00000
      3      -6.5654      1.00000
      4      -3.6782      1.00000
      5      -0.4369      1.00000
      6       3.4828     -0.00000
      7       5.7033     -0.00000
      8       7.1529     -0.00000
      9       7.7377     -0.00000
     10       8.1574     -0.00000
     11       8.5556      0.00000
     12       9.5559      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9259      1.00000
      2      -8.5355      1.00000
      3      -6.5654      1.00000
      4      -3.6782      1.00000
      5      -0.4369      1.00000
      6       3.4828     -0.00000
      7       5.7033     -0.00000
      8       7.1529     -0.00000
      9       7.7377     -0.00000
     10       8.1574     -0.00000
     11       8.5556      0.00000
     12       9.5565      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9259      1.00000
      2      -8.5355      1.00000
      3      -6.5654      1.00000
      4      -3.6782      1.00000
      5      -0.4369      1.00000
      6       3.4828     -0.00000
      7       5.7033     -0.00000
      8       7.1529     -0.00000
      9       7.7377     -0.00000
     10       8.1574     -0.00000
     11       8.5556      0.00000
     12       9.5563      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9259      1.00000
      2      -8.5355      1.00000
      3      -6.5654      1.00000
      4      -3.6782      1.00000
      5      -0.4369      1.00000
      6       3.4828     -0.00000
      7       5.7033     -0.00000
      8       7.1529     -0.00000
      9       7.7377     -0.00000
     10       8.1574     -0.00000
     11       8.5556      0.00000
     12       9.5589      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6751      1.00000
      2      -7.2783      1.00000
      3      -5.3026      1.00000
      4      -2.4082      1.00000
      5       0.7713      1.00000
      6       3.6367     -0.00000
      7       4.7476     -0.00000
      8       5.3626     -0.00000
      9       6.7184     -0.00000
     10       7.0880     -0.00000
     11       8.2048      0.00000
     12       8.9599      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6751      1.00000
      2      -7.2783      1.00000
      3      -5.3026      1.00000
      4      -2.4082      1.00000
      5       0.7713      1.00000
      6       3.6367     -0.00000
      7       4.7476     -0.00000
      8       5.3626     -0.00000
      9       6.7184     -0.00000
     10       7.0880     -0.00000
     11       8.2048      0.00000
     12       8.9599      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6751      1.00000
      2      -7.2783      1.00000
      3      -5.3026      1.00000
      4      -2.4082      1.00000
      5       0.7713      1.00000
      6       3.6367     -0.00000
      7       4.7476     -0.00000
      8       5.3626     -0.00000
      9       6.7184     -0.00000
     10       7.0880     -0.00000
     11       8.2048      0.00000
     12       8.9598      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6751      1.00000
      2      -7.2783      1.00000
      3      -5.3026      1.00000
      4      -2.4082      1.00000
      5       0.7713      1.00000
      6       3.6367     -0.00000
      7       4.7476     -0.00000
      8       5.3626     -0.00000
      9       6.7184     -0.00000
     10       7.0880     -0.00000
     11       8.2048      0.00000
     12       8.9599      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6751      1.00000
      2      -7.2783      1.00000
      3      -5.3026      1.00000
      4      -2.4082      1.00000
      5       0.7713      1.00000
      6       3.6367     -0.00000
      7       4.7476     -0.00000
      8       5.3626     -0.00000
      9       6.7184     -0.00000
     10       7.0880     -0.00000
     11       8.2048      0.00000
     12       8.9599      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6751      1.00000
      2      -7.2783      1.00000
      3      -5.3026      1.00000
      4      -2.4082      1.00000
      5       0.7713      1.00000
      6       3.6367     -0.00000
      7       4.7476     -0.00000
      8       5.3626     -0.00000
      9       6.7184     -0.00000
     10       7.0880     -0.00000
     11       8.2048      0.00000
     12       8.9598      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0033      1.00000
      2      -5.5987      1.00000
      3      -3.6237      1.00000
      4      -0.8130      1.00000
      5       0.5173      1.00000
      6       1.9433      1.00000
      7       2.7118      0.46726
      8       3.9531     -0.00000
      9       6.0502     -0.00000
     10       6.6375     -0.00000
     11       7.6214     -0.00000
     12       8.5877      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0033      1.00000
      2      -5.5987      1.00000
      3      -3.6237      1.00000
      4      -0.8130      1.00000
      5       0.5173      1.00000
      6       1.9433      1.00000
      7       2.7118      0.46726
      8       3.9531     -0.00000
      9       6.0502     -0.00000
     10       6.6375     -0.00000
     11       7.6214     -0.00000
     12       8.5895      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0033      1.00000
      2      -5.5987      1.00000
      3      -3.6237      1.00000
      4      -0.8130      1.00000
      5       0.5173      1.00000
      6       1.9433      1.00000
      7       2.7118      0.46726
      8       3.9531     -0.00000
      9       6.0502     -0.00000
     10       6.6375     -0.00000
     11       7.6214     -0.00000
     12       8.5897      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0033      1.00000
      2      -5.5987      1.00000
      3      -3.6237      1.00000
      4      -0.8130      1.00000
      5       0.5173      1.00000
      6       1.9433      1.00000
      7       2.7118      0.46726
      8       3.9531     -0.00000
      9       6.0502     -0.00000
     10       6.6375     -0.00000
     11       7.6214     -0.00000
     12       8.5900      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0033      1.00000
      2      -5.5987      1.00000
      3      -3.6237      1.00000
      4      -0.8130      1.00000
      5       0.5173      1.00000
      6       1.9433      1.00000
      7       2.7118      0.46726
      8       3.9531     -0.00000
      9       6.0502     -0.00000
     10       6.6375     -0.00000
     11       7.6214     -0.00000
     12       8.5896      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0033      1.00000
      2      -5.5987      1.00000
      3      -3.6237      1.00000
      4      -0.8130      1.00000
      5       0.5173      1.00000
      6       1.9433      1.00000
      7       2.7118      0.46726
      8       3.9531     -0.00000
      9       6.0502     -0.00000
     10       6.6375     -0.00000
     11       7.6214     -0.00000
     12       8.5900      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9079      1.00000
      2      -3.5044      1.00000
      3      -2.4050      1.00000
      4      -1.6631      1.00000
      5      -0.9077      1.00000
      6       0.9832      1.00000
      7       1.7344      1.00000
      8       3.9359     -0.00000
      9       4.5177     -0.00000
     10       6.7160     -0.00000
     11       7.1668     -0.00000
     12       8.0613     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9079      1.00000
      2      -3.5044      1.00000
      3      -2.4050      1.00000
      4      -1.6631      1.00000
      5      -0.9077      1.00000
      6       0.9832      1.00000
      7       1.7344      1.00000
      8       3.9359     -0.00000
      9       4.5177     -0.00000
     10       6.7160     -0.00000
     11       7.1668     -0.00000
     12       8.0613     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9079      1.00000
      2      -3.5044      1.00000
      3      -2.4050      1.00000
      4      -1.6631      1.00000
      5      -0.9077      1.00000
      6       0.9832      1.00000
      7       1.7344      1.00000
      8       3.9359     -0.00000
      9       4.5177     -0.00000
     10       6.7160     -0.00000
     11       7.1668     -0.00000
     12       8.0613     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9079      1.00000
      2      -3.5044      1.00000
      3      -2.4050      1.00000
      4      -1.6631      1.00000
      5      -0.9077      1.00000
      6       0.9832      1.00000
      7       1.7344      1.00000
      8       3.9359     -0.00000
      9       4.5177     -0.00000
     10       6.7160     -0.00000
     11       7.1668     -0.00000
     12       8.0613     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9079      1.00000
      2      -3.5044      1.00000
      3      -2.4050      1.00000
      4      -1.6631      1.00000
      5      -0.9077      1.00000
      6       0.9832      1.00000
      7       1.7344      1.00000
      8       3.9359     -0.00000
      9       4.5177     -0.00000
     10       6.7160     -0.00000
     11       7.1668     -0.00000
     12       8.0613     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9079      1.00000
      2      -3.5044      1.00000
      3      -2.4050      1.00000
      4      -1.6631      1.00000
      5      -0.9077      1.00000
      6       0.9832      1.00000
      7       1.7344      1.00000
      8       3.9359     -0.00000
      9       4.5177     -0.00000
     10       6.7160     -0.00000
     11       7.1668     -0.00000
     12       8.0613     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8838      1.00000
      2      -7.4880      1.00000
      3      -5.5130      1.00000
      4      -2.6176      1.00000
      5       0.5831      1.00000
      6       4.2635     -0.00000
      7       5.7201     -0.00000
      8       6.1751     -0.00000
      9       6.8400     -0.00000
     10       7.2005     -0.00000
     11       7.3329     -0.00000
     12       8.7137      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8838      1.00000
      2      -7.4880      1.00000
      3      -5.5130      1.00000
      4      -2.6176      1.00000
      5       0.5831      1.00000
      6       4.2635     -0.00000
      7       5.7201     -0.00000
      8       6.1751     -0.00000
      9       6.8400     -0.00000
     10       7.2005     -0.00000
     11       7.3329     -0.00000
     12       8.7137      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8838      1.00000
      2      -7.4880      1.00000
      3      -5.5130      1.00000
      4      -2.6176      1.00000
      5       0.5831      1.00000
      6       4.2635     -0.00000
      7       5.7201     -0.00000
      8       6.1751     -0.00000
      9       6.8400     -0.00000
     10       7.2005     -0.00000
     11       7.3329     -0.00000
     12       8.7137      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4220      1.00000
      2      -6.0186      1.00000
      3      -4.0411      1.00000
      4      -1.1658      1.00000
      5       1.7922      1.00000
      6       2.7659      0.25367
      7       4.0484     -0.00000
      8       4.8014     -0.00000
      9       5.6893     -0.00000
     10       5.9681     -0.00000
     11       6.6526     -0.00000
     12       7.7806     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4220      1.00000
      2      -6.0186      1.00000
      3      -4.0411      1.00000
      4      -1.1658      1.00000
      5       1.7922      1.00000
      6       2.7659      0.25367
      7       4.0484     -0.00000
      8       4.8014     -0.00000
      9       5.6893     -0.00000
     10       5.9681     -0.00000
     11       6.6526     -0.00000
     12       7.7806     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4220      1.00000
      2      -6.0186      1.00000
      3      -4.0411      1.00000
      4      -1.1658      1.00000
      5       1.7922      1.00000
      6       2.7659      0.25367
      7       4.0484     -0.00000
      8       4.8014     -0.00000
      9       5.6893     -0.00000
     10       5.9681     -0.00000
     11       6.6526     -0.00000
     12       7.7806     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4220      1.00000
      2      -6.0186      1.00000
      3      -4.0411      1.00000
      4      -1.1658      1.00000
      5       1.7922      1.00000
      6       2.7659      0.25367
      7       4.0484     -0.00000
      8       4.8014     -0.00000
      9       5.6893     -0.00000
     10       5.9681     -0.00000
     11       6.6526     -0.00000
     12       7.7806     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4220      1.00000
      2      -6.0186      1.00000
      3      -4.0411      1.00000
      4      -1.1658      1.00000
      5       1.7922      1.00000
      6       2.7659      0.25367
      7       4.0484     -0.00000
      8       4.8014     -0.00000
      9       5.6893     -0.00000
     10       5.9681     -0.00000
     11       6.6526     -0.00000
     12       7.7806     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4220      1.00000
      2      -6.0186      1.00000
      3      -4.0411      1.00000
      4      -1.1658      1.00000
      5       1.7922      1.00000
      6       2.7659      0.25367
      7       4.0484     -0.00000
      8       4.8014     -0.00000
      9       5.6893     -0.00000
     10       5.9681     -0.00000
     11       6.6526     -0.00000
     12       7.7806     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5372      1.00000
      2      -4.1288      1.00000
      3      -2.1753      1.00000
      4      -0.5928      1.00000
      5       0.4137      1.00000
      6       1.3466      1.00000
      7       2.9316     -0.03414
      8       3.7670     -0.00000
      9       4.4680     -0.00000
     10       5.4382     -0.00000
     11       6.2165     -0.00000
     12       7.6386     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5372      1.00000
      2      -4.1288      1.00000
      3      -2.1753      1.00000
      4      -0.5928      1.00000
      5       0.4137      1.00000
      6       1.3466      1.00000
      7       2.9316     -0.03414
      8       3.7670     -0.00000
      9       4.4680     -0.00000
     10       5.4382     -0.00000
     11       6.2165     -0.00000
     12       7.6383     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5372      1.00000
      2      -4.1288      1.00000
      3      -2.1753      1.00000
      4      -0.5928      1.00000
      5       0.4137      1.00000
      6       1.3466      1.00000
      7       2.9316     -0.03414
      8       3.7670     -0.00000
      9       4.4680     -0.00000
     10       5.4382     -0.00000
     11       6.2165     -0.00000
     12       7.6378     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5372      1.00000
      2      -4.1288      1.00000
      3      -2.1753      1.00000
      4      -0.5928      1.00000
      5       0.4137      1.00000
      6       1.3466      1.00000
      7       2.9316     -0.03414
      8       3.7670     -0.00000
      9       4.4680     -0.00000
     10       5.4382     -0.00000
     11       6.2165     -0.00000
     12       7.6378     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5372      1.00000
      2      -4.1288      1.00000
      3      -2.1753      1.00000
      4      -0.5928      1.00000
      5       0.4137      1.00000
      6       1.3466      1.00000
      7       2.9316     -0.03414
      8       3.7670     -0.00000
      9       4.4680     -0.00000
     10       5.4382     -0.00000
     11       6.2165     -0.00000
     12       7.6381     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5372      1.00000
      2      -4.1288      1.00000
      3      -2.1753      1.00000
      4      -0.5928      1.00000
      5       0.4137      1.00000
      6       1.3466      1.00000
      7       2.9316     -0.03414
      8       3.7670     -0.00000
      9       4.4680     -0.00000
     10       5.4382     -0.00000
     11       6.2165     -0.00000
     12       7.6377     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2541      1.00000
      2      -3.2130      1.00000
      3      -1.8805      1.00000
      4      -1.8388      1.00000
      5      -0.2237      1.00000
      6       0.6597      1.00000
      7       2.9018     -0.02395
      8       3.1414     -0.00425
      9       4.3090     -0.00000
     10       5.6324     -0.00000
     11       5.9950     -0.00000
     12       6.4641     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2541      1.00000
      2      -3.2130      1.00000
      3      -1.8805      1.00000
      4      -1.8388      1.00000
      5      -0.2237      1.00000
      6       0.6597      1.00000
      7       2.9018     -0.02395
      8       3.1414     -0.00425
      9       4.3090     -0.00000
     10       5.6324     -0.00000
     11       5.9950     -0.00000
     12       6.4641     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2541      1.00000
      2      -3.2130      1.00000
      3      -1.8805      1.00000
      4      -1.8388      1.00000
      5      -0.2237      1.00000
      6       0.6597      1.00000
      7       2.9018     -0.02395
      8       3.1414     -0.00425
      9       4.3090     -0.00000
     10       5.6324     -0.00000
     11       5.9950     -0.00000
     12       6.4641     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7472      1.00000
      2      -4.3380      1.00000
      3      -2.3738      1.00000
      4       0.3399      1.00000
      5       1.5679      1.00000
      6       1.8605      1.00000
      7       3.0165     -0.02477
      8       3.3056     -0.00009
      9       4.0365     -0.00000
     10       4.7957     -0.00000
     11       5.6257     -0.00000
     12       7.3240     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7472      1.00000
      2      -4.3380      1.00000
      3      -2.3738      1.00000
      4       0.3399      1.00000
      5       1.5679      1.00000
      6       1.8605      1.00000
      7       3.0165     -0.02477
      8       3.3056     -0.00009
      9       4.0365     -0.00000
     10       4.7957     -0.00000
     11       5.6257     -0.00000
     12       7.3240     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7472      1.00000
      2      -4.3380      1.00000
      3      -2.3738      1.00000
      4       0.3399      1.00000
      5       1.5679      1.00000
      6       1.8605      1.00000
      7       3.0165     -0.02477
      8       3.3056     -0.00009
      9       4.0365     -0.00000
     10       4.7957     -0.00000
     11       5.6257     -0.00000
     12       7.3240     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6516      1.00000
      2      -2.2528      1.00000
      3      -1.1605      1.00000
      4      -0.4568      1.00000
      5       0.3122      1.00000
      6       1.2302      1.00000
      7       2.1260      1.00017
      8       2.2989      1.00733
      9       3.5494     -0.00000
     10       4.8085     -0.00000
     11       5.4931     -0.00000
     12       5.7717     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6516      1.00000
      2      -2.2528      1.00000
      3      -1.1605      1.00000
      4      -0.4568      1.00000
      5       0.3122      1.00000
      6       1.2302      1.00000
      7       2.1260      1.00017
      8       2.2989      1.00733
      9       3.5494     -0.00000
     10       4.8085     -0.00000
     11       5.4931     -0.00000
     12       5.7717     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6516      1.00000
      2      -2.2528      1.00000
      3      -1.1605      1.00000
      4      -0.4568      1.00000
      5       0.3122      1.00000
      6       1.2302      1.00000
      7       2.1260      1.00017
      8       2.2989      1.00733
      9       3.5494     -0.00000
     10       4.8085     -0.00000
     11       5.4931     -0.00000
     12       5.7717     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6516      1.00000
      2      -2.2528      1.00000
      3      -1.1605      1.00000
      4      -0.4568      1.00000
      5       0.3122      1.00000
      6       1.2302      1.00000
      7       2.1260      1.00017
      8       2.2989      1.00733
      9       3.5494     -0.00000
     10       4.8085     -0.00000
     11       5.4931     -0.00000
     12       5.7717     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6516      1.00000
      2      -2.2528      1.00000
      3      -1.1605      1.00000
      4      -0.4568      1.00000
      5       0.3122      1.00000
      6       1.2302      1.00000
      7       2.1260      1.00017
      8       2.2989      1.00733
      9       3.5494     -0.00000
     10       4.8085     -0.00000
     11       5.4931     -0.00000
     12       5.7717     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6516      1.00000
      2      -2.2528      1.00000
      3      -1.1605      1.00000
      4      -0.4568      1.00000
      5       0.3122      1.00000
      6       1.2302      1.00000
      7       2.1260      1.00017
      8       2.2989      1.00733
      9       3.5494     -0.00000
     10       4.8085     -0.00000
     11       5.4931     -0.00000
     12       5.7717     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4141      1.00000
      2      -1.3378      1.00000
      3      -1.3375      1.00000
      4      -0.0643      1.00000
      5      -0.0538      1.00000
      6      -0.0160      1.00000
      7       1.6614      1.00000
      8       1.6626      1.00000
      9       3.1403     -0.00427
     10       4.9226     -0.00000
     11       5.3003     -0.00000
     12       5.3075     -0.00000
 Fermi energy:         2.7035438907

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3831      1.00000
      2      -9.9992      1.00000
      3      -8.0373      1.00000
      4      -5.1748      1.00000
      5      -1.8961      1.00000
      6       2.1292      1.00018
      7       4.5211     -0.00000
      8       6.5260     -0.00000
      9       6.7247     -0.00000
     10      10.8532      0.00000
     11      10.8684      0.00000
     12      15.5077      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1750      1.00000
      2      -9.7902      1.00000
      3      -7.8271      1.00000
      4      -4.9603      1.00000
      5      -1.6863      1.00000
      6       2.3349      1.01250
      7       4.6985     -0.00000
      8       6.6989     -0.00000
      9       6.8936     -0.00000
     10      10.9759      0.00000
     11      11.0094      0.00000
     12      12.6038      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1750      1.00000
      2      -9.7902      1.00000
      3      -7.8271      1.00000
      4      -4.9603      1.00000
      5      -1.6863      1.00000
      6       2.3349      1.01250
      7       4.6985     -0.00000
      8       6.6989     -0.00000
      9       6.8936     -0.00000
     10      10.9759      0.00000
     11      11.0094      0.00000
     12      12.6038      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1750      1.00000
      2      -9.7902      1.00000
      3      -7.8271      1.00000
      4      -4.9603      1.00000
      5      -1.6863      1.00000
      6       2.3349      1.01250
      7       4.6985     -0.00000
      8       6.6989     -0.00000
      9       6.8936     -0.00000
     10      10.9759      0.00000
     11      11.0094      0.00000
     12      12.6038      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5506      1.00000
      2      -9.1631      1.00000
      3      -7.1964      1.00000
      4      -4.3182      1.00000
      5      -1.0593      1.00000
      6       2.9273     -0.03313
      7       5.2192     -0.00000
      8       7.1861     -0.00000
      9       7.3650     -0.00000
     10       9.0947      0.00000
     11      10.0805      0.00000
     12      11.4871      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5506      1.00000
      2      -9.1631      1.00000
      3      -7.1964      1.00000
      4      -4.3182      1.00000
      5      -1.0593      1.00000
      6       2.9273     -0.03313
      7       5.2192     -0.00000
      8       7.1861     -0.00000
      9       7.3650     -0.00000
     10       9.0947      0.00000
     11      10.0805      0.00000
     12      11.4871      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5506      1.00000
      2      -9.1631      1.00000
      3      -7.1964      1.00000
      4      -4.3182      1.00000
      5      -1.0593      1.00000
      6       2.9273     -0.03313
      7       5.2192     -0.00000
      8       7.1861     -0.00000
      9       7.3650     -0.00000
     10       9.0947      0.00000
     11      10.0805      0.00000
     12      11.4872      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5092      1.00000
      2      -8.1168      1.00000
      3      -6.1446      1.00000
      4      -3.2532      1.00000
      5      -0.0276      1.00000
      6       3.7808     -0.00000
      7       5.3845     -0.00000
      8       6.2460     -0.00000
      9       6.7546     -0.00000
     10       8.0974     -0.00000
     11       8.2401      0.00000
     12       8.6194      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5092      1.00000
      2      -8.1168      1.00000
      3      -6.1446      1.00000
      4      -3.2532      1.00000
      5      -0.0276      1.00000
      6       3.7808     -0.00000
      7       5.3845     -0.00000
      8       6.2460     -0.00000
      9       6.7546     -0.00000
     10       8.0974     -0.00000
     11       8.2401      0.00000
     12       8.6194      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5092      1.00000
      2      -8.1168      1.00000
      3      -6.1446      1.00000
      4      -3.2532      1.00000
      5      -0.0276      1.00000
      6       3.7808     -0.00000
      7       5.3845     -0.00000
      8       6.2460     -0.00000
      9       6.7546     -0.00000
     10       8.0974     -0.00000
     11       8.2401      0.00000
     12       8.6194      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0487      1.00000
      2      -6.6489      1.00000
      3      -4.6718      1.00000
      4      -1.7878      1.00000
      5       1.2090      1.00000
      6       2.1780      1.00063
      7       3.4780     -0.00000
      8       5.2319     -0.00000
      9       5.4212     -0.00000
     10       7.3817     -0.00000
     11       7.8967     -0.00000
     12       9.9804      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0487      1.00000
      2      -6.6489      1.00000
      3      -4.6718      1.00000
      4      -1.7878      1.00000
      5       1.2090      1.00000
      6       2.1780      1.00063
      7       3.4780     -0.00000
      8       5.2319     -0.00000
      9       5.4212     -0.00000
     10       7.3817     -0.00000
     11       7.8967     -0.00000
     12      10.2429      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0487      1.00000
      2      -6.6489      1.00000
      3      -4.6718      1.00000
      4      -1.7878      1.00000
      5       1.2090      1.00000
      6       2.1780      1.00063
      7       3.4780     -0.00000
      8       5.2319     -0.00000
      9       5.4212     -0.00000
     10       7.3817     -0.00000
     11       7.8967     -0.00000
     12       9.8992      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1655      1.00000
      2      -4.7592      1.00000
      3      -2.7987      1.00000
      4      -1.2081      1.00000
      5      -0.1862      1.00000
      6       0.7490      1.00000
      7       2.3829      1.02276
      8       3.3911     -0.00001
      9       5.1083     -0.00000
     10       6.9231     -0.00000
     11       7.8945     -0.00000
     12       9.8376      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1655      1.00000
      2      -4.7592      1.00000
      3      -2.7987      1.00000
      4      -1.2081      1.00000
      5      -0.1862      1.00000
      6       0.7490      1.00000
      7       2.3829      1.02276
      8       3.3911     -0.00001
      9       5.1083     -0.00000
     10       6.9231     -0.00000
     11       7.8945     -0.00000
     12       9.4916      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1655      1.00000
      2      -4.7592      1.00000
      3      -2.7987      1.00000
      4      -1.2081      1.00000
      5      -0.1862      1.00000
      6       0.7490      1.00000
      7       2.3829      1.02276
      8       3.3911     -0.00001
      9       5.1083     -0.00000
     10       6.9231     -0.00000
     11       7.8945     -0.00000
     12       9.7350      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8785      1.00000
      2      -3.8433      1.00000
      3      -2.5129      1.00000
      4      -2.4530      1.00000
      5      -0.8235      1.00000
      6       0.0385      1.00000
      7       2.4107      1.02912
      8       2.7800      0.20583
      9       5.2744     -0.00000
     10       5.7210     -0.00000
     11       8.5257      0.00000
     12       9.0681      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8785      1.00000
      2      -3.8433      1.00000
      3      -2.5129      1.00000
      4      -2.4530      1.00000
      5      -0.8235      1.00000
      6       0.0385      1.00000
      7       2.4107      1.02912
      8       2.7800      0.20583
      9       5.2744     -0.00000
     10       5.7210     -0.00000
     11       8.5257      0.00000
     12       9.0707      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8785      1.00000
      2      -3.8433      1.00000
      3      -2.5129      1.00000
      4      -2.4530      1.00000
      5      -0.8235      1.00000
      6       0.0385      1.00000
      7       2.4107      1.02912
      8       2.7800      0.20583
      9       5.2744     -0.00000
     10       5.7210     -0.00000
     11       8.5257      0.00000
     12       9.0661      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7588      1.00000
      2      -9.3722      1.00000
      3      -7.4067      1.00000
      4      -4.5320      1.00000
      5      -1.2679      1.00000
      6       2.7342      0.37891
      7       5.0486     -0.00000
      8       7.0370     -0.00000
      9       7.2196     -0.00000
     10      10.7198      0.00000
     11      10.8037      0.00000
     12      11.4113      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7588      1.00000
      2      -9.3722      1.00000
      3      -7.4067      1.00000
      4      -4.5320      1.00000
      5      -1.2679      1.00000
      6       2.7342      0.37891
      7       5.0486     -0.00000
      8       7.0370     -0.00000
      9       7.2196     -0.00000
     10      10.7198      0.00000
     11      10.8037      0.00000
     12      11.4114      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7588      1.00000
      2      -9.3722      1.00000
      3      -7.4067      1.00000
      4      -4.5320      1.00000
      5      -1.2679      1.00000
      6       2.7342      0.37891
      7       5.0486     -0.00000
      8       7.0370     -0.00000
      9       7.2196     -0.00000
     10      10.7198      0.00000
     11      10.8037      0.00000
     12      11.4130      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9259      1.00000
      2      -8.5355      1.00000
      3      -6.5654      1.00000
      4      -3.6782      1.00000
      5      -0.4369      1.00000
      6       3.4828     -0.00000
      7       5.7033     -0.00000
      8       7.1529     -0.00000
      9       7.7377     -0.00000
     10       8.1574     -0.00000
     11       8.5556      0.00000
     12       9.5558      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9259      1.00000
      2      -8.5355      1.00000
      3      -6.5654      1.00000
      4      -3.6782      1.00000
      5      -0.4369      1.00000
      6       3.4828     -0.00000
      7       5.7033     -0.00000
      8       7.1529     -0.00000
      9       7.7377     -0.00000
     10       8.1574     -0.00000
     11       8.5556      0.00000
     12       9.5558      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9259      1.00000
      2      -8.5355      1.00000
      3      -6.5654      1.00000
      4      -3.6782      1.00000
      5      -0.4369      1.00000
      6       3.4828     -0.00000
      7       5.7033     -0.00000
      8       7.1529     -0.00000
      9       7.7377     -0.00000
     10       8.1574     -0.00000
     11       8.5556      0.00000
     12       9.5558      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9259      1.00000
      2      -8.5355      1.00000
      3      -6.5654      1.00000
      4      -3.6782      1.00000
      5      -0.4369      1.00000
      6       3.4828     -0.00000
      7       5.7033     -0.00000
      8       7.1529     -0.00000
      9       7.7377     -0.00000
     10       8.1574     -0.00000
     11       8.5556      0.00000
     12       9.5558      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9259      1.00000
      2      -8.5355      1.00000
      3      -6.5654      1.00000
      4      -3.6782      1.00000
      5      -0.4369      1.00000
      6       3.4828     -0.00000
      7       5.7033     -0.00000
      8       7.1529     -0.00000
      9       7.7377     -0.00000
     10       8.1574     -0.00000
     11       8.5556      0.00000
     12       9.5558      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9259      1.00000
      2      -8.5355      1.00000
      3      -6.5654      1.00000
      4      -3.6782      1.00000
      5      -0.4369      1.00000
      6       3.4828     -0.00000
      7       5.7033     -0.00000
      8       7.1529     -0.00000
      9       7.7377     -0.00000
     10       8.1574     -0.00000
     11       8.5556      0.00000
     12       9.5558      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6751      1.00000
      2      -7.2783      1.00000
      3      -5.3026      1.00000
      4      -2.4083      1.00000
      5       0.7713      1.00000
      6       3.6367     -0.00000
      7       4.7476     -0.00000
      8       5.3626     -0.00000
      9       6.7184     -0.00000
     10       7.0880     -0.00000
     11       8.2048      0.00000
     12       8.9572      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6751      1.00000
      2      -7.2783      1.00000
      3      -5.3026      1.00000
      4      -2.4083      1.00000
      5       0.7713      1.00000
      6       3.6367     -0.00000
      7       4.7476     -0.00000
      8       5.3626     -0.00000
      9       6.7184     -0.00000
     10       7.0880     -0.00000
     11       8.2048      0.00000
     12       8.9572      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6751      1.00000
      2      -7.2783      1.00000
      3      -5.3026      1.00000
      4      -2.4083      1.00000
      5       0.7713      1.00000
      6       3.6367     -0.00000
      7       4.7476     -0.00000
      8       5.3626     -0.00000
      9       6.7184     -0.00000
     10       7.0880     -0.00000
     11       8.2048      0.00000
     12       8.9572      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6751      1.00000
      2      -7.2783      1.00000
      3      -5.3026      1.00000
      4      -2.4083      1.00000
      5       0.7713      1.00000
      6       3.6367     -0.00000
      7       4.7476     -0.00000
      8       5.3626     -0.00000
      9       6.7184     -0.00000
     10       7.0880     -0.00000
     11       8.2048      0.00000
     12       8.9572      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6751      1.00000
      2      -7.2783      1.00000
      3      -5.3026      1.00000
      4      -2.4083      1.00000
      5       0.7713      1.00000
      6       3.6367     -0.00000
      7       4.7476     -0.00000
      8       5.3626     -0.00000
      9       6.7184     -0.00000
     10       7.0880     -0.00000
     11       8.2048      0.00000
     12       8.9572      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6751      1.00000
      2      -7.2783      1.00000
      3      -5.3026      1.00000
      4      -2.4083      1.00000
      5       0.7713      1.00000
      6       3.6367     -0.00000
      7       4.7476     -0.00000
      8       5.3626     -0.00000
      9       6.7184     -0.00000
     10       7.0880     -0.00000
     11       8.2048      0.00000
     12       8.9572      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0033      1.00000
      2      -5.5987      1.00000
      3      -3.6237      1.00000
      4      -0.8130      1.00000
      5       0.5173      1.00000
      6       1.9433      1.00000
      7       2.7118      0.46729
      8       3.9531     -0.00000
      9       6.0502     -0.00000
     10       6.6375     -0.00000
     11       7.6214     -0.00000
     12       8.3774      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0033      1.00000
      2      -5.5987      1.00000
      3      -3.6237      1.00000
      4      -0.8130      1.00000
      5       0.5173      1.00000
      6       1.9433      1.00000
      7       2.7118      0.46729
      8       3.9531     -0.00000
      9       6.0502     -0.00000
     10       6.6375     -0.00000
     11       7.6214     -0.00000
     12       8.3775      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0033      1.00000
      2      -5.5987      1.00000
      3      -3.6237      1.00000
      4      -0.8130      1.00000
      5       0.5173      1.00000
      6       1.9433      1.00000
      7       2.7118      0.46729
      8       3.9531     -0.00000
      9       6.0502     -0.00000
     10       6.6375     -0.00000
     11       7.6214     -0.00000
     12       8.3776      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0033      1.00000
      2      -5.5987      1.00000
      3      -3.6237      1.00000
      4      -0.8130      1.00000
      5       0.5173      1.00000
      6       1.9433      1.00000
      7       2.7118      0.46729
      8       3.9531     -0.00000
      9       6.0502     -0.00000
     10       6.6375     -0.00000
     11       7.6214     -0.00000
     12       8.3796      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0033      1.00000
      2      -5.5987      1.00000
      3      -3.6237      1.00000
      4      -0.8130      1.00000
      5       0.5173      1.00000
      6       1.9433      1.00000
      7       2.7118      0.46729
      8       3.9531     -0.00000
      9       6.0502     -0.00000
     10       6.6375     -0.00000
     11       7.6214     -0.00000
     12       8.3791      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0033      1.00000
      2      -5.5987      1.00000
      3      -3.6237      1.00000
      4      -0.8130      1.00000
      5       0.5173      1.00000
      6       1.9433      1.00000
      7       2.7118      0.46729
      8       3.9531     -0.00000
      9       6.0502     -0.00000
     10       6.6375     -0.00000
     11       7.6214     -0.00000
     12       8.3776      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9079      1.00000
      2      -3.5044      1.00000
      3      -2.4050      1.00000
      4      -1.6631      1.00000
      5      -0.9077      1.00000
      6       0.9832      1.00000
      7       1.7344      1.00000
      8       3.9359     -0.00000
      9       4.5177     -0.00000
     10       6.7160     -0.00000
     11       7.1668     -0.00000
     12       8.0613     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9079      1.00000
      2      -3.5044      1.00000
      3      -2.4050      1.00000
      4      -1.6631      1.00000
      5      -0.9077      1.00000
      6       0.9832      1.00000
      7       1.7344      1.00000
      8       3.9359     -0.00000
      9       4.5177     -0.00000
     10       6.7160     -0.00000
     11       7.1668     -0.00000
     12       8.0613     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9079      1.00000
      2      -3.5044      1.00000
      3      -2.4050      1.00000
      4      -1.6631      1.00000
      5      -0.9077      1.00000
      6       0.9832      1.00000
      7       1.7344      1.00000
      8       3.9359     -0.00000
      9       4.5177     -0.00000
     10       6.7160     -0.00000
     11       7.1668     -0.00000
     12       8.0613     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9079      1.00000
      2      -3.5044      1.00000
      3      -2.4050      1.00000
      4      -1.6631      1.00000
      5      -0.9077      1.00000
      6       0.9832      1.00000
      7       1.7344      1.00000
      8       3.9359     -0.00000
      9       4.5177     -0.00000
     10       6.7160     -0.00000
     11       7.1668     -0.00000
     12       8.0613     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9079      1.00000
      2      -3.5044      1.00000
      3      -2.4050      1.00000
      4      -1.6631      1.00000
      5      -0.9077      1.00000
      6       0.9832      1.00000
      7       1.7344      1.00000
      8       3.9359     -0.00000
      9       4.5177     -0.00000
     10       6.7160     -0.00000
     11       7.1668     -0.00000
     12       8.0613     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9079      1.00000
      2      -3.5044      1.00000
      3      -2.4050      1.00000
      4      -1.6631      1.00000
      5      -0.9077      1.00000
      6       0.9832      1.00000
      7       1.7344      1.00000
      8       3.9359     -0.00000
      9       4.5177     -0.00000
     10       6.7160     -0.00000
     11       7.1668     -0.00000
     12       8.0613     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8838      1.00000
      2      -7.4880      1.00000
      3      -5.5130      1.00000
      4      -2.6176      1.00000
      5       0.5831      1.00000
      6       4.2635     -0.00000
      7       5.7201     -0.00000
      8       6.1751     -0.00000
      9       6.8400     -0.00000
     10       7.2005     -0.00000
     11       7.3329     -0.00000
     12       8.7137      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8838      1.00000
      2      -7.4880      1.00000
      3      -5.5130      1.00000
      4      -2.6176      1.00000
      5       0.5831      1.00000
      6       4.2635     -0.00000
      7       5.7201     -0.00000
      8       6.1751     -0.00000
      9       6.8400     -0.00000
     10       7.2005     -0.00000
     11       7.3329     -0.00000
     12       8.7137      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8838      1.00000
      2      -7.4880      1.00000
      3      -5.5130      1.00000
      4      -2.6176      1.00000
      5       0.5831      1.00000
      6       4.2635     -0.00000
      7       5.7201     -0.00000
      8       6.1751     -0.00000
      9       6.8400     -0.00000
     10       7.2005     -0.00000
     11       7.3329     -0.00000
     12       8.7137      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4220      1.00000
      2      -6.0186      1.00000
      3      -4.0411      1.00000
      4      -1.1658      1.00000
      5       1.7922      1.00000
      6       2.7659      0.25369
      7       4.0484     -0.00000
      8       4.8014     -0.00000
      9       5.6893     -0.00000
     10       5.9681     -0.00000
     11       6.6526     -0.00000
     12       7.7806     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4220      1.00000
      2      -6.0186      1.00000
      3      -4.0411      1.00000
      4      -1.1658      1.00000
      5       1.7922      1.00000
      6       2.7659      0.25369
      7       4.0484     -0.00000
      8       4.8014     -0.00000
      9       5.6893     -0.00000
     10       5.9681     -0.00000
     11       6.6526     -0.00000
     12       7.7806     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4220      1.00000
      2      -6.0186      1.00000
      3      -4.0411      1.00000
      4      -1.1658      1.00000
      5       1.7922      1.00000
      6       2.7659      0.25369
      7       4.0484     -0.00000
      8       4.8014     -0.00000
      9       5.6893     -0.00000
     10       5.9681     -0.00000
     11       6.6526     -0.00000
     12       7.7806     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4220      1.00000
      2      -6.0186      1.00000
      3      -4.0411      1.00000
      4      -1.1658      1.00000
      5       1.7922      1.00000
      6       2.7659      0.25369
      7       4.0484     -0.00000
      8       4.8014     -0.00000
      9       5.6893     -0.00000
     10       5.9681     -0.00000
     11       6.6526     -0.00000
     12       7.7806     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4220      1.00000
      2      -6.0186      1.00000
      3      -4.0411      1.00000
      4      -1.1658      1.00000
      5       1.7922      1.00000
      6       2.7659      0.25369
      7       4.0484     -0.00000
      8       4.8014     -0.00000
      9       5.6893     -0.00000
     10       5.9681     -0.00000
     11       6.6526     -0.00000
     12       7.7806     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4220      1.00000
      2      -6.0186      1.00000
      3      -4.0411      1.00000
      4      -1.1658      1.00000
      5       1.7922      1.00000
      6       2.7659      0.25369
      7       4.0484     -0.00000
      8       4.8014     -0.00000
      9       5.6893     -0.00000
     10       5.9681     -0.00000
     11       6.6526     -0.00000
     12       7.7806     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5372      1.00000
      2      -4.1288      1.00000
      3      -2.1753      1.00000
      4      -0.5928      1.00000
      5       0.4137      1.00000
      6       1.3466      1.00000
      7       2.9316     -0.03414
      8       3.7670     -0.00000
      9       4.4680     -0.00000
     10       5.4382     -0.00000
     11       6.2165     -0.00000
     12       7.6390     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5372      1.00000
      2      -4.1288      1.00000
      3      -2.1753      1.00000
      4      -0.5928      1.00000
      5       0.4137      1.00000
      6       1.3466      1.00000
      7       2.9316     -0.03414
      8       3.7670     -0.00000
      9       4.4680     -0.00000
     10       5.4382     -0.00000
     11       6.2165     -0.00000
     12       7.6390     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5372      1.00000
      2      -4.1288      1.00000
      3      -2.1753      1.00000
      4      -0.5928      1.00000
      5       0.4137      1.00000
      6       1.3466      1.00000
      7       2.9316     -0.03414
      8       3.7670     -0.00000
      9       4.4680     -0.00000
     10       5.4382     -0.00000
     11       6.2165     -0.00000
     12       7.6394     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5372      1.00000
      2      -4.1288      1.00000
      3      -2.1753      1.00000
      4      -0.5928      1.00000
      5       0.4137      1.00000
      6       1.3466      1.00000
      7       2.9316     -0.03414
      8       3.7670     -0.00000
      9       4.4680     -0.00000
     10       5.4382     -0.00000
     11       6.2165     -0.00000
     12       7.6393     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5372      1.00000
      2      -4.1288      1.00000
      3      -2.1753      1.00000
      4      -0.5928      1.00000
      5       0.4137      1.00000
      6       1.3466      1.00000
      7       2.9316     -0.03414
      8       3.7670     -0.00000
      9       4.4680     -0.00000
     10       5.4382     -0.00000
     11       6.2165     -0.00000
     12       7.6396     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5372      1.00000
      2      -4.1288      1.00000
      3      -2.1753      1.00000
      4      -0.5928      1.00000
      5       0.4137      1.00000
      6       1.3466      1.00000
      7       2.9316     -0.03414
      8       3.7670     -0.00000
      9       4.4680     -0.00000
     10       5.4382     -0.00000
     11       6.2165     -0.00000
     12       7.6392     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2541      1.00000
      2      -3.2130      1.00000
      3      -1.8805      1.00000
      4      -1.8388      1.00000
      5      -0.2237      1.00000
      6       0.6597      1.00000
      7       2.9018     -0.02395
      8       3.1414     -0.00425
      9       4.3090     -0.00000
     10       5.6324     -0.00000
     11       5.9950     -0.00000
     12       6.4641     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2541      1.00000
      2      -3.2130      1.00000
      3      -1.8805      1.00000
      4      -1.8388      1.00000
      5      -0.2237      1.00000
      6       0.6597      1.00000
      7       2.9018     -0.02395
      8       3.1414     -0.00425
      9       4.3090     -0.00000
     10       5.6324     -0.00000
     11       5.9950     -0.00000
     12       6.4641     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2541      1.00000
      2      -3.2130      1.00000
      3      -1.8805      1.00000
      4      -1.8388      1.00000
      5      -0.2237      1.00000
      6       0.6597      1.00000
      7       2.9018     -0.02395
      8       3.1414     -0.00425
      9       4.3090     -0.00000
     10       5.6324     -0.00000
     11       5.9950     -0.00000
     12       6.4641     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7472      1.00000
      2      -4.3380      1.00000
      3      -2.3738      1.00000
      4       0.3399      1.00000
      5       1.5679      1.00000
      6       1.8605      1.00000
      7       3.0165     -0.02477
      8       3.3056     -0.00009
      9       4.0365     -0.00000
     10       4.7957     -0.00000
     11       5.6257     -0.00000
     12       7.3240     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7472      1.00000
      2      -4.3380      1.00000
      3      -2.3738      1.00000
      4       0.3399      1.00000
      5       1.5679      1.00000
      6       1.8605      1.00000
      7       3.0165     -0.02477
      8       3.3056     -0.00009
      9       4.0365     -0.00000
     10       4.7957     -0.00000
     11       5.6257     -0.00000
     12       7.3240     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7472      1.00000
      2      -4.3380      1.00000
      3      -2.3738      1.00000
      4       0.3399      1.00000
      5       1.5679      1.00000
      6       1.8605      1.00000
      7       3.0165     -0.02477
      8       3.3056     -0.00009
      9       4.0365     -0.00000
     10       4.7957     -0.00000
     11       5.6257     -0.00000
     12       7.3240     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6516      1.00000
      2      -2.2528      1.00000
      3      -1.1606      1.00000
      4      -0.4568      1.00000
      5       0.3122      1.00000
      6       1.2302      1.00000
      7       2.1260      1.00017
      8       2.2989      1.00733
      9       3.5494     -0.00000
     10       4.8085     -0.00000
     11       5.4931     -0.00000
     12       5.7717     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6516      1.00000
      2      -2.2528      1.00000
      3      -1.1606      1.00000
      4      -0.4568      1.00000
      5       0.3122      1.00000
      6       1.2302      1.00000
      7       2.1260      1.00017
      8       2.2989      1.00733
      9       3.5494     -0.00000
     10       4.8085     -0.00000
     11       5.4931     -0.00000
     12       5.7717     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6516      1.00000
      2      -2.2528      1.00000
      3      -1.1606      1.00000
      4      -0.4568      1.00000
      5       0.3122      1.00000
      6       1.2302      1.00000
      7       2.1260      1.00017
      8       2.2989      1.00733
      9       3.5494     -0.00000
     10       4.8085     -0.00000
     11       5.4931     -0.00000
     12       5.7717     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6516      1.00000
      2      -2.2528      1.00000
      3      -1.1606      1.00000
      4      -0.4568      1.00000
      5       0.3122      1.00000
      6       1.2302      1.00000
      7       2.1260      1.00017
      8       2.2989      1.00733
      9       3.5494     -0.00000
     10       4.8085     -0.00000
     11       5.4931     -0.00000
     12       5.7717     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6516      1.00000
      2      -2.2528      1.00000
      3      -1.1606      1.00000
      4      -0.4568      1.00000
      5       0.3122      1.00000
      6       1.2302      1.00000
      7       2.1260      1.00017
      8       2.2989      1.00733
      9       3.5494     -0.00000
     10       4.8085     -0.00000
     11       5.4931     -0.00000
     12       5.7717     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6516      1.00000
      2      -2.2528      1.00000
      3      -1.1606      1.00000
      4      -0.4568      1.00000
      5       0.3122      1.00000
      6       1.2302      1.00000
      7       2.1260      1.00017
      8       2.2989      1.00733
      9       3.5494     -0.00000
     10       4.8085     -0.00000
     11       5.4931     -0.00000
     12       5.7717     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4141      1.00000
      2      -1.3378      1.00000
      3      -1.3375      1.00000
      4      -0.0643      1.00000
      5      -0.0538      1.00000
      6      -0.0160      1.00000
      7       1.6614      1.00000
      8       1.6626      1.00000
      9       3.1403     -0.00427
     10       4.9226     -0.00000
     11       5.3002     -0.00000
     12       5.3075     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.085  13.802   0.000  -0.002  -0.000   0.000  -0.007  -0.000
 13.802  23.557   0.000  -0.004  -0.000   0.000  -0.011  -0.000
  0.000   0.000   1.879   0.000   0.000   5.468   0.000   0.000
 -0.002  -0.004   0.000   1.880  -0.000   0.000   5.471  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468   0.000   0.000  15.774   0.000   0.000
 -0.007  -0.011   0.000   5.471  -0.000   0.000  15.782  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.085  13.802  -0.000  -0.002   0.000   0.000  -0.007   0.000
 13.802  23.557   0.000  -0.004   0.000   0.000  -0.011   0.000
 -0.000   0.000   1.879   0.000   0.000   5.468   0.000   0.000
 -0.002  -0.004   0.000   1.880  -0.000   0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468   0.000   0.000  15.774   0.000   0.000
 -0.007  -0.011   0.000   5.471  -0.000   0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
116.105 -62.012   0.000  -0.186   0.000  -0.000  -0.007  -0.000
-62.012  33.121  -0.000   0.090  -0.000   0.000   0.005   0.000
  0.000  -0.000   2.109   0.000  -0.000  -0.327   0.000   0.000
 -0.186   0.090   0.000   1.652   0.000   0.000  -0.254  -0.000
  0.000  -0.000  -0.000   0.000   2.109   0.000  -0.000  -0.327
 -0.000   0.000  -0.327   0.000   0.000   0.051  -0.000  -0.000
 -0.007   0.005   0.000  -0.254  -0.000  -0.000   0.039   0.000
 -0.000   0.000   0.000  -0.000  -0.327  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0014: real time      0.0015
    FORHF :  cpu time    263.2137: real time    265.0820
    FORNL :  cpu time      0.3720: real time      0.3776
    FORCOR:  cpu time      1.8818: real time      1.8927
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.435E-06 0.552E-07 0.156E+03   0.440E-13 0.259E-13 -.155E+03   -.239E-06 -.185E-06 -.107E+01
   -.516E-06 -.979E-06 0.535E+02   -.145E-12 -.835E-13 -.533E+02   0.106E-05 0.114E-05 -.218E+00
   -.194E-05 0.819E-06 -.533E+02   0.153E-12 0.907E-13 0.531E+02   0.193E-05 -.789E-06 0.179E+00
   0.213E-05 -.294E-06 -.157E+03   -.506E-13 -.283E-13 0.156E+03   -.212E-05 0.574E-07 0.114E+01
 -----------------------------------------------------------------------------------------------
   -.109E-05 -.106E-05 -.137E-01   0.721E-15 0.484E-14 0.000E+00   0.637E-06 0.221E-06 0.260E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000001      0.000000      0.037021
      1.42873      0.82488      2.35481        -0.000001     -0.000000     -0.012073
      2.85746      1.64976      4.63480        -0.000000      0.000000     -0.015182
      0.00000      0.00000      6.97987         0.000000      0.000000     -0.009766
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000001      0.014323


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.94459626 eV

  energy  without entropy=      -10.94066957  energy(sigma->0) =      -10.94328736
 
 d Force = 0.1456909E-03[ 0.126E-03, 0.165E-03]  d Energy = 0.1693711E-03-0.237E-04
 d Force =-0.1055683E+01[-0.106E+01,-0.106E+01]  d Ewald  =-0.1055683E+01 0.162E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.8691: real time      1.8805


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.228E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   9.4871
 eigenvalue spectrum of G is  9.4871


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0054: real time      0.0711
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0487: real time      0.0490
    POTLOK:  cpu time      1.8688: real time      1.8806
    EDDIAG:  cpu time    321.1071: real time    323.7778
    CHARGE:  cpu time      0.2008: real time      0.2025
 writing wavefunctions
     LOOP+:  cpu time   4137.2877: real time   4171.3031


--------------------------------------- Iteration     14(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6513: real time      0.6568
    SETDIJ:  cpu time      1.2213: real time      1.2266
    TRIAL :  cpu time    320.5940: real time    323.2308
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2016: real time      0.2034
    --------------------------------------------
      LOOP:  cpu time    322.6779: real time    325.3285

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1121940E-03  (-0.1099017E-03)
 number of electron      12.0000000 magnetization      -0.0000035
 augmentation part       -0.0009946 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       283.84961824
  -Hartree energ DENC   =      -515.28237897
  -exchange      EXHF   =        26.53752975
  -V(xc)+E(xc)   XCENC  =       -66.87634919
  PAW double counting   =     81271.86742013   -81191.10419472
  entropy T*S    EENTRO =        -0.00391755
  eigenvalues    EBANDS =       -34.84163599
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94447461 eV

  energy without entropy =      -10.94055706  energy(sigma->0) =      -10.94316876
  exchange ACFDT corr.  =        -0.00499615  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6494
    SETDIJ:  cpu time      1.2241: real time      1.2297
    TRIAL :  cpu time    320.8332: real time    323.4609
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2018: real time      0.2036
    --------------------------------------------
      LOOP:  cpu time    322.9062: real time    325.5472

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6913881E-04  (-0.5934311E-04)
 number of electron      12.0000000 magnetization      -0.0000035
 augmentation part       -0.0009920 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       283.84961824
  -Hartree energ DENC   =      -515.32635418
  -exchange      EXHF   =        26.53797458
  -V(xc)+E(xc)   XCENC  =       -66.87620074
  PAW double counting   =     81273.00853011   -81192.24530668
  entropy T*S    EENTRO =        -0.00391735
  eigenvalues    EBANDS =       -34.79832069
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94454375 eV

  energy without entropy =      -10.94062639  energy(sigma->0) =      -10.94323796
  exchange ACFDT corr.  =        -0.00499699  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6432: real time      0.6488
    SETDIJ:  cpu time      1.2307: real time      1.2364
    TRIAL :  cpu time    320.4924: real time    323.1127
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2015: real time      0.2032
    --------------------------------------------
      LOOP:  cpu time    322.5715: real time    325.2049

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4962576E-04  (-0.5355070E-04)
 number of electron      12.0000000 magnetization      -0.0000035
 augmentation part       -0.0009893 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       283.84961824
  -Hartree energ DENC   =      -515.35965774
  -exchange      EXHF   =        26.53838750
  -V(xc)+E(xc)   XCENC  =       -66.87606307
  PAW double counting   =     81274.26313959   -81193.49993472
  entropy T*S    EENTRO =        -0.00391628
  eigenvalues    EBANDS =       -34.76559896
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94459337 eV

  energy without entropy =      -10.94067710  energy(sigma->0) =      -10.94328795
  exchange ACFDT corr.  =        -0.00499559  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6493
    SETDIJ:  cpu time      1.2317: real time      1.2374
    TRIAL :  cpu time    320.8674: real time    323.4741
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2017: real time      0.2034
    --------------------------------------------
      LOOP:  cpu time    322.9480: real time    325.5679

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3881942E-04  (-0.2472733E-04)
 number of electron      12.0000000 magnetization      -0.0000034
 augmentation part       -0.0009870 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       283.84961824
  -Hartree energ DENC   =      -515.36495563
  -exchange      EXHF   =        26.53857935
  -V(xc)+E(xc)   XCENC  =       -66.87600252
  PAW double counting   =     81274.62548723   -81193.86226994
  entropy T*S    EENTRO =        -0.00391488
  eigenvalues    EBANDS =       -34.76060580
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94463219 eV

  energy without entropy =      -10.94071732  energy(sigma->0) =      -10.94332724
  exchange ACFDT corr.  =        -0.00499207  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6488
    SETDIJ:  cpu time      1.2305: real time      1.2358
    TRIAL :  cpu time    320.9463: real time    323.5562
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2012: real time      0.2030
    --------------------------------------------
      LOOP:  cpu time    323.0249: real time    325.6475

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2078114E-04  (-0.2019904E-04)
 number of electron      12.0000000 magnetization      -0.0000034
 augmentation part       -0.0009853 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       283.84961824
  -Hartree energ DENC   =      -515.35516984
  -exchange      EXHF   =        26.53859893
  -V(xc)+E(xc)   XCENC  =       -66.87599982
  PAW double counting   =     81274.35151006   -81193.58828707
  entropy T*S    EENTRO =        -0.00391359
  eigenvalues    EBANDS =       -34.77044176
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94465298 eV

  energy without entropy =      -10.94073939  energy(sigma->0) =      -10.94334845
  exchange ACFDT corr.  =        -0.00498800  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6493
    SETDIJ:  cpu time      1.2251: real time      1.2304
    TRIAL :  cpu time    320.4370: real time    323.0454
    CORREC:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.2013: real time      0.2030
    --------------------------------------------
      LOOP:  cpu time    322.5107: real time    325.1318

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1584685E-04  (-0.1090348E-04)
 number of electron      12.0000000 magnetization      -0.0000033
 augmentation part       -0.0009842 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       283.84961824
  -Hartree energ DENC   =      -515.34689691
  -exchange      EXHF   =        26.53855726
  -V(xc)+E(xc)   XCENC  =       -66.87601803
  PAW double counting   =     81273.53257054   -81192.76929916
  entropy T*S    EENTRO =        -0.00391245
  eigenvalues    EBANDS =       -34.77872032
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94466882 eV

  energy without entropy =      -10.94075637  energy(sigma->0) =      -10.94336467
  exchange ACFDT corr.  =        -0.00498490  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6489
    SETDIJ:  cpu time      1.2307: real time      1.2360
    TRIAL :  cpu time    320.6890: real time    323.2945
    CORREC:  cpu time      0.0031: real time      0.0031
    EDDIAG:  cpu time    321.2571: real time    323.9273
    CHARGE:  cpu time      0.2010: real time      0.2028
    --------------------------------------------
      LOOP:  cpu time    644.0252: real time    649.3134

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9296971E-05  (-0.8459332E-05)
 number of electron      12.0000000 magnetization      -0.0000032
 augmentation part       -0.0009834 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       283.84961824
  -Hartree energ DENC   =      -515.34551401
  -exchange      EXHF   =        26.53850855
  -V(xc)+E(xc)   XCENC  =       -66.87603259
  PAW double counting   =     81272.66113006   -81191.89781219
  entropy T*S    EENTRO =        -0.00391138
  eigenvalues    EBANDS =       -34.78011124
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94467812 eV

  energy without entropy =      -10.94076674  energy(sigma->0) =      -10.94337433
  exchange ACFDT corr.  =        -0.00498297  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9113


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4453       2 -70.3512       3 -70.3537       4 -70.4509
 
 
 
 E-fermi :   2.7043     XC(G=0):  -4.7722     alpha+bet : -8.1680

 Fermi energy:         2.7043319961

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3865      1.00000
      2     -10.0000      1.00000
      3      -8.0372      1.00000
      4      -5.1720      1.00000
      5      -1.8949      1.00000
      6       2.1348      1.00021
      7       4.5226     -0.00000
      8       6.5268     -0.00000
      9       6.7264     -0.00000
     10      10.8529      0.00000
     11      10.8707      0.00000
     12      15.5058      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1784      1.00000
      2      -9.7911      1.00000
      3      -7.8270      1.00000
      4      -4.9575      1.00000
      5      -1.6851      1.00000
      6       2.3403      1.01342
      7       4.7000     -0.00000
      8       6.6997     -0.00000
      9       6.8953     -0.00000
     10      10.9771      0.00000
     11      11.0098      0.00000
     12      12.6007      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1784      1.00000
      2      -9.7911      1.00000
      3      -7.8270      1.00000
      4      -4.9575      1.00000
      5      -1.6851      1.00000
      6       2.3403      1.01342
      7       4.7000     -0.00000
      8       6.6997     -0.00000
      9       6.8953     -0.00000
     10      10.9771      0.00000
     11      11.0098      0.00000
     12      12.6007      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1784      1.00000
      2      -9.7911      1.00000
      3      -7.8270      1.00000
      4      -4.9575      1.00000
      5      -1.6851      1.00000
      6       2.3403      1.01342
      7       4.7000     -0.00000
      8       6.6997     -0.00000
      9       6.8953     -0.00000
     10      10.9771      0.00000
     11      11.0098      0.00000
     12      12.6007      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5540      1.00000
      2      -9.1640      1.00000
      3      -7.1964      1.00000
      4      -4.3156      1.00000
      5      -1.0583      1.00000
      6       2.9322     -0.03400
      7       5.2206     -0.00000
      8       7.1866     -0.00000
      9       7.3664     -0.00000
     10       9.0915      0.00000
     11      10.0797      0.00000
     12      11.4841      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5540      1.00000
      2      -9.1640      1.00000
      3      -7.1964      1.00000
      4      -4.3156      1.00000
      5      -1.0583      1.00000
      6       2.9322     -0.03400
      7       5.2206     -0.00000
      8       7.1866     -0.00000
      9       7.3664     -0.00000
     10       9.0915      0.00000
     11      10.0797      0.00000
     12      11.4836      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5540      1.00000
      2      -9.1640      1.00000
      3      -7.1964      1.00000
      4      -4.3156      1.00000
      5      -1.0583      1.00000
      6       2.9322     -0.03400
      7       5.2206     -0.00000
      8       7.1866     -0.00000
      9       7.3664     -0.00000
     10       9.0915      0.00000
     11      10.0797      0.00000
     12      11.4836      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5127      1.00000
      2      -8.1177      1.00000
      3      -6.1446      1.00000
      4      -3.2506      1.00000
      5      -0.0268      1.00000
      6       3.7842     -0.00000
      7       5.3822     -0.00000
      8       6.2463     -0.00000
      9       6.7538     -0.00000
     10       8.0979     -0.00000
     11       8.2404      0.00000
     12       8.6204      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5127      1.00000
      2      -8.1177      1.00000
      3      -6.1446      1.00000
      4      -3.2506      1.00000
      5      -0.0268      1.00000
      6       3.7842     -0.00000
      7       5.3822     -0.00000
      8       6.2463     -0.00000
      9       6.7538     -0.00000
     10       8.0979     -0.00000
     11       8.2404      0.00000
     12       8.6204      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5127      1.00000
      2      -8.1177      1.00000
      3      -6.1446      1.00000
      4      -3.2506      1.00000
      5      -0.0268      1.00000
      6       3.7842     -0.00000
      7       5.3822     -0.00000
      8       6.2463     -0.00000
      9       6.7538     -0.00000
     10       8.0979     -0.00000
     11       8.2404      0.00000
     12       8.6204      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0523      1.00000
      2      -6.6499      1.00000
      3      -4.6720      1.00000
      4      -1.7854      1.00000
      5       1.2087      1.00000
      6       2.1751      1.00059
      7       3.4769     -0.00000
      8       5.2329     -0.00000
      9       5.4236     -0.00000
     10       7.3827     -0.00000
     11       7.8988     -0.00000
     12      10.2386      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0523      1.00000
      2      -6.6499      1.00000
      3      -4.6720      1.00000
      4      -1.7854      1.00000
      5       1.2087      1.00000
      6       2.1751      1.00059
      7       3.4769     -0.00000
      8       5.2329     -0.00000
      9       5.4236     -0.00000
     10       7.3827     -0.00000
     11       7.8988     -0.00000
     12      10.2772      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0523      1.00000
      2      -6.6499      1.00000
      3      -4.6720      1.00000
      4      -1.7854      1.00000
      5       1.2087      1.00000
      6       2.1751      1.00059
      7       3.4769     -0.00000
      8       5.2329     -0.00000
      9       5.4236     -0.00000
     10       7.3827     -0.00000
     11       7.8988     -0.00000
     12      10.3691      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1692      1.00000
      2      -4.7602      1.00000
      3      -2.7990      1.00000
      4      -1.2119      1.00000
      5      -0.1856      1.00000
      6       0.7495      1.00000
      7       2.3827      1.02257
      8       3.3918     -0.00001
      9       5.1106     -0.00000
     10       6.9265     -0.00000
     11       7.8954     -0.00000
     12       9.8630      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1692      1.00000
      2      -4.7602      1.00000
      3      -2.7990      1.00000
      4      -1.2119      1.00000
      5      -0.1856      1.00000
      6       0.7495      1.00000
      7       2.3827      1.02257
      8       3.3918     -0.00001
      9       5.1106     -0.00000
     10       6.9265     -0.00000
     11       7.8954     -0.00000
     12       9.7760      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1692      1.00000
      2      -4.7602      1.00000
      3      -2.7990      1.00000
      4      -1.2119      1.00000
      5      -0.1856      1.00000
      6       0.7495      1.00000
      7       2.3827      1.02257
      8       3.3918     -0.00001
      9       5.1106     -0.00000
     10       6.9265     -0.00000
     11       7.8954     -0.00000
     12       9.6237      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8823      1.00000
      2      -3.8472      1.00000
      3      -2.5143      1.00000
      4      -2.4539      1.00000
      5      -0.8238      1.00000
      6       0.0384      1.00000
      7       2.4127      1.02939
      8       2.7827      0.19762
      9       5.2747     -0.00000
     10       5.7222     -0.00000
     11       8.5291      0.00000
     12       9.1134      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8823      1.00000
      2      -3.8472      1.00000
      3      -2.5143      1.00000
      4      -2.4539      1.00000
      5      -0.8238      1.00000
      6       0.0384      1.00000
      7       2.4127      1.02939
      8       2.7827      0.19763
      9       5.2747     -0.00000
     10       5.7222     -0.00000
     11       8.5291      0.00000
     12       9.2759      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8823      1.00000
      2      -3.8472      1.00000
      3      -2.5143      1.00000
      4      -2.4539      1.00000
      5      -0.8238      1.00000
      6       0.0384      1.00000
      7       2.4127      1.02939
      8       2.7827      0.19762
      9       5.2747     -0.00000
     10       5.7222     -0.00000
     11       8.5291      0.00000
     12       9.0669      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7622      1.00000
      2      -9.3731      1.00000
      3      -7.4067      1.00000
      4      -4.5293      1.00000
      5      -1.2667      1.00000
      6       2.7392      0.35982
      7       5.0500     -0.00000
      8       7.0377     -0.00000
      9       7.2211     -0.00000
     10      10.7176      0.00000
     11      10.8002      0.00000
     12      11.4116      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7622      1.00000
      2      -9.3731      1.00000
      3      -7.4067      1.00000
      4      -4.5293      1.00000
      5      -1.2667      1.00000
      6       2.7392      0.35982
      7       5.0500     -0.00000
      8       7.0377     -0.00000
      9       7.2211     -0.00000
     10      10.7176      0.00000
     11      10.8002      0.00000
     12      11.4136      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7622      1.00000
      2      -9.3731      1.00000
      3      -7.4067      1.00000
      4      -4.5293      1.00000
      5      -1.2667      1.00000
      6       2.7392      0.35982
      7       5.0500     -0.00000
      8       7.0377     -0.00000
      9       7.2211     -0.00000
     10      10.7176      0.00000
     11      10.8002      0.00000
     12      11.4120      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9294      1.00000
      2      -8.5364      1.00000
      3      -6.5655      1.00000
      4      -3.6756      1.00000
      5      -0.4360      1.00000
      6       3.4871     -0.00000
      7       5.7045     -0.00000
      8       7.1504     -0.00000
      9       7.7383     -0.00000
     10       8.1577     -0.00000
     11       8.5545      0.00000
     12       9.5531      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9294      1.00000
      2      -8.5364      1.00000
      3      -6.5655      1.00000
      4      -3.6756      1.00000
      5      -0.4360      1.00000
      6       3.4871     -0.00000
      7       5.7045     -0.00000
      8       7.1504     -0.00000
      9       7.7383     -0.00000
     10       8.1577     -0.00000
     11       8.5545      0.00000
     12       9.5531      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9294      1.00000
      2      -8.5364      1.00000
      3      -6.5655      1.00000
      4      -3.6756      1.00000
      5      -0.4360      1.00000
      6       3.4871     -0.00000
      7       5.7045     -0.00000
      8       7.1504     -0.00000
      9       7.7383     -0.00000
     10       8.1577     -0.00000
     11       8.5545      0.00000
     12       9.5528      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9294      1.00000
      2      -8.5364      1.00000
      3      -6.5655      1.00000
      4      -3.6756      1.00000
      5      -0.4360      1.00000
      6       3.4871     -0.00000
      7       5.7045     -0.00000
      8       7.1504     -0.00000
      9       7.7383     -0.00000
     10       8.1577     -0.00000
     11       8.5545      0.00000
     12       9.5533      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9294      1.00000
      2      -8.5364      1.00000
      3      -6.5655      1.00000
      4      -3.6756      1.00000
      5      -0.4360      1.00000
      6       3.4871     -0.00000
      7       5.7045     -0.00000
      8       7.1504     -0.00000
      9       7.7383     -0.00000
     10       8.1577     -0.00000
     11       8.5545      0.00000
     12       9.5530      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9294      1.00000
      2      -8.5364      1.00000
      3      -6.5655      1.00000
      4      -3.6756      1.00000
      5      -0.4360      1.00000
      6       3.4871     -0.00000
      7       5.7045     -0.00000
      8       7.1504     -0.00000
      9       7.7383     -0.00000
     10       8.1577     -0.00000
     11       8.5545      0.00000
     12       9.5549      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6786      1.00000
      2      -7.2793      1.00000
      3      -5.3027      1.00000
      4      -2.4058      1.00000
      5       0.7720      1.00000
      6       3.6340     -0.00000
      7       4.7490     -0.00000
      8       5.3628     -0.00000
      9       6.7189     -0.00000
     10       7.0881     -0.00000
     11       8.2021      0.00000
     12       8.9566      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6786      1.00000
      2      -7.2793      1.00000
      3      -5.3027      1.00000
      4      -2.4058      1.00000
      5       0.7720      1.00000
      6       3.6340     -0.00000
      7       4.7490     -0.00000
      8       5.3628     -0.00000
      9       6.7189     -0.00000
     10       7.0881     -0.00000
     11       8.2021      0.00000
     12       8.9566      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6786      1.00000
      2      -7.2793      1.00000
      3      -5.3027      1.00000
      4      -2.4058      1.00000
      5       0.7720      1.00000
      6       3.6340     -0.00000
      7       4.7490     -0.00000
      8       5.3628     -0.00000
      9       6.7189     -0.00000
     10       7.0881     -0.00000
     11       8.2021      0.00000
     12       8.9566      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6786      1.00000
      2      -7.2793      1.00000
      3      -5.3027      1.00000
      4      -2.4058      1.00000
      5       0.7720      1.00000
      6       3.6340     -0.00000
      7       4.7490     -0.00000
      8       5.3628     -0.00000
      9       6.7189     -0.00000
     10       7.0881     -0.00000
     11       8.2021      0.00000
     12       8.9566      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6786      1.00000
      2      -7.2793      1.00000
      3      -5.3027      1.00000
      4      -2.4058      1.00000
      5       0.7720      1.00000
      6       3.6340     -0.00000
      7       4.7490     -0.00000
      8       5.3628     -0.00000
      9       6.7189     -0.00000
     10       7.0881     -0.00000
     11       8.2021      0.00000
     12       8.9566      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6786      1.00000
      2      -7.2793      1.00000
      3      -5.3027      1.00000
      4      -2.4058      1.00000
      5       0.7720      1.00000
      6       3.6340     -0.00000
      7       4.7490     -0.00000
      8       5.3628     -0.00000
      9       6.7189     -0.00000
     10       7.0881     -0.00000
     11       8.2021      0.00000
     12       8.9566      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0070      1.00000
      2      -5.5997      1.00000
      3      -3.6239      1.00000
      4      -0.8111      1.00000
      5       0.5138      1.00000
      6       1.9425      1.00000
      7       2.7121      0.46895
      8       3.9528     -0.00000
      9       6.0525     -0.00000
     10       6.6399     -0.00000
     11       7.6194     -0.00000
     12       8.5049      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0070      1.00000
      2      -5.5997      1.00000
      3      -3.6239      1.00000
      4      -0.8111      1.00000
      5       0.5138      1.00000
      6       1.9425      1.00000
      7       2.7121      0.46895
      8       3.9528     -0.00000
      9       6.0525     -0.00000
     10       6.6399     -0.00000
     11       7.6194     -0.00000
     12       8.5064      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0070      1.00000
      2      -5.5997      1.00000
      3      -3.6239      1.00000
      4      -0.8111      1.00000
      5       0.5138      1.00000
      6       1.9425      1.00000
      7       2.7121      0.46895
      8       3.9528     -0.00000
      9       6.0525     -0.00000
     10       6.6399     -0.00000
     11       7.6194     -0.00000
     12       8.5066      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0070      1.00000
      2      -5.5997      1.00000
      3      -3.6239      1.00000
      4      -0.8111      1.00000
      5       0.5138      1.00000
      6       1.9425      1.00000
      7       2.7121      0.46895
      8       3.9528     -0.00000
      9       6.0525     -0.00000
     10       6.6399     -0.00000
     11       7.6194     -0.00000
     12       8.5067      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0070      1.00000
      2      -5.5997      1.00000
      3      -3.6239      1.00000
      4      -0.8111      1.00000
      5       0.5138      1.00000
      6       1.9425      1.00000
      7       2.7121      0.46895
      8       3.9528     -0.00000
      9       6.0525     -0.00000
     10       6.6399     -0.00000
     11       7.6194     -0.00000
     12       8.5065      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0070      1.00000
      2      -5.5997      1.00000
      3      -3.6239      1.00000
      4      -0.8111      1.00000
      5       0.5138      1.00000
      6       1.9425      1.00000
      7       2.7121      0.46895
      8       3.9528     -0.00000
      9       6.0525     -0.00000
     10       6.6399     -0.00000
     11       7.6194     -0.00000
     12       8.5068      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9117      1.00000
      2      -3.5055      1.00000
      3      -2.4090      1.00000
      4      -1.6637      1.00000
      5      -0.9085      1.00000
      6       0.9835      1.00000
      7       1.7362      1.00000
      8       3.9381     -0.00000
      9       4.5184     -0.00000
     10       6.7161     -0.00000
     11       7.1652     -0.00000
     12       8.0629     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9117      1.00000
      2      -3.5055      1.00000
      3      -2.4090      1.00000
      4      -1.6637      1.00000
      5      -0.9085      1.00000
      6       0.9835      1.00000
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      8       3.9381     -0.00000
      9       4.5184     -0.00000
     10       6.7161     -0.00000
     11       7.1652     -0.00000
     12       8.0629     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9117      1.00000
      2      -3.5055      1.00000
      3      -2.4090      1.00000
      4      -1.6637      1.00000
      5      -0.9085      1.00000
      6       0.9835      1.00000
      7       1.7362      1.00000
      8       3.9381     -0.00000
      9       4.5184     -0.00000
     10       6.7161     -0.00000
     11       7.1652     -0.00000
     12       8.0629     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9117      1.00000
      2      -3.5055      1.00000
      3      -2.4090      1.00000
      4      -1.6637      1.00000
      5      -0.9085      1.00000
      6       0.9835      1.00000
      7       1.7362      1.00000
      8       3.9381     -0.00000
      9       4.5184     -0.00000
     10       6.7161     -0.00000
     11       7.1652     -0.00000
     12       8.0629     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9117      1.00000
      2      -3.5055      1.00000
      3      -2.4090      1.00000
      4      -1.6637      1.00000
      5      -0.9085      1.00000
      6       0.9835      1.00000
      7       1.7362      1.00000
      8       3.9381     -0.00000
      9       4.5184     -0.00000
     10       6.7161     -0.00000
     11       7.1652     -0.00000
     12       8.0629     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9117      1.00000
      2      -3.5055      1.00000
      3      -2.4090      1.00000
      4      -1.6637      1.00000
      5      -0.9085      1.00000
      6       0.9835      1.00000
      7       1.7362      1.00000
      8       3.9381     -0.00000
      9       4.5184     -0.00000
     10       6.7161     -0.00000
     11       7.1652     -0.00000
     12       8.0629     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8873      1.00000
      2      -7.4889      1.00000
      3      -5.5131      1.00000
      4      -2.6152      1.00000
      5       0.5838      1.00000
      6       4.2662     -0.00000
      7       5.7173     -0.00000
      8       6.1723     -0.00000
      9       6.8400     -0.00000
     10       7.1995     -0.00000
     11       7.3322     -0.00000
     12       8.7132      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8873      1.00000
      2      -7.4889      1.00000
      3      -5.5131      1.00000
      4      -2.6152      1.00000
      5       0.5838      1.00000
      6       4.2662     -0.00000
      7       5.7173     -0.00000
      8       6.1723     -0.00000
      9       6.8400     -0.00000
     10       7.1995     -0.00000
     11       7.3322     -0.00000
     12       8.7132      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8873      1.00000
      2      -7.4889      1.00000
      3      -5.5131      1.00000
      4      -2.6152      1.00000
      5       0.5838      1.00000
      6       4.2662     -0.00000
      7       5.7173     -0.00000
      8       6.1723     -0.00000
      9       6.8400     -0.00000
     10       7.1995     -0.00000
     11       7.3322     -0.00000
     12       8.7132      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4256      1.00000
      2      -6.0196      1.00000
      3      -4.0413      1.00000
      4      -1.1635      1.00000
      5       1.7918      1.00000
      6       2.7629      0.26407
      7       4.0474     -0.00000
      8       4.7984     -0.00000
      9       5.6886     -0.00000
     10       5.9697     -0.00000
     11       6.6534     -0.00000
     12       7.7813     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4256      1.00000
      2      -6.0196      1.00000
      3      -4.0413      1.00000
      4      -1.1635      1.00000
      5       1.7918      1.00000
      6       2.7629      0.26407
      7       4.0474     -0.00000
      8       4.7984     -0.00000
      9       5.6886     -0.00000
     10       5.9697     -0.00000
     11       6.6534     -0.00000
     12       7.7813     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4256      1.00000
      2      -6.0196      1.00000
      3      -4.0413      1.00000
      4      -1.1635      1.00000
      5       1.7918      1.00000
      6       2.7629      0.26407
      7       4.0474     -0.00000
      8       4.7984     -0.00000
      9       5.6886     -0.00000
     10       5.9697     -0.00000
     11       6.6534     -0.00000
     12       7.7813     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4256      1.00000
      2      -6.0196      1.00000
      3      -4.0413      1.00000
      4      -1.1635      1.00000
      5       1.7918      1.00000
      6       2.7629      0.26407
      7       4.0474     -0.00000
      8       4.7984     -0.00000
      9       5.6886     -0.00000
     10       5.9697     -0.00000
     11       6.6534     -0.00000
     12       7.7813     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4256      1.00000
      2      -6.0196      1.00000
      3      -4.0413      1.00000
      4      -1.1635      1.00000
      5       1.7918      1.00000
      6       2.7629      0.26407
      7       4.0474     -0.00000
      8       4.7984     -0.00000
      9       5.6886     -0.00000
     10       5.9697     -0.00000
     11       6.6534     -0.00000
     12       7.7813     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4256      1.00000
      2      -6.0196      1.00000
      3      -4.0413      1.00000
      4      -1.1635      1.00000
      5       1.7918      1.00000
      6       2.7629      0.26407
      7       4.0474     -0.00000
      8       4.7984     -0.00000
      9       5.6886     -0.00000
     10       5.9697     -0.00000
     11       6.6534     -0.00000
     12       7.7813     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5410      1.00000
      2      -4.1299      1.00000
      3      -2.1756      1.00000
      4      -0.5966      1.00000
      5       0.4142      1.00000
      6       1.3469      1.00000
      7       2.9314     -0.03398
      8       3.7662     -0.00000
      9       4.4660     -0.00000
     10       5.4386     -0.00000
     11       6.2172     -0.00000
     12       7.6392     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5410      1.00000
      2      -4.1299      1.00000
      3      -2.1756      1.00000
      4      -0.5966      1.00000
      5       0.4142      1.00000
      6       1.3469      1.00000
      7       2.9314     -0.03398
      8       3.7662     -0.00000
      9       4.4660     -0.00000
     10       5.4386     -0.00000
     11       6.2172     -0.00000
     12       7.6389     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5410      1.00000
      2      -4.1299      1.00000
      3      -2.1756      1.00000
      4      -0.5966      1.00000
      5       0.4142      1.00000
      6       1.3469      1.00000
      7       2.9314     -0.03398
      8       3.7662     -0.00000
      9       4.4660     -0.00000
     10       5.4386     -0.00000
     11       6.2172     -0.00000
     12       7.6385     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5410      1.00000
      2      -4.1299      1.00000
      3      -2.1756      1.00000
      4      -0.5966      1.00000
      5       0.4142      1.00000
      6       1.3469      1.00000
      7       2.9314     -0.03398
      8       3.7662     -0.00000
      9       4.4660     -0.00000
     10       5.4386     -0.00000
     11       6.2172     -0.00000
     12       7.6385     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5410      1.00000
      2      -4.1299      1.00000
      3      -2.1756      1.00000
      4      -0.5966      1.00000
      5       0.4142      1.00000
      6       1.3469      1.00000
      7       2.9314     -0.03398
      8       3.7662     -0.00000
      9       4.4660     -0.00000
     10       5.4386     -0.00000
     11       6.2172     -0.00000
     12       7.6388     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5410      1.00000
      2      -4.1299      1.00000
      3      -2.1756      1.00000
      4      -0.5966      1.00000
      5       0.4142      1.00000
      6       1.3469      1.00000
      7       2.9314     -0.03398
      8       3.7662     -0.00000
      9       4.4660     -0.00000
     10       5.4386     -0.00000
     11       6.2172     -0.00000
     12       7.6384     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2579      1.00000
      2      -3.2170      1.00000
      3      -1.8820      1.00000
      4      -1.8397      1.00000
      5      -0.2240      1.00000
      6       0.6596      1.00000
      7       2.9036     -0.02450
      8       3.1423     -0.00418
      9       4.3072     -0.00000
     10       5.6319     -0.00000
     11       5.9952     -0.00000
     12       6.4650     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2579      1.00000
      2      -3.2170      1.00000
      3      -1.8820      1.00000
      4      -1.8397      1.00000
      5      -0.2240      1.00000
      6       0.6596      1.00000
      7       2.9036     -0.02450
      8       3.1423     -0.00418
      9       4.3072     -0.00000
     10       5.6319     -0.00000
     11       5.9952     -0.00000
     12       6.4650     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2579      1.00000
      2      -3.2170      1.00000
      3      -1.8820      1.00000
      4      -1.8397      1.00000
      5      -0.2240      1.00000
      6       0.6596      1.00000
      7       2.9036     -0.02450
      8       3.1423     -0.00418
      9       4.3072     -0.00000
     10       5.6319     -0.00000
     11       5.9952     -0.00000
     12       6.4650     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7509      1.00000
      2      -4.3391      1.00000
      3      -2.3741      1.00000
      4       0.3414      1.00000
      5       1.5643      1.00000
      6       1.8570      1.00000
      7       3.0156     -0.02523
      8       3.3045     -0.00009
      9       4.0368     -0.00000
     10       4.7954     -0.00000
     11       5.6257     -0.00000
     12       7.3269     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7509      1.00000
      2      -4.3391      1.00000
      3      -2.3741      1.00000
      4       0.3414      1.00000
      5       1.5643      1.00000
      6       1.8570      1.00000
      7       3.0156     -0.02523
      8       3.3045     -0.00009
      9       4.0368     -0.00000
     10       4.7954     -0.00000
     11       5.6257     -0.00000
     12       7.3269     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7509      1.00000
      2      -4.3391      1.00000
      3      -2.3741      1.00000
      4       0.3414      1.00000
      5       1.5643      1.00000
      6       1.8570      1.00000
      7       3.0156     -0.02523
      8       3.3045     -0.00009
      9       4.0368     -0.00000
     10       4.7954     -0.00000
     11       5.6257     -0.00000
     12       7.3269     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6554      1.00000
      2      -2.2540      1.00000
      3      -1.1645      1.00000
      4      -0.4574      1.00000
      5       0.3114      1.00000
      6       1.2265      1.00000
      7       2.1261      1.00017
      8       2.2986      1.00720
      9       3.5504     -0.00000
     10       4.8088     -0.00000
     11       5.4950     -0.00000
     12       5.7724     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6554      1.00000
      2      -2.2540      1.00000
      3      -1.1645      1.00000
      4      -0.4574      1.00000
      5       0.3114      1.00000
      6       1.2265      1.00000
      7       2.1261      1.00017
      8       2.2986      1.00720
      9       3.5504     -0.00000
     10       4.8088     -0.00000
     11       5.4950     -0.00000
     12       5.7724     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6554      1.00000
      2      -2.2540      1.00000
      3      -1.1645      1.00000
      4      -0.4574      1.00000
      5       0.3114      1.00000
      6       1.2265      1.00000
      7       2.1261      1.00017
      8       2.2986      1.00720
      9       3.5504     -0.00000
     10       4.8088     -0.00000
     11       5.4950     -0.00000
     12       5.7724     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6554      1.00000
      2      -2.2540      1.00000
      3      -1.1645      1.00000
      4      -0.4574      1.00000
      5       0.3114      1.00000
      6       1.2265      1.00000
      7       2.1261      1.00017
      8       2.2986      1.00720
      9       3.5504     -0.00000
     10       4.8088     -0.00000
     11       5.4950     -0.00000
     12       5.7724     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6554      1.00000
      2      -2.2540      1.00000
      3      -1.1645      1.00000
      4      -0.4574      1.00000
      5       0.3114      1.00000
      6       1.2265      1.00000
      7       2.1261      1.00017
      8       2.2986      1.00720
      9       3.5504     -0.00000
     10       4.8088     -0.00000
     11       5.4950     -0.00000
     12       5.7724     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6554      1.00000
      2      -2.2540      1.00000
      3      -1.1645      1.00000
      4      -0.4574      1.00000
      5       0.3114      1.00000
      6       1.2265      1.00000
      7       2.1261      1.00017
      8       2.2986      1.00720
      9       3.5504     -0.00000
     10       4.8088     -0.00000
     11       5.4950     -0.00000
     12       5.7724     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4179      1.00000
      2      -1.3420      1.00000
      3      -1.3413      1.00000
      4      -0.0667      1.00000
      5      -0.0536      1.00000
      6      -0.0175      1.00000
      7       1.6602      1.00000
      8       1.6635      1.00000
      9       3.1403     -0.00432
     10       4.9245     -0.00000
     11       5.3039     -0.00000
     12       5.3089     -0.00000
 Fermi energy:         2.7043319961

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3865      1.00000
      2     -10.0000      1.00000
      3      -8.0372      1.00000
      4      -5.1720      1.00000
      5      -1.8949      1.00000
      6       2.1348      1.00021
      7       4.5226     -0.00000
      8       6.5268     -0.00000
      9       6.7264     -0.00000
     10      10.8529      0.00000
     11      10.8707      0.00000
     12      15.5041      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1784      1.00000
      2      -9.7911      1.00000
      3      -7.8270      1.00000
      4      -4.9575      1.00000
      5      -1.6851      1.00000
      6       2.3403      1.01342
      7       4.7000     -0.00000
      8       6.6997     -0.00000
      9       6.8953     -0.00000
     10      10.9771      0.00000
     11      11.0098      0.00000
     12      12.6007      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1784      1.00000
      2      -9.7911      1.00000
      3      -7.8270      1.00000
      4      -4.9575      1.00000
      5      -1.6851      1.00000
      6       2.3403      1.01342
      7       4.7000     -0.00000
      8       6.6997     -0.00000
      9       6.8953     -0.00000
     10      10.9771      0.00000
     11      11.0098      0.00000
     12      12.6007      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1784      1.00000
      2      -9.7911      1.00000
      3      -7.8270      1.00000
      4      -4.9575      1.00000
      5      -1.6851      1.00000
      6       2.3403      1.01342
      7       4.7000     -0.00000
      8       6.6997     -0.00000
      9       6.8953     -0.00000
     10      10.9771      0.00000
     11      11.0098      0.00000
     12      12.6007      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5540      1.00000
      2      -9.1640      1.00000
      3      -7.1964      1.00000
      4      -4.3156      1.00000
      5      -1.0583      1.00000
      6       2.9322     -0.03400
      7       5.2206     -0.00000
      8       7.1866     -0.00000
      9       7.3664     -0.00000
     10       9.0915      0.00000
     11      10.0796      0.00000
     12      11.4835      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5540      1.00000
      2      -9.1640      1.00000
      3      -7.1964      1.00000
      4      -4.3156      1.00000
      5      -1.0583      1.00000
      6       2.9322     -0.03400
      7       5.2206     -0.00000
      8       7.1866     -0.00000
      9       7.3664     -0.00000
     10       9.0915      0.00000
     11      10.0796      0.00000
     12      11.4835      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5540      1.00000
      2      -9.1640      1.00000
      3      -7.1964      1.00000
      4      -4.3156      1.00000
      5      -1.0583      1.00000
      6       2.9322     -0.03400
      7       5.2206     -0.00000
      8       7.1866     -0.00000
      9       7.3664     -0.00000
     10       9.0915      0.00000
     11      10.0796      0.00000
     12      11.4835      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5127      1.00000
      2      -8.1177      1.00000
      3      -6.1446      1.00000
      4      -3.2506      1.00000
      5      -0.0268      1.00000
      6       3.7842     -0.00000
      7       5.3822     -0.00000
      8       6.2463     -0.00000
      9       6.7538     -0.00000
     10       8.0979     -0.00000
     11       8.2404      0.00000
     12       8.6204      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5127      1.00000
      2      -8.1177      1.00000
      3      -6.1446      1.00000
      4      -3.2506      1.00000
      5      -0.0268      1.00000
      6       3.7842     -0.00000
      7       5.3822     -0.00000
      8       6.2463     -0.00000
      9       6.7538     -0.00000
     10       8.0979     -0.00000
     11       8.2404      0.00000
     12       8.6204      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5127      1.00000
      2      -8.1177      1.00000
      3      -6.1446      1.00000
      4      -3.2506      1.00000
      5      -0.0268      1.00000
      6       3.7842     -0.00000
      7       5.3822     -0.00000
      8       6.2463     -0.00000
      9       6.7538     -0.00000
     10       8.0979     -0.00000
     11       8.2404      0.00000
     12       8.6204      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0523      1.00000
      2      -6.6499      1.00000
      3      -4.6720      1.00000
      4      -1.7854      1.00000
      5       1.2087      1.00000
      6       2.1751      1.00059
      7       3.4769     -0.00000
      8       5.2329     -0.00000
      9       5.4236     -0.00000
     10       7.3827     -0.00000
     11       7.8988     -0.00000
     12       9.8566      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0523      1.00000
      2      -6.6499      1.00000
      3      -4.6720      1.00000
      4      -1.7854      1.00000
      5       1.2087      1.00000
      6       2.1751      1.00059
      7       3.4769     -0.00000
      8       5.2329     -0.00000
      9       5.4236     -0.00000
     10       7.3827     -0.00000
     11       7.8988     -0.00000
     12      10.1688      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0523      1.00000
      2      -6.6499      1.00000
      3      -4.6720      1.00000
      4      -1.7854      1.00000
      5       1.2087      1.00000
      6       2.1751      1.00059
      7       3.4769     -0.00000
      8       5.2329     -0.00000
      9       5.4236     -0.00000
     10       7.3827     -0.00000
     11       7.8988     -0.00000
     12       9.7777      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1692      1.00000
      2      -4.7602      1.00000
      3      -2.7990      1.00000
      4      -1.2119      1.00000
      5      -0.1856      1.00000
      6       0.7495      1.00000
      7       2.3827      1.02257
      8       3.3918     -0.00001
      9       5.1106     -0.00000
     10       6.9265     -0.00000
     11       7.8954     -0.00000
     12       9.8111      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1692      1.00000
      2      -4.7602      1.00000
      3      -2.7990      1.00000
      4      -1.2119      1.00000
      5      -0.1856      1.00000
      6       0.7495      1.00000
      7       2.3827      1.02257
      8       3.3918     -0.00001
      9       5.1106     -0.00000
     10       6.9265     -0.00000
     11       7.8954     -0.00000
     12       9.3983      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1692      1.00000
      2      -4.7602      1.00000
      3      -2.7990      1.00000
      4      -1.2119      1.00000
      5      -0.1856      1.00000
      6       0.7495      1.00000
      7       2.3827      1.02257
      8       3.3918     -0.00001
      9       5.1106     -0.00000
     10       6.9265     -0.00000
     11       7.8954     -0.00000
     12       9.6683      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8823      1.00000
      2      -3.8472      1.00000
      3      -2.5143      1.00000
      4      -2.4539      1.00000
      5      -0.8238      1.00000
      6       0.0384      1.00000
      7       2.4127      1.02939
      8       2.7827      0.19763
      9       5.2747     -0.00000
     10       5.7222     -0.00000
     11       8.5291      0.00000
     12       9.0680      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8823      1.00000
      2      -3.8472      1.00000
      3      -2.5143      1.00000
      4      -2.4539      1.00000
      5      -0.8238      1.00000
      6       0.0384      1.00000
      7       2.4127      1.02939
      8       2.7827      0.19764
      9       5.2747     -0.00000
     10       5.7222     -0.00000
     11       8.5291      0.00000
     12       9.0694      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8823      1.00000
      2      -3.8472      1.00000
      3      -2.5143      1.00000
      4      -2.4539      1.00000
      5      -0.8238      1.00000
      6       0.0384      1.00000
      7       2.4127      1.02939
      8       2.7827      0.19763
      9       5.2747     -0.00000
     10       5.7222     -0.00000
     11       8.5291      0.00000
     12       9.0667      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7622      1.00000
      2      -9.3731      1.00000
      3      -7.4067      1.00000
      4      -4.5293      1.00000
      5      -1.2667      1.00000
      6       2.7392      0.35981
      7       5.0500     -0.00000
      8       7.0377     -0.00000
      9       7.2211     -0.00000
     10      10.7176      0.00000
     11      10.8002      0.00000
     12      11.4117      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7622      1.00000
      2      -9.3731      1.00000
      3      -7.4067      1.00000
      4      -4.5293      1.00000
      5      -1.2667      1.00000
      6       2.7392      0.35981
      7       5.0500     -0.00000
      8       7.0377     -0.00000
      9       7.2211     -0.00000
     10      10.7176      0.00000
     11      10.8002      0.00000
     12      11.4118      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7622      1.00000
      2      -9.3731      1.00000
      3      -7.4067      1.00000
      4      -4.5293      1.00000
      5      -1.2667      1.00000
      6       2.7392      0.35981
      7       5.0500     -0.00000
      8       7.0377     -0.00000
      9       7.2211     -0.00000
     10      10.7176      0.00000
     11      10.8002      0.00000
     12      11.4134      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9294      1.00000
      2      -8.5364      1.00000
      3      -6.5655      1.00000
      4      -3.6756      1.00000
      5      -0.4360      1.00000
      6       3.4871     -0.00000
      7       5.7045     -0.00000
      8       7.1504     -0.00000
      9       7.7383     -0.00000
     10       8.1577     -0.00000
     11       8.5545      0.00000
     12       9.5527      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9294      1.00000
      2      -8.5364      1.00000
      3      -6.5655      1.00000
      4      -3.6756      1.00000
      5      -0.4360      1.00000
      6       3.4871     -0.00000
      7       5.7045     -0.00000
      8       7.1504     -0.00000
      9       7.7383     -0.00000
     10       8.1577     -0.00000
     11       8.5545      0.00000
     12       9.5527      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9294      1.00000
      2      -8.5364      1.00000
      3      -6.5655      1.00000
      4      -3.6756      1.00000
      5      -0.4360      1.00000
      6       3.4871     -0.00000
      7       5.7045     -0.00000
      8       7.1504     -0.00000
      9       7.7383     -0.00000
     10       8.1577     -0.00000
     11       8.5545      0.00000
     12       9.5527      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9294      1.00000
      2      -8.5364      1.00000
      3      -6.5655      1.00000
      4      -3.6756      1.00000
      5      -0.4360      1.00000
      6       3.4871     -0.00000
      7       5.7045     -0.00000
      8       7.1504     -0.00000
      9       7.7383     -0.00000
     10       8.1577     -0.00000
     11       8.5545      0.00000
     12       9.5527      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9294      1.00000
      2      -8.5364      1.00000
      3      -6.5655      1.00000
      4      -3.6756      1.00000
      5      -0.4360      1.00000
      6       3.4871     -0.00000
      7       5.7045     -0.00000
      8       7.1504     -0.00000
      9       7.7383     -0.00000
     10       8.1577     -0.00000
     11       8.5545      0.00000
     12       9.5527      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9294      1.00000
      2      -8.5364      1.00000
      3      -6.5655      1.00000
      4      -3.6756      1.00000
      5      -0.4360      1.00000
      6       3.4871     -0.00000
      7       5.7045     -0.00000
      8       7.1504     -0.00000
      9       7.7383     -0.00000
     10       8.1577     -0.00000
     11       8.5545      0.00000
     12       9.5527      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6786      1.00000
      2      -7.2793      1.00000
      3      -5.3027      1.00000
      4      -2.4058      1.00000
      5       0.7720      1.00000
      6       3.6340     -0.00000
      7       4.7490     -0.00000
      8       5.3628     -0.00000
      9       6.7189     -0.00000
     10       7.0881     -0.00000
     11       8.2021      0.00000
     12       8.9541      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6786      1.00000
      2      -7.2793      1.00000
      3      -5.3027      1.00000
      4      -2.4058      1.00000
      5       0.7720      1.00000
      6       3.6340     -0.00000
      7       4.7490     -0.00000
      8       5.3628     -0.00000
      9       6.7189     -0.00000
     10       7.0881     -0.00000
     11       8.2021      0.00000
     12       8.9541      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6786      1.00000
      2      -7.2793      1.00000
      3      -5.3027      1.00000
      4      -2.4058      1.00000
      5       0.7720      1.00000
      6       3.6340     -0.00000
      7       4.7490     -0.00000
      8       5.3628     -0.00000
      9       6.7189     -0.00000
     10       7.0881     -0.00000
     11       8.2021      0.00000
     12       8.9541      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6786      1.00000
      2      -7.2793      1.00000
      3      -5.3027      1.00000
      4      -2.4058      1.00000
      5       0.7720      1.00000
      6       3.6340     -0.00000
      7       4.7490     -0.00000
      8       5.3628     -0.00000
      9       6.7189     -0.00000
     10       7.0881     -0.00000
     11       8.2021      0.00000
     12       8.9541      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6786      1.00000
      2      -7.2793      1.00000
      3      -5.3027      1.00000
      4      -2.4058      1.00000
      5       0.7720      1.00000
      6       3.6340     -0.00000
      7       4.7490     -0.00000
      8       5.3628     -0.00000
      9       6.7189     -0.00000
     10       7.0881     -0.00000
     11       8.2021      0.00000
     12       8.9541      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6786      1.00000
      2      -7.2793      1.00000
      3      -5.3027      1.00000
      4      -2.4058      1.00000
      5       0.7720      1.00000
      6       3.6340     -0.00000
      7       4.7490     -0.00000
      8       5.3628     -0.00000
      9       6.7189     -0.00000
     10       7.0881     -0.00000
     11       8.2021      0.00000
     12       8.9541      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0070      1.00000
      2      -5.5997      1.00000
      3      -3.6239      1.00000
      4      -0.8111      1.00000
      5       0.5138      1.00000
      6       1.9425      1.00000
      7       2.7121      0.46898
      8       3.9528     -0.00000
      9       6.0525     -0.00000
     10       6.6399     -0.00000
     11       7.6194     -0.00000
     12       8.3561      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0070      1.00000
      2      -5.5997      1.00000
      3      -3.6239      1.00000
      4      -0.8111      1.00000
      5       0.5138      1.00000
      6       1.9425      1.00000
      7       2.7121      0.46898
      8       3.9528     -0.00000
      9       6.0525     -0.00000
     10       6.6399     -0.00000
     11       7.6194     -0.00000
     12       8.3561      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0070      1.00000
      2      -5.5997      1.00000
      3      -3.6239      1.00000
      4      -0.8111      1.00000
      5       0.5138      1.00000
      6       1.9425      1.00000
      7       2.7121      0.46898
      8       3.9528     -0.00000
      9       6.0525     -0.00000
     10       6.6399     -0.00000
     11       7.6194     -0.00000
     12       8.3562      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0070      1.00000
      2      -5.5997      1.00000
      3      -3.6239      1.00000
      4      -0.8111      1.00000
      5       0.5138      1.00000
      6       1.9425      1.00000
      7       2.7121      0.46898
      8       3.9528     -0.00000
      9       6.0525     -0.00000
     10       6.6399     -0.00000
     11       7.6194     -0.00000
     12       8.3575      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0070      1.00000
      2      -5.5997      1.00000
      3      -3.6239      1.00000
      4      -0.8111      1.00000
      5       0.5138      1.00000
      6       1.9425      1.00000
      7       2.7121      0.46898
      8       3.9528     -0.00000
      9       6.0525     -0.00000
     10       6.6399     -0.00000
     11       7.6194     -0.00000
     12       8.3572      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0070      1.00000
      2      -5.5997      1.00000
      3      -3.6239      1.00000
      4      -0.8111      1.00000
      5       0.5138      1.00000
      6       1.9425      1.00000
      7       2.7121      0.46898
      8       3.9528     -0.00000
      9       6.0525     -0.00000
     10       6.6399     -0.00000
     11       7.6194     -0.00000
     12       8.3562      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9117      1.00000
      2      -3.5055      1.00000
      3      -2.4090      1.00000
      4      -1.6637      1.00000
      5      -0.9085      1.00000
      6       0.9835      1.00000
      7       1.7362      1.00000
      8       3.9381     -0.00000
      9       4.5184     -0.00000
     10       6.7161     -0.00000
     11       7.1652     -0.00000
     12       8.0629     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9117      1.00000
      2      -3.5055      1.00000
      3      -2.4090      1.00000
      4      -1.6637      1.00000
      5      -0.9085      1.00000
      6       0.9835      1.00000
      7       1.7362      1.00000
      8       3.9381     -0.00000
      9       4.5184     -0.00000
     10       6.7161     -0.00000
     11       7.1652     -0.00000
     12       8.0629     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9117      1.00000
      2      -3.5055      1.00000
      3      -2.4090      1.00000
      4      -1.6637      1.00000
      5      -0.9085      1.00000
      6       0.9835      1.00000
      7       1.7362      1.00000
      8       3.9381     -0.00000
      9       4.5184     -0.00000
     10       6.7161     -0.00000
     11       7.1652     -0.00000
     12       8.0629     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9117      1.00000
      2      -3.5055      1.00000
      3      -2.4090      1.00000
      4      -1.6637      1.00000
      5      -0.9085      1.00000
      6       0.9835      1.00000
      7       1.7362      1.00000
      8       3.9381     -0.00000
      9       4.5184     -0.00000
     10       6.7161     -0.00000
     11       7.1652     -0.00000
     12       8.0629     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9117      1.00000
      2      -3.5055      1.00000
      3      -2.4090      1.00000
      4      -1.6637      1.00000
      5      -0.9085      1.00000
      6       0.9835      1.00000
      7       1.7362      1.00000
      8       3.9381     -0.00000
      9       4.5184     -0.00000
     10       6.7161     -0.00000
     11       7.1652     -0.00000
     12       8.0629     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9117      1.00000
      2      -3.5055      1.00000
      3      -2.4090      1.00000
      4      -1.6637      1.00000
      5      -0.9085      1.00000
      6       0.9835      1.00000
      7       1.7362      1.00000
      8       3.9381     -0.00000
      9       4.5184     -0.00000
     10       6.7161     -0.00000
     11       7.1652     -0.00000
     12       8.0629     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8873      1.00000
      2      -7.4889      1.00000
      3      -5.5131      1.00000
      4      -2.6152      1.00000
      5       0.5838      1.00000
      6       4.2662     -0.00000
      7       5.7173     -0.00000
      8       6.1723     -0.00000
      9       6.8400     -0.00000
     10       7.1995     -0.00000
     11       7.3322     -0.00000
     12       8.7132      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8873      1.00000
      2      -7.4889      1.00000
      3      -5.5131      1.00000
      4      -2.6152      1.00000
      5       0.5838      1.00000
      6       4.2662     -0.00000
      7       5.7173     -0.00000
      8       6.1723     -0.00000
      9       6.8400     -0.00000
     10       7.1995     -0.00000
     11       7.3322     -0.00000
     12       8.7132      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8873      1.00000
      2      -7.4889      1.00000
      3      -5.5131      1.00000
      4      -2.6152      1.00000
      5       0.5838      1.00000
      6       4.2662     -0.00000
      7       5.7173     -0.00000
      8       6.1723     -0.00000
      9       6.8400     -0.00000
     10       7.1995     -0.00000
     11       7.3322     -0.00000
     12       8.7132      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4256      1.00000
      2      -6.0196      1.00000
      3      -4.0413      1.00000
      4      -1.1635      1.00000
      5       1.7918      1.00000
      6       2.7629      0.26409
      7       4.0474     -0.00000
      8       4.7984     -0.00000
      9       5.6886     -0.00000
     10       5.9697     -0.00000
     11       6.6534     -0.00000
     12       7.7813     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4256      1.00000
      2      -6.0196      1.00000
      3      -4.0413      1.00000
      4      -1.1635      1.00000
      5       1.7918      1.00000
      6       2.7629      0.26409
      7       4.0474     -0.00000
      8       4.7984     -0.00000
      9       5.6886     -0.00000
     10       5.9697     -0.00000
     11       6.6534     -0.00000
     12       7.7813     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4256      1.00000
      2      -6.0196      1.00000
      3      -4.0413      1.00000
      4      -1.1635      1.00000
      5       1.7918      1.00000
      6       2.7629      0.26408
      7       4.0474     -0.00000
      8       4.7984     -0.00000
      9       5.6886     -0.00000
     10       5.9697     -0.00000
     11       6.6534     -0.00000
     12       7.7813     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4256      1.00000
      2      -6.0196      1.00000
      3      -4.0413      1.00000
      4      -1.1635      1.00000
      5       1.7918      1.00000
      6       2.7629      0.26409
      7       4.0474     -0.00000
      8       4.7984     -0.00000
      9       5.6886     -0.00000
     10       5.9697     -0.00000
     11       6.6534     -0.00000
     12       7.7813     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4256      1.00000
      2      -6.0196      1.00000
      3      -4.0413      1.00000
      4      -1.1635      1.00000
      5       1.7918      1.00000
      6       2.7629      0.26409
      7       4.0474     -0.00000
      8       4.7984     -0.00000
      9       5.6886     -0.00000
     10       5.9697     -0.00000
     11       6.6534     -0.00000
     12       7.7813     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4256      1.00000
      2      -6.0196      1.00000
      3      -4.0413      1.00000
      4      -1.1635      1.00000
      5       1.7918      1.00000
      6       2.7629      0.26409
      7       4.0474     -0.00000
      8       4.7984     -0.00000
      9       5.6886     -0.00000
     10       5.9697     -0.00000
     11       6.6534     -0.00000
     12       7.7813     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5410      1.00000
      2      -4.1299      1.00000
      3      -2.1756      1.00000
      4      -0.5966      1.00000
      5       0.4142      1.00000
      6       1.3469      1.00000
      7       2.9314     -0.03398
      8       3.7662     -0.00000
      9       4.4660     -0.00000
     10       5.4386     -0.00000
     11       6.2172     -0.00000
     12       7.6395     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5410      1.00000
      2      -4.1299      1.00000
      3      -2.1756      1.00000
      4      -0.5966      1.00000
      5       0.4142      1.00000
      6       1.3469      1.00000
      7       2.9314     -0.03398
      8       3.7662     -0.00000
      9       4.4660     -0.00000
     10       5.4386     -0.00000
     11       6.2172     -0.00000
     12       7.6396     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5410      1.00000
      2      -4.1299      1.00000
      3      -2.1756      1.00000
      4      -0.5966      1.00000
      5       0.4142      1.00000
      6       1.3469      1.00000
      7       2.9314     -0.03398
      8       3.7662     -0.00000
      9       4.4660     -0.00000
     10       5.4386     -0.00000
     11       6.2172     -0.00000
     12       7.6399     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5410      1.00000
      2      -4.1299      1.00000
      3      -2.1756      1.00000
      4      -0.5966      1.00000
      5       0.4142      1.00000
      6       1.3469      1.00000
      7       2.9314     -0.03398
      8       3.7662     -0.00000
      9       4.4660     -0.00000
     10       5.4386     -0.00000
     11       6.2172     -0.00000
     12       7.6399     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5410      1.00000
      2      -4.1299      1.00000
      3      -2.1756      1.00000
      4      -0.5966      1.00000
      5       0.4142      1.00000
      6       1.3469      1.00000
      7       2.9314     -0.03398
      8       3.7662     -0.00000
      9       4.4660     -0.00000
     10       5.4386     -0.00000
     11       6.2172     -0.00000
     12       7.6401     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5410      1.00000
      2      -4.1299      1.00000
      3      -2.1756      1.00000
      4      -0.5966      1.00000
      5       0.4142      1.00000
      6       1.3469      1.00000
      7       2.9314     -0.03398
      8       3.7662     -0.00000
      9       4.4660     -0.00000
     10       5.4386     -0.00000
     11       6.2172     -0.00000
     12       7.6397     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2580      1.00000
      2      -3.2170      1.00000
      3      -1.8820      1.00000
      4      -1.8397      1.00000
      5      -0.2240      1.00000
      6       0.6596      1.00000
      7       2.9036     -0.02450
      8       3.1423     -0.00418
      9       4.3072     -0.00000
     10       5.6319     -0.00000
     11       5.9952     -0.00000
     12       6.4650     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2580      1.00000
      2      -3.2170      1.00000
      3      -1.8820      1.00000
      4      -1.8397      1.00000
      5      -0.2240      1.00000
      6       0.6596      1.00000
      7       2.9036     -0.02450
      8       3.1423     -0.00418
      9       4.3072     -0.00000
     10       5.6319     -0.00000
     11       5.9952     -0.00000
     12       6.4650     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2580      1.00000
      2      -3.2170      1.00000
      3      -1.8820      1.00000
      4      -1.8397      1.00000
      5      -0.2240      1.00000
      6       0.6596      1.00000
      7       2.9036     -0.02450
      8       3.1423     -0.00418
      9       4.3072     -0.00000
     10       5.6319     -0.00000
     11       5.9952     -0.00000
     12       6.4650     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7509      1.00000
      2      -4.3391      1.00000
      3      -2.3741      1.00000
      4       0.3414      1.00000
      5       1.5643      1.00000
      6       1.8570      1.00000
      7       3.0156     -0.02523
      8       3.3045     -0.00009
      9       4.0368     -0.00000
     10       4.7954     -0.00000
     11       5.6257     -0.00000
     12       7.3269     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7509      1.00000
      2      -4.3391      1.00000
      3      -2.3741      1.00000
      4       0.3414      1.00000
      5       1.5643      1.00000
      6       1.8570      1.00000
      7       3.0156     -0.02523
      8       3.3045     -0.00009
      9       4.0368     -0.00000
     10       4.7954     -0.00000
     11       5.6257     -0.00000
     12       7.3269     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7509      1.00000
      2      -4.3391      1.00000
      3      -2.3741      1.00000
      4       0.3414      1.00000
      5       1.5643      1.00000
      6       1.8570      1.00000
      7       3.0156     -0.02523
      8       3.3045     -0.00009
      9       4.0368     -0.00000
     10       4.7954     -0.00000
     11       5.6257     -0.00000
     12       7.3269     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6554      1.00000
      2      -2.2540      1.00000
      3      -1.1645      1.00000
      4      -0.4574      1.00000
      5       0.3114      1.00000
      6       1.2265      1.00000
      7       2.1261      1.00017
      8       2.2986      1.00720
      9       3.5504     -0.00000
     10       4.8088     -0.00000
     11       5.4950     -0.00000
     12       5.7724     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6554      1.00000
      2      -2.2540      1.00000
      3      -1.1645      1.00000
      4      -0.4574      1.00000
      5       0.3114      1.00000
      6       1.2265      1.00000
      7       2.1261      1.00017
      8       2.2986      1.00720
      9       3.5504     -0.00000
     10       4.8088     -0.00000
     11       5.4950     -0.00000
     12       5.7724     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6554      1.00000
      2      -2.2540      1.00000
      3      -1.1645      1.00000
      4      -0.4574      1.00000
      5       0.3114      1.00000
      6       1.2265      1.00000
      7       2.1261      1.00017
      8       2.2986      1.00720
      9       3.5504     -0.00000
     10       4.8088     -0.00000
     11       5.4950     -0.00000
     12       5.7724     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6554      1.00000
      2      -2.2540      1.00000
      3      -1.1645      1.00000
      4      -0.4574      1.00000
      5       0.3114      1.00000
      6       1.2265      1.00000
      7       2.1261      1.00017
      8       2.2986      1.00720
      9       3.5504     -0.00000
     10       4.8088     -0.00000
     11       5.4950     -0.00000
     12       5.7724     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6554      1.00000
      2      -2.2540      1.00000
      3      -1.1645      1.00000
      4      -0.4574      1.00000
      5       0.3114      1.00000
      6       1.2265      1.00000
      7       2.1261      1.00017
      8       2.2986      1.00720
      9       3.5504     -0.00000
     10       4.8088     -0.00000
     11       5.4950     -0.00000
     12       5.7724     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6554      1.00000
      2      -2.2540      1.00000
      3      -1.1645      1.00000
      4      -0.4574      1.00000
      5       0.3114      1.00000
      6       1.2265      1.00000
      7       2.1261      1.00017
      8       2.2986      1.00720
      9       3.5504     -0.00000
     10       4.8088     -0.00000
     11       5.4950     -0.00000
     12       5.7724     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4179      1.00000
      2      -1.3420      1.00000
      3      -1.3413      1.00000
      4      -0.0667      1.00000
      5      -0.0536      1.00000
      6      -0.0175      1.00000
      7       1.6602      1.00000
      8       1.6635      1.00000
      9       3.1403     -0.00432
     10       4.9245     -0.00000
     11       5.3039     -0.00000
     12       5.3089     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.085  13.802   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.802  23.556   0.000  -0.004   0.000   0.000  -0.011   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.011  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.085  13.802   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.802  23.556   0.000  -0.004   0.000   0.000  -0.011   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.011  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
116.115 -62.018  -0.000  -0.187   0.000  -0.000  -0.007   0.000
-62.018  33.125   0.000   0.091  -0.000   0.000   0.005  -0.000
 -0.000   0.000   2.109   0.000  -0.000  -0.327  -0.000   0.000
 -0.187   0.091   0.000   1.652   0.000  -0.000  -0.254  -0.000
  0.000  -0.000  -0.000   0.000   2.109   0.000  -0.000  -0.327
 -0.000   0.000  -0.327  -0.000   0.000   0.051   0.000  -0.000
 -0.007   0.005  -0.000  -0.254  -0.000   0.000   0.039   0.000
  0.000  -0.000   0.000  -0.000  -0.327  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0014: real time      0.0015
    FORHF :  cpu time    263.5127: real time    265.3764
    FORNL :  cpu time      0.3730: real time      0.3781
    FORCOR:  cpu time      1.8829: real time      1.8938
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.107E-05 -.926E-06 0.156E+03   0.430E-13 0.289E-13 -.155E+03   -.121E-05 0.959E-06 -.108E+01
   0.162E-05 -.334E-05 0.536E+02   -.148E-12 -.898E-13 -.533E+02   -.126E-05 0.375E-05 -.213E+00
   0.314E-06 -.356E-05 -.533E+02   0.158E-12 0.941E-13 0.531E+02   0.406E-06 0.392E-05 0.187E+00
   0.228E-05 0.917E-06 -.157E+03   -.522E-13 -.284E-13 0.156E+03   -.230E-05 -.840E-06 0.114E+01
 -----------------------------------------------------------------------------------------------
   0.518E-05 -.750E-05 -.178E-01   0.721E-15 0.484E-14 0.000E+00   -.436E-05 0.779E-05 0.402E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000      0.034924
      1.42873      0.82488      2.35377        -0.000001     -0.000000     -0.008797
      2.85746      1.64976      4.63278         0.000000      0.000000     -0.012337
      0.00000      0.00000      6.97740        -0.000000     -0.000000     -0.013790
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000001      0.025292


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.94467812 eV

  energy  without entropy=      -10.94076674  energy(sigma->0) =      -10.94337433
 
 d Force = 0.6773444E-04[ 0.681E-04, 0.674E-04]  d Energy = 0.8186296E-04-0.141E-04
 d Force =-0.4356451E+00[-0.436E+00,-0.436E+00]  d Ewald  =-0.4356451E+00 0.105E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.8662: real time      1.8772


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.202E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.4512
 eigenvalue spectrum of G is  0.4512


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0054: real time      0.0813
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0488: real time      0.0490
    POTLOK:  cpu time      1.8648: real time      1.8761
    EDDIAG:  cpu time    320.9821: real time    323.6596
    CHARGE:  cpu time      0.2007: real time      0.2024
 writing wavefunctions
     LOOP+:  cpu time   3172.1451: real time   3199.0723


--------------------------------------- Iteration     15(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6458: real time      0.6516
    SETDIJ:  cpu time      1.2295: real time      1.2353
    TRIAL :  cpu time    320.4909: real time    323.1199
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2015: real time      0.2032
    --------------------------------------------
      LOOP:  cpu time    322.5780: real time    325.2210

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1246641E-04  (-0.2624845E-04)
 number of electron      12.0000000 magnetization      -0.0000028
 augmentation part       -0.0009779 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       284.07450889
  -Hartree energ DENC   =      -515.50240925
  -exchange      EXHF   =        26.53969460
  -V(xc)+E(xc)   XCENC  =       -66.87567112
  PAW double counting   =     81273.85826909   -81193.09511678
  entropy T*S    EENTRO =        -0.00389898
  eigenvalues    EBANDS =       -34.84946630
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94465636 eV

  energy without entropy =      -10.94075737  energy(sigma->0) =      -10.94335669
  exchange ACFDT corr.  =        -0.00497270  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6493
    SETDIJ:  cpu time      1.2250: real time      1.2303
    TRIAL :  cpu time    320.6968: real time    323.3233
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2011: real time      0.2029
    --------------------------------------------
      LOOP:  cpu time    322.7702: real time    325.4095

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2215611E-04  (-0.2304098E-04)
 number of electron      12.0000000 magnetization      -0.0000028
 augmentation part       -0.0009774 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       284.07450889
  -Hartree energ DENC   =      -515.55374474
  -exchange      EXHF   =        26.54009256
  -V(xc)+E(xc)   XCENC  =       -66.87553680
  PAW double counting   =     81273.83741313   -81193.07427737
  entropy T*S    EENTRO =        -0.00389882
  eigenvalues    EBANDS =       -34.79866836
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94467851 eV

  energy without entropy =      -10.94077969  energy(sigma->0) =      -10.94337890
  exchange ACFDT corr.  =        -0.00497546  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6441: real time      0.6497
    SETDIJ:  cpu time      1.2312: real time      1.2368
    TRIAL :  cpu time    320.6135: real time    323.2159
    CORREC:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.2013: real time      0.2030
    --------------------------------------------
      LOOP:  cpu time    322.6938: real time    325.3092

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1936262E-04  (-0.1663678E-04)
 number of electron      12.0000000 magnetization      -0.0000028
 augmentation part       -0.0009764 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       284.07450889
  -Hartree energ DENC   =      -515.58973490
  -exchange      EXHF   =        26.54042385
  -V(xc)+E(xc)   XCENC  =       -66.87542447
  PAW double counting   =     81273.53983813   -81192.77670784
  entropy T*S    EENTRO =        -0.00389801
  eigenvalues    EBANDS =       -34.76313587
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94469787 eV

  energy without entropy =      -10.94079987  energy(sigma->0) =      -10.94339854
  exchange ACFDT corr.  =        -0.00497620  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6441: real time      0.6498
    SETDIJ:  cpu time      1.2322: real time      1.2372
    TRIAL :  cpu time    320.0777: real time    322.6718
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2011: real time      0.2028
    --------------------------------------------
      LOOP:  cpu time    322.1590: real time    324.7655

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1446388E-04  (-0.1167153E-04)
 number of electron      12.0000000 magnetization      -0.0000027
 augmentation part       -0.0009751 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       284.07450889
  -Hartree energ DENC   =      -515.59077318
  -exchange      EXHF   =        26.54052605
  -V(xc)+E(xc)   XCENC  =       -66.87538986
  PAW double counting   =     81272.82880912   -81192.06564514
  entropy T*S    EENTRO =        -0.00389692
  eigenvalues    EBANDS =       -34.76228336
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94471234 eV

  energy without entropy =      -10.94081542  energy(sigma->0) =      -10.94341336
  exchange ACFDT corr.  =        -0.00497385  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6445: real time      0.6502
    SETDIJ:  cpu time      1.2341: real time      1.2394
    TRIAL :  cpu time    320.6680: real time    323.2671
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2015: real time      0.2032
    --------------------------------------------
      LOOP:  cpu time    322.7516: real time    325.3636

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1001626E-04  (-0.7587603E-05)
 number of electron      12.0000000 magnetization      -0.0000026
 augmentation part       -0.0009739 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       284.07450889
  -Hartree energ DENC   =      -515.57541949
  -exchange      EXHF   =        26.54048551
  -V(xc)+E(xc)   XCENC  =       -66.87540421
  PAW double counting   =     81272.25019379   -81191.48698827
  entropy T*S    EENTRO =        -0.00389596
  eigenvalues    EBANDS =       -34.77763481
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94472235 eV

  energy without entropy =      -10.94082639  energy(sigma->0) =      -10.94342370
  exchange ACFDT corr.  =        -0.00497053  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6491
    SETDIJ:  cpu time      1.2277: real time      1.2330
    TRIAL :  cpu time    320.3880: real time    323.0024
    CORREC:  cpu time      0.0030: real time      0.0030
    EDDIAG:  cpu time    320.9845: real time    323.6353
    CHARGE:  cpu time      0.2006: real time      0.2024
    --------------------------------------------
      LOOP:  cpu time    643.4481: real time    648.7259

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6611110E-05  (-0.5253266E-05)
 number of electron      12.0000000 magnetization      -0.0000026
 augmentation part       -0.0009729 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       284.07450889
  -Hartree energ DENC   =      -515.56591174
  -exchange      EXHF   =        26.54042544
  -V(xc)+E(xc)   XCENC  =       -66.87542231
  PAW double counting   =     81271.94033729   -81191.17709623
  entropy T*S    EENTRO =        -0.00389523
  eigenvalues    EBANDS =       -34.78711748
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94472897 eV

  energy without entropy =      -10.94083374  energy(sigma->0) =      -10.94343056
  exchange ACFDT corr.  =        -0.00496827  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9131


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4491       2 -70.3537       3 -70.3514       4 -70.4462
 
 
 
 E-fermi :   2.7049     XC(G=0):  -4.7720     alpha+bet : -8.1680

 Fermi energy:         2.7048946620

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3881      1.00000
      2     -10.0009      1.00000
      3      -8.0372      1.00000
      4      -5.1707      1.00000
      5      -1.8943      1.00000
      6       2.1377      1.00022
      7       4.5233     -0.00000
      8       6.5272     -0.00000
      9       6.7271     -0.00000
     10      10.8525      0.00000
     11      10.8718      0.00000
     12      15.5041      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1800      1.00000
      2      -9.7920      1.00000
      3      -7.8271      1.00000
      4      -4.9562      1.00000
      5      -1.6845      1.00000
      6       2.3431      1.01394
      7       4.7007     -0.00000
      8       6.7001     -0.00000
      9       6.8959     -0.00000
     10      10.9776      0.00000
     11      11.0098      0.00000
     12      12.5992      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1800      1.00000
      2      -9.7920      1.00000
      3      -7.8271      1.00000
      4      -4.9562      1.00000
      5      -1.6845      1.00000
      6       2.3431      1.01394
      7       4.7007     -0.00000
      8       6.7001     -0.00000
      9       6.8959     -0.00000
     10      10.9776      0.00000
     11      11.0098      0.00000
     12      12.5992      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1800      1.00000
      2      -9.7920      1.00000
      3      -7.8271      1.00000
      4      -4.9562      1.00000
      5      -1.6845      1.00000
      6       2.3431      1.01394
      7       4.7007     -0.00000
      8       6.7001     -0.00000
      9       6.8959     -0.00000
     10      10.9776      0.00000
     11      11.0098      0.00000
     12      12.5992      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5557      1.00000
      2      -9.1649      1.00000
      3      -7.1965      1.00000
      4      -4.3143      1.00000
      5      -1.0578      1.00000
      6       2.9346     -0.03438
      7       5.2212     -0.00000
      8       7.1868     -0.00000
      9       7.3668     -0.00000
     10       9.0899      0.00000
     11      10.0788      0.00000
     12      11.4807      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5557      1.00000
      2      -9.1649      1.00000
      3      -7.1965      1.00000
      4      -4.3143      1.00000
      5      -1.0578      1.00000
      6       2.9346     -0.03438
      7       5.2212     -0.00000
      8       7.1868     -0.00000
      9       7.3668     -0.00000
     10       9.0899      0.00000
     11      10.0788      0.00000
     12      11.4802      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5557      1.00000
      2      -9.1649      1.00000
      3      -7.1965      1.00000
      4      -4.3143      1.00000
      5      -1.0578      1.00000
      6       2.9346     -0.03438
      7       5.2212     -0.00000
      8       7.1868     -0.00000
      9       7.3668     -0.00000
     10       9.0899      0.00000
     11      10.0788      0.00000
     12      11.4802      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5144      1.00000
      2      -8.1186      1.00000
      3      -6.1448      1.00000
      4      -3.2494      1.00000
      5      -0.0264      1.00000
      6       3.7859     -0.00000
      7       5.3812     -0.00000
      8       6.2464     -0.00000
      9       6.7530     -0.00000
     10       8.0981     -0.00000
     11       8.2405      0.00000
     12       8.6207      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5144      1.00000
      2      -8.1186      1.00000
      3      -6.1448      1.00000
      4      -3.2494      1.00000
      5      -0.0264      1.00000
      6       3.7859     -0.00000
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      8       6.2464     -0.00000
      9       6.7530     -0.00000
     10       8.0981     -0.00000
     11       8.2405      0.00000
     12       8.6207      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5144      1.00000
      2      -8.1186      1.00000
      3      -6.1448      1.00000
      4      -3.2494      1.00000
      5      -0.0264      1.00000
      6       3.7859     -0.00000
      7       5.3812     -0.00000
      8       6.2464     -0.00000
      9       6.7530     -0.00000
     10       8.0981     -0.00000
     11       8.2405      0.00000
     12       8.6207      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0540      1.00000
      2      -6.6509      1.00000
      3      -4.6722      1.00000
      4      -1.7843      1.00000
      5       1.2085      1.00000
      6       2.1737      1.00057
      7       3.4759     -0.00000
      8       5.2333     -0.00000
      9       5.4248     -0.00000
     10       7.3832     -0.00000
     11       7.8998     -0.00000
     12      10.1770      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0540      1.00000
      2      -6.6509      1.00000
      3      -4.6722      1.00000
      4      -1.7843      1.00000
      5       1.2085      1.00000
      6       2.1737      1.00057
      7       3.4759     -0.00000
      8       5.2333     -0.00000
      9       5.4248     -0.00000
     10       7.3832     -0.00000
     11       7.8998     -0.00000
     12      10.2277      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0540      1.00000
      2      -6.6509      1.00000
      3      -4.6722      1.00000
      4      -1.7843      1.00000
      5       1.2085      1.00000
      6       2.1737      1.00057
      7       3.4759     -0.00000
      8       5.2333     -0.00000
      9       5.4248     -0.00000
     10       7.3832     -0.00000
     11       7.8998     -0.00000
     12      10.3647      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1710      1.00000
      2      -4.7613      1.00000
      3      -2.7992      1.00000
      4      -1.2137      1.00000
      5      -0.1856      1.00000
      6       0.7494      1.00000
      7       2.3825      1.02248
      8       3.3920     -0.00001
      9       5.1116     -0.00000
     10       6.9281     -0.00000
     11       7.8958     -0.00000
     12       9.8555      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1710      1.00000
      2      -4.7613      1.00000
      3      -2.7992      1.00000
      4      -1.2137      1.00000
      5      -0.1856      1.00000
      6       0.7494      1.00000
      7       2.3825      1.02248
      8       3.3920     -0.00001
      9       5.1116     -0.00000
     10       6.9281     -0.00000
     11       7.8958     -0.00000
     12       9.7328      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1710      1.00000
      2      -4.7613      1.00000
      3      -2.7992      1.00000
      4      -1.2137      1.00000
      5      -0.1856      1.00000
      6       0.7494      1.00000
      7       2.3825      1.02248
      8       3.3920     -0.00001
      9       5.1116     -0.00000
     10       6.9281     -0.00000
     11       7.8958     -0.00000
     12       9.5488      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8842      1.00000
      2      -3.8491      1.00000
      3      -2.5154      1.00000
      4      -2.4550      1.00000
      5      -0.8241      1.00000
      6       0.0382      1.00000
      7       2.4136      1.02951
      8       2.7841      0.19313
      9       5.2748     -0.00000
     10       5.7228     -0.00000
     11       8.5308      0.00000
     12       9.1011      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8842      1.00000
      2      -3.8491      1.00000
      3      -2.5154      1.00000
      4      -2.4550      1.00000
      5      -0.8241      1.00000
      6       0.0382      1.00000
      7       2.4136      1.02951
      8       2.7841      0.19314
      9       5.2748     -0.00000
     10       5.7228     -0.00000
     11       8.5308      0.00000
     12       9.2316      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8842      1.00000
      2      -3.8491      1.00000
      3      -2.5154      1.00000
      4      -2.4550      1.00000
      5      -0.8241      1.00000
      6       0.0382      1.00000
      7       2.4136      1.02951
      8       2.7841      0.19313
      9       5.2748     -0.00000
     10       5.7228     -0.00000
     11       8.5308      0.00000
     12       9.0671      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7638      1.00000
      2      -9.3740      1.00000
      3      -7.4067      1.00000
      4      -4.5280      1.00000
      5      -1.2662      1.00000
      6       2.7418      0.34949
      7       5.0507     -0.00000
      8       7.0380     -0.00000
      9       7.2217     -0.00000
     10      10.7166      0.00000
     11      10.7985      0.00000
     12      11.4116      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7638      1.00000
      2      -9.3740      1.00000
      3      -7.4067      1.00000
      4      -4.5280      1.00000
      5      -1.2662      1.00000
      6       2.7418      0.34949
      7       5.0507     -0.00000
      8       7.0380     -0.00000
      9       7.2217     -0.00000
     10      10.7166      0.00000
     11      10.7985      0.00000
     12      11.4136      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7638      1.00000
      2      -9.3740      1.00000
      3      -7.4067      1.00000
      4      -4.5280      1.00000
      5      -1.2662      1.00000
      6       2.7418      0.34949
      7       5.0507     -0.00000
      8       7.0380     -0.00000
      9       7.2217     -0.00000
     10      10.7166      0.00000
     11      10.7985      0.00000
     12      11.4120      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9310      1.00000
      2      -8.5373      1.00000
      3      -6.5656      1.00000
      4      -3.6743      1.00000
      5      -0.4356      1.00000
      6       3.4893     -0.00000
      7       5.7050     -0.00000
      8       7.1491     -0.00000
      9       7.7385     -0.00000
     10       8.1578     -0.00000
     11       8.5534      0.00000
     12       9.5516      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9310      1.00000
      2      -8.5373      1.00000
      3      -6.5656      1.00000
      4      -3.6743      1.00000
      5      -0.4356      1.00000
      6       3.4893     -0.00000
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      8       7.1491     -0.00000
      9       7.7385     -0.00000
     10       8.1578     -0.00000
     11       8.5534      0.00000
     12       9.5516      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9310      1.00000
      2      -8.5373      1.00000
      3      -6.5656      1.00000
      4      -3.6743      1.00000
      5      -0.4356      1.00000
      6       3.4893     -0.00000
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      8       7.1491     -0.00000
      9       7.7385     -0.00000
     10       8.1578     -0.00000
     11       8.5534      0.00000
     12       9.5513      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9310      1.00000
      2      -8.5373      1.00000
      3      -6.5656      1.00000
      4      -3.6743      1.00000
      5      -0.4356      1.00000
      6       3.4893     -0.00000
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      8       7.1491     -0.00000
      9       7.7385     -0.00000
     10       8.1578     -0.00000
     11       8.5534      0.00000
     12       9.5517      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9310      1.00000
      2      -8.5373      1.00000
      3      -6.5656      1.00000
      4      -3.6743      1.00000
      5      -0.4356      1.00000
      6       3.4893     -0.00000
      7       5.7050     -0.00000
      8       7.1491     -0.00000
      9       7.7385     -0.00000
     10       8.1578     -0.00000
     11       8.5534      0.00000
     12       9.5516      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9310      1.00000
      2      -8.5373      1.00000
      3      -6.5656      1.00000
      4      -3.6743      1.00000
      5      -0.4356      1.00000
      6       3.4893     -0.00000
      7       5.7050     -0.00000
      8       7.1491     -0.00000
      9       7.7385     -0.00000
     10       8.1578     -0.00000
     11       8.5534      0.00000
     12       9.5530      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6803      1.00000
      2      -7.2803      1.00000
      3      -5.3029      1.00000
      4      -2.4046      1.00000
      5       0.7723      1.00000
      6       3.6327     -0.00000
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      8       5.3626     -0.00000
      9       6.7191     -0.00000
     10       7.0880     -0.00000
     11       8.2007      0.00000
     12       8.9535      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6803      1.00000
      2      -7.2803      1.00000
      3      -5.3029      1.00000
      4      -2.4046      1.00000
      5       0.7723      1.00000
      6       3.6327     -0.00000
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      8       5.3626     -0.00000
      9       6.7191     -0.00000
     10       7.0880     -0.00000
     11       8.2007      0.00000
     12       8.9535      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6803      1.00000
      2      -7.2803      1.00000
      3      -5.3029      1.00000
      4      -2.4046      1.00000
      5       0.7723      1.00000
      6       3.6327     -0.00000
      7       4.7496     -0.00000
      8       5.3626     -0.00000
      9       6.7191     -0.00000
     10       7.0880     -0.00000
     11       8.2007      0.00000
     12       8.9535      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6803      1.00000
      2      -7.2803      1.00000
      3      -5.3029      1.00000
      4      -2.4046      1.00000
      5       0.7723      1.00000
      6       3.6327     -0.00000
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      8       5.3626     -0.00000
      9       6.7191     -0.00000
     10       7.0880     -0.00000
     11       8.2007      0.00000
     12       8.9535      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6803      1.00000
      2      -7.2803      1.00000
      3      -5.3029      1.00000
      4      -2.4046      1.00000
      5       0.7723      1.00000
      6       3.6327     -0.00000
      7       4.7496     -0.00000
      8       5.3626     -0.00000
      9       6.7191     -0.00000
     10       7.0880     -0.00000
     11       8.2007      0.00000
     12       8.9535      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6803      1.00000
      2      -7.2803      1.00000
      3      -5.3029      1.00000
      4      -2.4046      1.00000
      5       0.7723      1.00000
      6       3.6327     -0.00000
      7       4.7496     -0.00000
      8       5.3626     -0.00000
      9       6.7191     -0.00000
     10       7.0880     -0.00000
     11       8.2007      0.00000
     12       8.9535      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0087      1.00000
      2      -5.6007      1.00000
      3      -3.6241      1.00000
      4      -0.8102      1.00000
      5       0.5121      1.00000
      6       1.9417      1.00000
      7       2.7120      0.47033
      8       3.9525     -0.00000
      9       6.0537     -0.00000
     10       6.6410     -0.00000
     11       7.6184     -0.00000
     12       8.4542      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0087      1.00000
      2      -5.6007      1.00000
      3      -3.6241      1.00000
      4      -0.8102      1.00000
      5       0.5121      1.00000
      6       1.9417      1.00000
      7       2.7120      0.47033
      8       3.9525     -0.00000
      9       6.0537     -0.00000
     10       6.6410     -0.00000
     11       7.6184     -0.00000
     12       8.4553      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0087      1.00000
      2      -5.6007      1.00000
      3      -3.6241      1.00000
      4      -0.8102      1.00000
      5       0.5121      1.00000
      6       1.9417      1.00000
      7       2.7120      0.47033
      8       3.9525     -0.00000
      9       6.0537     -0.00000
     10       6.6410     -0.00000
     11       7.6184     -0.00000
     12       8.4555      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0087      1.00000
      2      -5.6007      1.00000
      3      -3.6241      1.00000
      4      -0.8102      1.00000
      5       0.5121      1.00000
      6       1.9417      1.00000
      7       2.7120      0.47033
      8       3.9525     -0.00000
      9       6.0537     -0.00000
     10       6.6410     -0.00000
     11       7.6184     -0.00000
     12       8.4556      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0087      1.00000
      2      -5.6007      1.00000
      3      -3.6241      1.00000
      4      -0.8102      1.00000
      5       0.5121      1.00000
      6       1.9417      1.00000
      7       2.7120      0.47033
      8       3.9525     -0.00000
      9       6.0537     -0.00000
     10       6.6410     -0.00000
     11       7.6184     -0.00000
     12       8.4554      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0087      1.00000
      2      -5.6007      1.00000
      3      -3.6241      1.00000
      4      -0.8102      1.00000
      5       0.5121      1.00000
      6       1.9417      1.00000
      7       2.7120      0.47033
      8       3.9525     -0.00000
      9       6.0537     -0.00000
     10       6.6410     -0.00000
     11       7.6184     -0.00000
     12       8.4557      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9135      1.00000
      2      -3.5065      1.00000
      3      -2.4108      1.00000
      4      -1.6642      1.00000
      5      -0.9093      1.00000
      6       0.9835      1.00000
      7       1.7370      1.00000
      8       3.9392     -0.00000
      9       4.5186     -0.00000
     10       6.7161     -0.00000
     11       7.1644     -0.00000
     12       8.0636     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9135      1.00000
      2      -3.5065      1.00000
      3      -2.4108      1.00000
      4      -1.6642      1.00000
      5      -0.9093      1.00000
      6       0.9835      1.00000
      7       1.7370      1.00000
      8       3.9392     -0.00000
      9       4.5186     -0.00000
     10       6.7161     -0.00000
     11       7.1644     -0.00000
     12       8.0636     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9135      1.00000
      2      -3.5065      1.00000
      3      -2.4108      1.00000
      4      -1.6642      1.00000
      5      -0.9093      1.00000
      6       0.9835      1.00000
      7       1.7370      1.00000
      8       3.9392     -0.00000
      9       4.5186     -0.00000
     10       6.7161     -0.00000
     11       7.1644     -0.00000
     12       8.0636     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9135      1.00000
      2      -3.5065      1.00000
      3      -2.4108      1.00000
      4      -1.6642      1.00000
      5      -0.9093      1.00000
      6       0.9835      1.00000
      7       1.7370      1.00000
      8       3.9392     -0.00000
      9       4.5186     -0.00000
     10       6.7161     -0.00000
     11       7.1644     -0.00000
     12       8.0636     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9135      1.00000
      2      -3.5065      1.00000
      3      -2.4108      1.00000
      4      -1.6642      1.00000
      5      -0.9093      1.00000
      6       0.9835      1.00000
      7       1.7370      1.00000
      8       3.9392     -0.00000
      9       4.5186     -0.00000
     10       6.7161     -0.00000
     11       7.1644     -0.00000
     12       8.0636     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9135      1.00000
      2      -3.5065      1.00000
      3      -2.4108      1.00000
      4      -1.6642      1.00000
      5      -0.9093      1.00000
      6       0.9835      1.00000
      7       1.7370      1.00000
      8       3.9392     -0.00000
      9       4.5186     -0.00000
     10       6.7161     -0.00000
     11       7.1644     -0.00000
     12       8.0636     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8890      1.00000
      2      -7.4899      1.00000
      3      -5.5133      1.00000
      4      -2.6139      1.00000
      5       0.5841      1.00000
      6       4.2675     -0.00000
      7       5.7160     -0.00000
      8       6.1710     -0.00000
      9       6.8400     -0.00000
     10       7.1987     -0.00000
     11       7.3313     -0.00000
     12       8.7129      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8890      1.00000
      2      -7.4899      1.00000
      3      -5.5133      1.00000
      4      -2.6139      1.00000
      5       0.5841      1.00000
      6       4.2675     -0.00000
      7       5.7160     -0.00000
      8       6.1710     -0.00000
      9       6.8400     -0.00000
     10       7.1987     -0.00000
     11       7.3313     -0.00000
     12       8.7129      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8890      1.00000
      2      -7.4899      1.00000
      3      -5.5133      1.00000
      4      -2.6139      1.00000
      5       0.5841      1.00000
      6       4.2675     -0.00000
      7       5.7160     -0.00000
      8       6.1710     -0.00000
      9       6.8400     -0.00000
     10       7.1987     -0.00000
     11       7.3313     -0.00000
     12       8.7129      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4273      1.00000
      2      -6.0206      1.00000
      3      -4.0415      1.00000
      4      -1.1623      1.00000
      5       1.7915      1.00000
      6       2.7615      0.26917
      7       4.0464     -0.00000
      8       4.7970     -0.00000
      9       5.6881     -0.00000
     10       5.9703     -0.00000
     11       6.6536     -0.00000
     12       7.7816     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4273      1.00000
      2      -6.0206      1.00000
      3      -4.0415      1.00000
      4      -1.1623      1.00000
      5       1.7915      1.00000
      6       2.7615      0.26917
      7       4.0464     -0.00000
      8       4.7970     -0.00000
      9       5.6881     -0.00000
     10       5.9703     -0.00000
     11       6.6536     -0.00000
     12       7.7816     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4273      1.00000
      2      -6.0206      1.00000
      3      -4.0415      1.00000
      4      -1.1623      1.00000
      5       1.7915      1.00000
      6       2.7615      0.26917
      7       4.0464     -0.00000
      8       4.7970     -0.00000
      9       5.6881     -0.00000
     10       5.9703     -0.00000
     11       6.6536     -0.00000
     12       7.7816     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4273      1.00000
      2      -6.0206      1.00000
      3      -4.0415      1.00000
      4      -1.1623      1.00000
      5       1.7915      1.00000
      6       2.7615      0.26917
      7       4.0464     -0.00000
      8       4.7970     -0.00000
      9       5.6881     -0.00000
     10       5.9703     -0.00000
     11       6.6536     -0.00000
     12       7.7816     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4273      1.00000
      2      -6.0206      1.00000
      3      -4.0415      1.00000
      4      -1.1623      1.00000
      5       1.7915      1.00000
      6       2.7615      0.26917
      7       4.0464     -0.00000
      8       4.7970     -0.00000
      9       5.6881     -0.00000
     10       5.9703     -0.00000
     11       6.6536     -0.00000
     12       7.7816     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4273      1.00000
      2      -6.0206      1.00000
      3      -4.0415      1.00000
      4      -1.1623      1.00000
      5       1.7915      1.00000
      6       2.7615      0.26917
      7       4.0464     -0.00000
      8       4.7970     -0.00000
      9       5.6881     -0.00000
     10       5.9703     -0.00000
     11       6.6536     -0.00000
     12       7.7816     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5428      1.00000
      2      -4.1309      1.00000
      3      -2.1759      1.00000
      4      -0.5983      1.00000
      5       0.4142      1.00000
      6       1.3468      1.00000
      7       2.9311     -0.03390
      8       3.7658     -0.00000
      9       4.4650     -0.00000
     10       5.4385     -0.00000
     11       6.2173     -0.00000
     12       7.6394     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5428      1.00000
      2      -4.1309      1.00000
      3      -2.1759      1.00000
      4      -0.5983      1.00000
      5       0.4142      1.00000
      6       1.3468      1.00000
      7       2.9311     -0.03390
      8       3.7658     -0.00000
      9       4.4650     -0.00000
     10       5.4385     -0.00000
     11       6.2173     -0.00000
     12       7.6391     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5428      1.00000
      2      -4.1309      1.00000
      3      -2.1759      1.00000
      4      -0.5983      1.00000
      5       0.4142      1.00000
      6       1.3468      1.00000
      7       2.9311     -0.03390
      8       3.7658     -0.00000
      9       4.4650     -0.00000
     10       5.4385     -0.00000
     11       6.2173     -0.00000
     12       7.6388     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5428      1.00000
      2      -4.1309      1.00000
      3      -2.1759      1.00000
      4      -0.5983      1.00000
      5       0.4142      1.00000
      6       1.3468      1.00000
      7       2.9311     -0.03390
      8       3.7658     -0.00000
      9       4.4650     -0.00000
     10       5.4385     -0.00000
     11       6.2173     -0.00000
     12       7.6387     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5428      1.00000
      2      -4.1309      1.00000
      3      -2.1759      1.00000
      4      -0.5983      1.00000
      5       0.4142      1.00000
      6       1.3468      1.00000
      7       2.9311     -0.03390
      8       3.7658     -0.00000
      9       4.4650     -0.00000
     10       5.4385     -0.00000
     11       6.2173     -0.00000
     12       7.6390     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5428      1.00000
      2      -4.1309      1.00000
      3      -2.1759      1.00000
      4      -0.5983      1.00000
      5       0.4142      1.00000
      6       1.3468      1.00000
      7       2.9311     -0.03390
      8       3.7658     -0.00000
      9       4.4650     -0.00000
     10       5.4385     -0.00000
     11       6.2173     -0.00000
     12       7.6387     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2598      1.00000
      2      -3.2189      1.00000
      3      -1.8830      1.00000
      4      -1.8408      1.00000
      5      -0.2243      1.00000
      6       0.6595      1.00000
      7       2.9044     -0.02473
      8       3.1428     -0.00413
      9       4.3062     -0.00000
     10       5.6314     -0.00000
     11       5.9953     -0.00000
     12       6.4654     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2598      1.00000
      2      -3.2189      1.00000
      3      -1.8830      1.00000
      4      -1.8408      1.00000
      5      -0.2243      1.00000
      6       0.6594      1.00000
      7       2.9044     -0.02472
      8       3.1428     -0.00413
      9       4.3062     -0.00000
     10       5.6314     -0.00000
     11       5.9953     -0.00000
     12       6.4654     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2598      1.00000
      2      -3.2189      1.00000
      3      -1.8830      1.00000
      4      -1.8408      1.00000
      5      -0.2243      1.00000
      6       0.6595      1.00000
      7       2.9044     -0.02473
      8       3.1428     -0.00413
      9       4.3062     -0.00000
     10       5.6314     -0.00000
     11       5.9953     -0.00000
     12       6.4654     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7527      1.00000
      2      -4.3401      1.00000
      3      -2.3743      1.00000
      4       0.3421      1.00000
      5       1.5625      1.00000
      6       1.8553      1.00000
      7       3.0148     -0.02551
      8       3.3034     -0.00010
      9       4.0369     -0.00000
     10       4.7951     -0.00000
     11       5.6257     -0.00000
     12       7.3283     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7527      1.00000
      2      -4.3401      1.00000
      3      -2.3743      1.00000
      4       0.3421      1.00000
      5       1.5625      1.00000
      6       1.8553      1.00000
      7       3.0148     -0.02551
      8       3.3034     -0.00010
      9       4.0369     -0.00000
     10       4.7951     -0.00000
     11       5.6257     -0.00000
     12       7.3283     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7527      1.00000
      2      -4.3401      1.00000
      3      -2.3743      1.00000
      4       0.3421      1.00000
      5       1.5625      1.00000
      6       1.8553      1.00000
      7       3.0148     -0.02551
      8       3.3034     -0.00010
      9       4.0369     -0.00000
     10       4.7951     -0.00000
     11       5.6257     -0.00000
     12       7.3283     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6573      1.00000
      2      -2.2551      1.00000
      3      -1.1664      1.00000
      4      -0.4580      1.00000
      5       0.3105      1.00000
      6       1.2247      1.00000
      7       2.1260      1.00017
      8       2.2981      1.00712
      9       3.5507     -0.00000
     10       4.8089     -0.00000
     11       5.4959     -0.00000
     12       5.7727     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6573      1.00000
      2      -2.2551      1.00000
      3      -1.1664      1.00000
      4      -0.4580      1.00000
      5       0.3105      1.00000
      6       1.2247      1.00000
      7       2.1260      1.00017
      8       2.2981      1.00712
      9       3.5507     -0.00000
     10       4.8089     -0.00000
     11       5.4959     -0.00000
     12       5.7727     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6573      1.00000
      2      -2.2551      1.00000
      3      -1.1664      1.00000
      4      -0.4580      1.00000
      5       0.3105      1.00000
      6       1.2247      1.00000
      7       2.1260      1.00017
      8       2.2981      1.00712
      9       3.5507     -0.00000
     10       4.8089     -0.00000
     11       5.4959     -0.00000
     12       5.7727     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6573      1.00000
      2      -2.2551      1.00000
      3      -1.1664      1.00000
      4      -0.4580      1.00000
      5       0.3105      1.00000
      6       1.2247      1.00000
      7       2.1260      1.00017
      8       2.2981      1.00712
      9       3.5507     -0.00000
     10       4.8089     -0.00000
     11       5.4959     -0.00000
     12       5.7727     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6573      1.00000
      2      -2.2551      1.00000
      3      -1.1664      1.00000
      4      -0.4580      1.00000
      5       0.3105      1.00000
      6       1.2247      1.00000
      7       2.1260      1.00017
      8       2.2981      1.00712
      9       3.5507     -0.00000
     10       4.8089     -0.00000
     11       5.4959     -0.00000
     12       5.7727     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6573      1.00000
      2      -2.2551      1.00000
      3      -1.1664      1.00000
      4      -0.4580      1.00000
      5       0.3105      1.00000
      6       1.2247      1.00000
      7       2.1260      1.00017
      8       2.2981      1.00712
      9       3.5507     -0.00000
     10       4.8089     -0.00000
     11       5.4959     -0.00000
     12       5.7727     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4198      1.00000
      2      -1.3436      1.00000
      3      -1.3435      1.00000
      4      -0.0659      1.00000
      5      -0.0565      1.00000
      6      -0.0188      1.00000
      7       1.6612      1.00000
      8       1.6620      1.00000
      9       3.1403     -0.00434
     10       4.9254     -0.00000
     11       5.3044     -0.00000
     12       5.3109     -0.00000
 Fermi energy:         2.7048946620

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3881      1.00000
      2     -10.0009      1.00000
      3      -8.0372      1.00000
      4      -5.1707      1.00000
      5      -1.8943      1.00000
      6       2.1377      1.00022
      7       4.5233     -0.00000
      8       6.5272     -0.00000
      9       6.7271     -0.00000
     10      10.8525      0.00000
     11      10.8718      0.00000
     12      15.5022      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1800      1.00000
      2      -9.7920      1.00000
      3      -7.8271      1.00000
      4      -4.9562      1.00000
      5      -1.6845      1.00000
      6       2.3431      1.01394
      7       4.7007     -0.00000
      8       6.7001     -0.00000
      9       6.8959     -0.00000
     10      10.9776      0.00000
     11      11.0098      0.00000
     12      12.5992      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1800      1.00000
      2      -9.7920      1.00000
      3      -7.8271      1.00000
      4      -4.9562      1.00000
      5      -1.6845      1.00000
      6       2.3431      1.01394
      7       4.7007     -0.00000
      8       6.7001     -0.00000
      9       6.8959     -0.00000
     10      10.9776      0.00000
     11      11.0098      0.00000
     12      12.5992      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1800      1.00000
      2      -9.7920      1.00000
      3      -7.8271      1.00000
      4      -4.9562      1.00000
      5      -1.6845      1.00000
      6       2.3431      1.01394
      7       4.7007     -0.00000
      8       6.7001     -0.00000
      9       6.8959     -0.00000
     10      10.9776      0.00000
     11      11.0098      0.00000
     12      12.5992      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5557      1.00000
      2      -9.1649      1.00000
      3      -7.1965      1.00000
      4      -4.3143      1.00000
      5      -1.0578      1.00000
      6       2.9347     -0.03438
      7       5.2212     -0.00000
      8       7.1868     -0.00000
      9       7.3668     -0.00000
     10       9.0899      0.00000
     11      10.0788      0.00000
     12      11.4801      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5557      1.00000
      2      -9.1649      1.00000
      3      -7.1965      1.00000
      4      -4.3143      1.00000
      5      -1.0578      1.00000
      6       2.9347     -0.03438
      7       5.2212     -0.00000
      8       7.1868     -0.00000
      9       7.3668     -0.00000
     10       9.0899      0.00000
     11      10.0788      0.00000
     12      11.4801      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5557      1.00000
      2      -9.1649      1.00000
      3      -7.1965      1.00000
      4      -4.3143      1.00000
      5      -1.0578      1.00000
      6       2.9347     -0.03438
      7       5.2212     -0.00000
      8       7.1868     -0.00000
      9       7.3668     -0.00000
     10       9.0899      0.00000
     11      10.0788      0.00000
     12      11.4801      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5144      1.00000
      2      -8.1186      1.00000
      3      -6.1448      1.00000
      4      -3.2494      1.00000
      5      -0.0264      1.00000
      6       3.7859     -0.00000
      7       5.3812     -0.00000
      8       6.2464     -0.00000
      9       6.7530     -0.00000
     10       8.0981     -0.00000
     11       8.2405      0.00000
     12       8.6207      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5144      1.00000
      2      -8.1186      1.00000
      3      -6.1448      1.00000
      4      -3.2494      1.00000
      5      -0.0264      1.00000
      6       3.7859     -0.00000
      7       5.3812     -0.00000
      8       6.2464     -0.00000
      9       6.7530     -0.00000
     10       8.0981     -0.00000
     11       8.2405      0.00000
     12       8.6207      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5144      1.00000
      2      -8.1186      1.00000
      3      -6.1448      1.00000
      4      -3.2494      1.00000
      5      -0.0264      1.00000
      6       3.7859     -0.00000
      7       5.3812     -0.00000
      8       6.2464     -0.00000
      9       6.7530     -0.00000
     10       8.0981     -0.00000
     11       8.2405      0.00000
     12       8.6207      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0540      1.00000
      2      -6.6509      1.00000
      3      -4.6722      1.00000
      4      -1.7843      1.00000
      5       1.2085      1.00000
      6       2.1737      1.00057
      7       3.4759     -0.00000
      8       5.2333     -0.00000
      9       5.4248     -0.00000
     10       7.3832     -0.00000
     11       7.8998     -0.00000
     12       9.7524      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0540      1.00000
      2      -6.6509      1.00000
      3      -4.6722      1.00000
      4      -1.7843      1.00000
      5       1.2085      1.00000
      6       2.1737      1.00057
      7       3.4759     -0.00000
      8       5.2333     -0.00000
      9       5.4248     -0.00000
     10       7.3832     -0.00000
     11       7.8998     -0.00000
     12      10.0870      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0540      1.00000
      2      -6.6509      1.00000
      3      -4.6722      1.00000
      4      -1.7843      1.00000
      5       1.2085      1.00000
      6       2.1737      1.00057
      7       3.4759     -0.00000
      8       5.2333     -0.00000
      9       5.4248     -0.00000
     10       7.3832     -0.00000
     11       7.8998     -0.00000
     12       9.6545      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1710      1.00000
      2      -4.7613      1.00000
      3      -2.7992      1.00000
      4      -1.2137      1.00000
      5      -0.1856      1.00000
      6       0.7494      1.00000
      7       2.3825      1.02248
      8       3.3920     -0.00001
      9       5.1116     -0.00000
     10       6.9281     -0.00000
     11       7.8958     -0.00000
     12       9.7804      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1710      1.00000
      2      -4.7613      1.00000
      3      -2.7992      1.00000
      4      -1.2137      1.00000
      5      -0.1856      1.00000
      6       0.7494      1.00000
      7       2.3825      1.02248
      8       3.3920     -0.00001
      9       5.1116     -0.00000
     10       6.9281     -0.00000
     11       7.8958     -0.00000
     12       9.3001      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1710      1.00000
      2      -4.7613      1.00000
      3      -2.7992      1.00000
      4      -1.2137      1.00000
      5      -0.1856      1.00000
      6       0.7494      1.00000
      7       2.3825      1.02248
      8       3.3920     -0.00001
      9       5.1116     -0.00000
     10       6.9281     -0.00000
     11       7.8958     -0.00000
     12       9.5994      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8842      1.00000
      2      -3.8491      1.00000
      3      -2.5154      1.00000
      4      -2.4550      1.00000
      5      -0.8241      1.00000
      6       0.0382      1.00000
      7       2.4136      1.02951
      8       2.7841      0.19315
      9       5.2748     -0.00000
     10       5.7228     -0.00000
     11       8.5308      0.00000
     12       9.0678      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8842      1.00000
      2      -3.8491      1.00000
      3      -2.5154      1.00000
      4      -2.4550      1.00000
      5      -0.8241      1.00000
      6       0.0382      1.00000
      7       2.4136      1.02951
      8       2.7841      0.19315
      9       5.2748     -0.00000
     10       5.7228     -0.00000
     11       8.5308      0.00000
     12       9.0689      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8842      1.00000
      2      -3.8491      1.00000
      3      -2.5154      1.00000
      4      -2.4550      1.00000
      5      -0.8241      1.00000
      6       0.0382      1.00000
      7       2.4136      1.02951
      8       2.7841      0.19315
      9       5.2748     -0.00000
     10       5.7228     -0.00000
     11       8.5308      0.00000
     12       9.0669      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7638      1.00000
      2      -9.3740      1.00000
      3      -7.4067      1.00000
      4      -4.5280      1.00000
      5      -1.2662      1.00000
      6       2.7418      0.34948
      7       5.0507     -0.00000
      8       7.0380     -0.00000
      9       7.2217     -0.00000
     10      10.7166      0.00000
     11      10.7985      0.00000
     12      11.4117      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7638      1.00000
      2      -9.3740      1.00000
      3      -7.4067      1.00000
      4      -4.5280      1.00000
      5      -1.2662      1.00000
      6       2.7418      0.34948
      7       5.0507     -0.00000
      8       7.0380     -0.00000
      9       7.2217     -0.00000
     10      10.7166      0.00000
     11      10.7985      0.00000
     12      11.4119      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7638      1.00000
      2      -9.3740      1.00000
      3      -7.4067      1.00000
      4      -4.5280      1.00000
      5      -1.2662      1.00000
      6       2.7418      0.34948
      7       5.0507     -0.00000
      8       7.0380     -0.00000
      9       7.2217     -0.00000
     10      10.7166      0.00000
     11      10.7985      0.00000
     12      11.4135      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9310      1.00000
      2      -8.5373      1.00000
      3      -6.5656      1.00000
      4      -3.6743      1.00000
      5      -0.4356      1.00000
      6       3.4893     -0.00000
      7       5.7050     -0.00000
      8       7.1491     -0.00000
      9       7.7385     -0.00000
     10       8.1578     -0.00000
     11       8.5534      0.00000
     12       9.5512      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9310      1.00000
      2      -8.5373      1.00000
      3      -6.5656      1.00000
      4      -3.6743      1.00000
      5      -0.4356      1.00000
      6       3.4893     -0.00000
      7       5.7050     -0.00000
      8       7.1491     -0.00000
      9       7.7385     -0.00000
     10       8.1578     -0.00000
     11       8.5534      0.00000
     12       9.5512      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9310      1.00000
      2      -8.5373      1.00000
      3      -6.5656      1.00000
      4      -3.6743      1.00000
      5      -0.4356      1.00000
      6       3.4893     -0.00000
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      8       7.1491     -0.00000
      9       7.7385     -0.00000
     10       8.1578     -0.00000
     11       8.5534      0.00000
     12       9.5512      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9310      1.00000
      2      -8.5373      1.00000
      3      -6.5656      1.00000
      4      -3.6743      1.00000
      5      -0.4356      1.00000
      6       3.4893     -0.00000
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      8       7.1491     -0.00000
      9       7.7385     -0.00000
     10       8.1578     -0.00000
     11       8.5534      0.00000
     12       9.5512      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9310      1.00000
      2      -8.5373      1.00000
      3      -6.5656      1.00000
      4      -3.6743      1.00000
      5      -0.4356      1.00000
      6       3.4893     -0.00000
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      8       7.1491     -0.00000
      9       7.7385     -0.00000
     10       8.1578     -0.00000
     11       8.5534      0.00000
     12       9.5512      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9310      1.00000
      2      -8.5373      1.00000
      3      -6.5656      1.00000
      4      -3.6743      1.00000
      5      -0.4356      1.00000
      6       3.4893     -0.00000
      7       5.7050     -0.00000
      8       7.1491     -0.00000
      9       7.7385     -0.00000
     10       8.1578     -0.00000
     11       8.5534      0.00000
     12       9.5512      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6803      1.00000
      2      -7.2803      1.00000
      3      -5.3029      1.00000
      4      -2.4046      1.00000
      5       0.7723      1.00000
      6       3.6327     -0.00000
      7       4.7496     -0.00000
      8       5.3626     -0.00000
      9       6.7191     -0.00000
     10       7.0880     -0.00000
     11       8.2007      0.00000
     12       8.9511      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6803      1.00000
      2      -7.2803      1.00000
      3      -5.3029      1.00000
      4      -2.4046      1.00000
      5       0.7723      1.00000
      6       3.6327     -0.00000
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      8       5.3626     -0.00000
      9       6.7191     -0.00000
     10       7.0880     -0.00000
     11       8.2007      0.00000
     12       8.9511      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6803      1.00000
      2      -7.2803      1.00000
      3      -5.3029      1.00000
      4      -2.4046      1.00000
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      6       3.6327     -0.00000
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      8       5.3626     -0.00000
      9       6.7191     -0.00000
     10       7.0880     -0.00000
     11       8.2007      0.00000
     12       8.9511      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6803      1.00000
      2      -7.2803      1.00000
      3      -5.3029      1.00000
      4      -2.4046      1.00000
      5       0.7723      1.00000
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      8       5.3626     -0.00000
      9       6.7191     -0.00000
     10       7.0880     -0.00000
     11       8.2007      0.00000
     12       8.9511      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6803      1.00000
      2      -7.2803      1.00000
      3      -5.3029      1.00000
      4      -2.4046      1.00000
      5       0.7723      1.00000
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      8       5.3626     -0.00000
      9       6.7191     -0.00000
     10       7.0880     -0.00000
     11       8.2007      0.00000
     12       8.9511      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6803      1.00000
      2      -7.2803      1.00000
      3      -5.3029      1.00000
      4      -2.4046      1.00000
      5       0.7723      1.00000
      6       3.6327     -0.00000
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      8       5.3626     -0.00000
      9       6.7191     -0.00000
     10       7.0880     -0.00000
     11       8.2007      0.00000
     12       8.9511      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0087      1.00000
      2      -5.6007      1.00000
      3      -3.6241      1.00000
      4      -0.8102      1.00000
      5       0.5121      1.00000
      6       1.9417      1.00000
      7       2.7120      0.47035
      8       3.9525     -0.00000
      9       6.0537     -0.00000
     10       6.6410     -0.00000
     11       7.6184     -0.00000
     12       8.3446      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0087      1.00000
      2      -5.6007      1.00000
      3      -3.6241      1.00000
      4      -0.8102      1.00000
      5       0.5121      1.00000
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      8       3.9525     -0.00000
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     10       6.6410     -0.00000
     11       7.6184     -0.00000
     12       8.3446      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0087      1.00000
      2      -5.6007      1.00000
      3      -3.6241      1.00000
      4      -0.8102      1.00000
      5       0.5121      1.00000
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      8       3.9525     -0.00000
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     10       6.6410     -0.00000
     11       7.6184     -0.00000
     12       8.3447      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0087      1.00000
      2      -5.6007      1.00000
      3      -3.6241      1.00000
      4      -0.8102      1.00000
      5       0.5121      1.00000
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      8       3.9525     -0.00000
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     10       6.6410     -0.00000
     11       7.6184     -0.00000
     12       8.3456      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0087      1.00000
      2      -5.6007      1.00000
      3      -3.6241      1.00000
      4      -0.8102      1.00000
      5       0.5121      1.00000
      6       1.9417      1.00000
      7       2.7120      0.47035
      8       3.9525     -0.00000
      9       6.0537     -0.00000
     10       6.6410     -0.00000
     11       7.6184     -0.00000
     12       8.3454      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0087      1.00000
      2      -5.6007      1.00000
      3      -3.6241      1.00000
      4      -0.8102      1.00000
      5       0.5121      1.00000
      6       1.9417      1.00000
      7       2.7120      0.47035
      8       3.9525     -0.00000
      9       6.0537     -0.00000
     10       6.6410     -0.00000
     11       7.6184     -0.00000
     12       8.3447      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9135      1.00000
      2      -3.5065      1.00000
      3      -2.4108      1.00000
      4      -1.6642      1.00000
      5      -0.9093      1.00000
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      8       3.9392     -0.00000
      9       4.5186     -0.00000
     10       6.7161     -0.00000
     11       7.1644     -0.00000
     12       8.0636     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9135      1.00000
      2      -3.5065      1.00000
      3      -2.4108      1.00000
      4      -1.6642      1.00000
      5      -0.9093      1.00000
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      8       3.9392     -0.00000
      9       4.5186     -0.00000
     10       6.7161     -0.00000
     11       7.1644     -0.00000
     12       8.0636     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9135      1.00000
      2      -3.5065      1.00000
      3      -2.4108      1.00000
      4      -1.6642      1.00000
      5      -0.9093      1.00000
      6       0.9835      1.00000
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      8       3.9392     -0.00000
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     10       6.7161     -0.00000
     11       7.1644     -0.00000
     12       8.0636     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9135      1.00000
      2      -3.5065      1.00000
      3      -2.4108      1.00000
      4      -1.6642      1.00000
      5      -0.9093      1.00000
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      8       3.9392     -0.00000
      9       4.5186     -0.00000
     10       6.7161     -0.00000
     11       7.1644     -0.00000
     12       8.0636     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9135      1.00000
      2      -3.5065      1.00000
      3      -2.4108      1.00000
      4      -1.6642      1.00000
      5      -0.9093      1.00000
      6       0.9835      1.00000
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      8       3.9392     -0.00000
      9       4.5186     -0.00000
     10       6.7161     -0.00000
     11       7.1644     -0.00000
     12       8.0636     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9135      1.00000
      2      -3.5065      1.00000
      3      -2.4108      1.00000
      4      -1.6642      1.00000
      5      -0.9093      1.00000
      6       0.9835      1.00000
      7       1.7370      1.00000
      8       3.9392     -0.00000
      9       4.5186     -0.00000
     10       6.7161     -0.00000
     11       7.1644     -0.00000
     12       8.0636     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8890      1.00000
      2      -7.4899      1.00000
      3      -5.5133      1.00000
      4      -2.6139      1.00000
      5       0.5841      1.00000
      6       4.2675     -0.00000
      7       5.7160     -0.00000
      8       6.1710     -0.00000
      9       6.8400     -0.00000
     10       7.1987     -0.00000
     11       7.3313     -0.00000
     12       8.7129      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8890      1.00000
      2      -7.4899      1.00000
      3      -5.5133      1.00000
      4      -2.6139      1.00000
      5       0.5841      1.00000
      6       4.2675     -0.00000
      7       5.7160     -0.00000
      8       6.1710     -0.00000
      9       6.8400     -0.00000
     10       7.1987     -0.00000
     11       7.3313     -0.00000
     12       8.7129      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8890      1.00000
      2      -7.4899      1.00000
      3      -5.5133      1.00000
      4      -2.6139      1.00000
      5       0.5841      1.00000
      6       4.2675     -0.00000
      7       5.7160     -0.00000
      8       6.1710     -0.00000
      9       6.8400     -0.00000
     10       7.1987     -0.00000
     11       7.3313     -0.00000
     12       8.7129      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4273      1.00000
      2      -6.0206      1.00000
      3      -4.0415      1.00000
      4      -1.1623      1.00000
      5       1.7915      1.00000
      6       2.7615      0.26919
      7       4.0464     -0.00000
      8       4.7970     -0.00000
      9       5.6881     -0.00000
     10       5.9703     -0.00000
     11       6.6536     -0.00000
     12       7.7816     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4273      1.00000
      2      -6.0206      1.00000
      3      -4.0415      1.00000
      4      -1.1623      1.00000
      5       1.7915      1.00000
      6       2.7615      0.26918
      7       4.0464     -0.00000
      8       4.7970     -0.00000
      9       5.6881     -0.00000
     10       5.9703     -0.00000
     11       6.6536     -0.00000
     12       7.7816     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4273      1.00000
      2      -6.0206      1.00000
      3      -4.0415      1.00000
      4      -1.1623      1.00000
      5       1.7915      1.00000
      6       2.7615      0.26919
      7       4.0464     -0.00000
      8       4.7970     -0.00000
      9       5.6881     -0.00000
     10       5.9703     -0.00000
     11       6.6536     -0.00000
     12       7.7816     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4273      1.00000
      2      -6.0206      1.00000
      3      -4.0415      1.00000
      4      -1.1623      1.00000
      5       1.7915      1.00000
      6       2.7615      0.26919
      7       4.0464     -0.00000
      8       4.7970     -0.00000
      9       5.6881     -0.00000
     10       5.9703     -0.00000
     11       6.6536     -0.00000
     12       7.7816     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4273      1.00000
      2      -6.0206      1.00000
      3      -4.0415      1.00000
      4      -1.1623      1.00000
      5       1.7915      1.00000
      6       2.7615      0.26919
      7       4.0464     -0.00000
      8       4.7970     -0.00000
      9       5.6881     -0.00000
     10       5.9703     -0.00000
     11       6.6536     -0.00000
     12       7.7816     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4273      1.00000
      2      -6.0206      1.00000
      3      -4.0415      1.00000
      4      -1.1623      1.00000
      5       1.7915      1.00000
      6       2.7615      0.26919
      7       4.0464     -0.00000
      8       4.7970     -0.00000
      9       5.6881     -0.00000
     10       5.9703     -0.00000
     11       6.6536     -0.00000
     12       7.7816     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5428      1.00000
      2      -4.1309      1.00000
      3      -2.1759      1.00000
      4      -0.5984      1.00000
      5       0.4142      1.00000
      6       1.3468      1.00000
      7       2.9311     -0.03390
      8       3.7658     -0.00000
      9       4.4650     -0.00000
     10       5.4385     -0.00000
     11       6.2173     -0.00000
     12       7.6397     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5428      1.00000
      2      -4.1309      1.00000
      3      -2.1759      1.00000
      4      -0.5983      1.00000
      5       0.4142      1.00000
      6       1.3468      1.00000
      7       2.9311     -0.03390
      8       3.7658     -0.00000
      9       4.4650     -0.00000
     10       5.4385     -0.00000
     11       6.2173     -0.00000
     12       7.6397     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5428      1.00000
      2      -4.1309      1.00000
      3      -2.1759      1.00000
      4      -0.5984      1.00000
      5       0.4142      1.00000
      6       1.3468      1.00000
      7       2.9311     -0.03390
      8       3.7658     -0.00000
      9       4.4650     -0.00000
     10       5.4385     -0.00000
     11       6.2173     -0.00000
     12       7.6401     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5428      1.00000
      2      -4.1309      1.00000
      3      -2.1759      1.00000
      4      -0.5984      1.00000
      5       0.4142      1.00000
      6       1.3468      1.00000
      7       2.9311     -0.03390
      8       3.7658     -0.00000
      9       4.4650     -0.00000
     10       5.4385     -0.00000
     11       6.2173     -0.00000
     12       7.6400     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5428      1.00000
      2      -4.1309      1.00000
      3      -2.1759      1.00000
      4      -0.5984      1.00000
      5       0.4142      1.00000
      6       1.3468      1.00000
      7       2.9311     -0.03390
      8       3.7658     -0.00000
      9       4.4650     -0.00000
     10       5.4385     -0.00000
     11       6.2173     -0.00000
     12       7.6402     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5428      1.00000
      2      -4.1309      1.00000
      3      -2.1759      1.00000
      4      -0.5983      1.00000
      5       0.4142      1.00000
      6       1.3468      1.00000
      7       2.9311     -0.03390
      8       3.7658     -0.00000
      9       4.4650     -0.00000
     10       5.4385     -0.00000
     11       6.2173     -0.00000
     12       7.6399     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2598      1.00000
      2      -3.2189      1.00000
      3      -1.8830      1.00000
      4      -1.8408      1.00000
      5      -0.2243      1.00000
      6       0.6594      1.00000
      7       2.9044     -0.02472
      8       3.1428     -0.00413
      9       4.3062     -0.00000
     10       5.6314     -0.00000
     11       5.9953     -0.00000
     12       6.4654     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2598      1.00000
      2      -3.2189      1.00000
      3      -1.8830      1.00000
      4      -1.8408      1.00000
      5      -0.2243      1.00000
      6       0.6594      1.00000
      7       2.9044     -0.02472
      8       3.1428     -0.00413
      9       4.3062     -0.00000
     10       5.6314     -0.00000
     11       5.9953     -0.00000
     12       6.4654     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2598      1.00000
      2      -3.2189      1.00000
      3      -1.8830      1.00000
      4      -1.8408      1.00000
      5      -0.2243      1.00000
      6       0.6594      1.00000
      7       2.9044     -0.02472
      8       3.1428     -0.00413
      9       4.3062     -0.00000
     10       5.6314     -0.00000
     11       5.9953     -0.00000
     12       6.4654     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7527      1.00000
      2      -4.3401      1.00000
      3      -2.3743      1.00000
      4       0.3421      1.00000
      5       1.5625      1.00000
      6       1.8553      1.00000
      7       3.0148     -0.02551
      8       3.3034     -0.00010
      9       4.0368     -0.00000
     10       4.7951     -0.00000
     11       5.6257     -0.00000
     12       7.3283     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7527      1.00000
      2      -4.3401      1.00000
      3      -2.3743      1.00000
      4       0.3421      1.00000
      5       1.5625      1.00000
      6       1.8553      1.00000
      7       3.0148     -0.02551
      8       3.3034     -0.00010
      9       4.0368     -0.00000
     10       4.7951     -0.00000
     11       5.6257     -0.00000
     12       7.3283     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7527      1.00000
      2      -4.3401      1.00000
      3      -2.3743      1.00000
      4       0.3421      1.00000
      5       1.5625      1.00000
      6       1.8553      1.00000
      7       3.0148     -0.02551
      8       3.3034     -0.00010
      9       4.0368     -0.00000
     10       4.7951     -0.00000
     11       5.6257     -0.00000
     12       7.3283     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6573      1.00000
      2      -2.2551      1.00000
      3      -1.1664      1.00000
      4      -0.4580      1.00000
      5       0.3105      1.00000
      6       1.2247      1.00000
      7       2.1260      1.00017
      8       2.2981      1.00712
      9       3.5507     -0.00000
     10       4.8089     -0.00000
     11       5.4959     -0.00000
     12       5.7727     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6573      1.00000
      2      -2.2551      1.00000
      3      -1.1664      1.00000
      4      -0.4580      1.00000
      5       0.3105      1.00000
      6       1.2247      1.00000
      7       2.1260      1.00017
      8       2.2981      1.00712
      9       3.5507     -0.00000
     10       4.8089     -0.00000
     11       5.4959     -0.00000
     12       5.7727     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6573      1.00000
      2      -2.2551      1.00000
      3      -1.1664      1.00000
      4      -0.4580      1.00000
      5       0.3105      1.00000
      6       1.2247      1.00000
      7       2.1260      1.00017
      8       2.2981      1.00712
      9       3.5507     -0.00000
     10       4.8089     -0.00000
     11       5.4959     -0.00000
     12       5.7727     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6573      1.00000
      2      -2.2551      1.00000
      3      -1.1664      1.00000
      4      -0.4580      1.00000
      5       0.3105      1.00000
      6       1.2247      1.00000
      7       2.1260      1.00017
      8       2.2981      1.00712
      9       3.5507     -0.00000
     10       4.8089     -0.00000
     11       5.4959     -0.00000
     12       5.7727     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6573      1.00000
      2      -2.2551      1.00000
      3      -1.1664      1.00000
      4      -0.4580      1.00000
      5       0.3105      1.00000
      6       1.2247      1.00000
      7       2.1260      1.00017
      8       2.2981      1.00712
      9       3.5507     -0.00000
     10       4.8089     -0.00000
     11       5.4959     -0.00000
     12       5.7727     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6573      1.00000
      2      -2.2551      1.00000
      3      -1.1664      1.00000
      4      -0.4580      1.00000
      5       0.3105      1.00000
      6       1.2247      1.00000
      7       2.1260      1.00017
      8       2.2981      1.00712
      9       3.5507     -0.00000
     10       4.8089     -0.00000
     11       5.4959     -0.00000
     12       5.7727     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4198      1.00000
      2      -1.3436      1.00000
      3      -1.3435      1.00000
      4      -0.0659      1.00000
      5      -0.0565      1.00000
      6      -0.0188      1.00000
      7       1.6612      1.00000
      8       1.6620      1.00000
      9       3.1403     -0.00434
     10       4.9254     -0.00000
     11       5.3044     -0.00000
     12       5.3109     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.085  13.802   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.802  23.556   0.000  -0.004   0.000   0.000  -0.011   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.011  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.085  13.802   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.802  23.556   0.000  -0.004   0.000   0.000  -0.011   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.011  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
116.115 -62.018  -0.000  -0.188   0.000  -0.000  -0.007   0.000
-62.018  33.125   0.000   0.091  -0.000   0.000   0.005  -0.000
 -0.000   0.000   2.109   0.000  -0.000  -0.327  -0.000   0.000
 -0.188   0.091   0.000   1.653   0.000  -0.000  -0.254  -0.000
  0.000  -0.000  -0.000   0.000   2.109   0.000  -0.000  -0.327
 -0.000   0.000  -0.327  -0.000   0.000   0.051   0.000  -0.000
 -0.007   0.005  -0.000  -0.254  -0.000   0.000   0.039   0.000
  0.000  -0.000   0.000  -0.000  -0.327  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0014: real time      0.0015
    FORHF :  cpu time    263.2279: real time    265.1125
    FORNL :  cpu time      0.3729: real time      0.3784
    FORCOR:  cpu time      1.8835: real time      1.8942
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.863E-06 -.377E-06 0.157E+03   0.451E-13 0.328E-13 -.155E+03   -.120E-05 0.300E-06 -.108E+01
   0.150E-05 -.290E-05 0.536E+02   -.150E-12 -.935E-13 -.534E+02   -.156E-05 0.323E-05 -.211E+00
   0.119E-05 -.247E-05 -.533E+02   0.148E-12 0.886E-13 0.531E+02   -.121E-05 0.297E-05 0.186E+00
   0.334E-06 0.821E-06 -.157E+03   -.426E-13 -.230E-13 0.156E+03   -.293E-06 -.808E-06 0.114E+01
 -----------------------------------------------------------------------------------------------
   0.354E-05 -.556E-05 -.184E-01   0.721E-15 0.484E-14 0.000E+00   -.425E-05 0.569E-05 0.383E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000001      0.000000      0.033714
      1.42873      0.82488      2.35314        -0.000000     -0.000000     -0.008614
      2.85746      1.64976      4.63173         0.000000      0.000000     -0.011019
      0.00000      0.00000      6.97609        -0.000000     -0.000000     -0.014081
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000000      0.022615


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.94472897 eV

  energy  without entropy=      -10.94083374  energy(sigma->0) =      -10.94343056
 
 d Force = 0.3597563E-04[ 0.354E-04, 0.365E-04]  d Energy = 0.5084659E-04-0.149E-04
 d Force =-0.2248906E+00[-0.225E+00,-0.225E+00]  d Ewald  =-0.2248906E+00 0.162E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.8669: real time      1.8781


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.190E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  12.4906
 eigenvalue spectrum of G is 12.4906


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0054: real time      0.0730
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0494: real time      0.0497
    POTLOK:  cpu time      1.8671: real time      1.8789
    EDDIAG:  cpu time    320.7367: real time    323.3989
    CHARGE:  cpu time      0.2011: real time      0.2027
 writing wavefunctions
     LOOP+:  cpu time   2847.3606: real time   2870.9365


--------------------------------------- Iteration     16(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6453: real time      0.6509
    SETDIJ:  cpu time      1.2228: real time      1.2280
    TRIAL :  cpu time    320.0493: real time    322.6591
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2006: real time      0.2024
    --------------------------------------------
      LOOP:  cpu time    322.1282: real time    324.7513

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2162459E-02  (-0.9994697E-03)
 number of electron      12.0000000 magnetization      -0.0000037
 augmentation part       -0.0009685 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       285.63718195
  -Hartree energ DENC   =      -516.73543786
  -exchange      EXHF   =        26.54883185
  -V(xc)+E(xc)   XCENC  =       -66.87272221
  PAW double counting   =     81240.65044729   -81159.88803269
  entropy T*S    EENTRO =        -0.00380203
  eigenvalues    EBANDS =       -35.18845405
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94255990 eV

  energy without entropy =      -10.93875786  energy(sigma->0) =      -10.94129255
  exchange ACFDT corr.  =        -0.00496847  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6489
    SETDIJ:  cpu time      1.2216: real time      1.2269
    TRIAL :  cpu time    320.9721: real time    323.5962
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2016: real time      0.2033
    --------------------------------------------
      LOOP:  cpu time    323.0420: real time    325.6788

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8038604E-03  (-0.7937344E-03)
 number of electron      12.0000000 magnetization      -0.0000040
 augmentation part       -0.0009570 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       285.63718195
  -Hartree energ DENC   =      -517.01081394
  -exchange      EXHF   =        26.55115579
  -V(xc)+E(xc)   XCENC  =       -66.87193744
  PAW double counting   =     81243.95461344   -81163.19224918
  entropy T*S    EENTRO =        -0.00379591
  eigenvalues    EBANDS =       -34.91694550
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94336376 eV

  energy without entropy =      -10.93956785  energy(sigma->0) =      -10.94209845
  exchange ACFDT corr.  =        -0.00499998  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6491
    SETDIJ:  cpu time      1.2205: real time      1.2258
    TRIAL :  cpu time    320.7788: real time    323.3951
    CORREC:  cpu time      0.0030: real time      0.0031
    CHARGE:  cpu time      0.2009: real time      0.2028
    --------------------------------------------
      LOOP:  cpu time    322.8472: real time    325.4764

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6423675E-03  (-0.5200494E-03)
 number of electron      12.0000000 magnetization      -0.0000041
 augmentation part       -0.0009436 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       285.63718195
  -Hartree energ DENC   =      -517.21035834
  -exchange      EXHF   =        26.55317258
  -V(xc)+E(xc)   XCENC  =       -66.87124801
  PAW double counting   =     81248.77750948   -81168.01517882
  entropy T*S    EENTRO =        -0.00379187
  eigenvalues    EBANDS =       -34.72072222
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94400612 eV

  energy without entropy =      -10.94021425  energy(sigma->0) =      -10.94274217
  exchange ACFDT corr.  =        -0.00498706  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6440: real time      0.6496
    SETDIJ:  cpu time      1.2223: real time      1.2276
    TRIAL :  cpu time    320.4965: real time    323.1122
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2012: real time      0.2030
    --------------------------------------------
      LOOP:  cpu time    322.5675: real time    325.1960

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4168393E-03  (-0.2997984E-03)
 number of electron      12.0000000 magnetization      -0.0000041
 augmentation part       -0.0009305 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       285.63718195
  -Hartree energ DENC   =      -517.22812224
  -exchange      EXHF   =        26.55392123
  -V(xc)+E(xc)   XCENC  =       -66.87099267
  PAW double counting   =     81251.73038632   -81170.96795904
  entropy T*S    EENTRO =        -0.00378888
  eigenvalues    EBANDS =       -34.70447979
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94442296 eV

  energy without entropy =      -10.94063409  energy(sigma->0) =      -10.94316000
  exchange ACFDT corr.  =        -0.00497068  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6489
    SETDIJ:  cpu time      1.2216: real time      1.2269
    TRIAL :  cpu time    320.6587: real time    323.2853
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2003: real time      0.2020
    --------------------------------------------
      LOOP:  cpu time    322.7273: real time    325.3667

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2424336E-03  (-0.1776501E-03)
 number of electron      12.0000000 magnetization      -0.0000040
 augmentation part       -0.0009205 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       285.63718195
  -Hartree energ DENC   =      -517.15444792
  -exchange      EXHF   =        26.55379509
  -V(xc)+E(xc)   XCENC  =       -66.87104107
  PAW double counting   =     81253.65241013   -81172.88994841
  entropy T*S    EENTRO =        -0.00378538
  eigenvalues    EBANDS =       -34.77825945
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94466540 eV

  energy without entropy =      -10.94088002  energy(sigma->0) =      -10.94340360
  exchange ACFDT corr.  =        -0.00495425  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6490
    SETDIJ:  cpu time      1.2207: real time      1.2260
    TRIAL :  cpu time    320.1566: real time    322.7824
    CORREC:  cpu time      0.0030: real time      0.0031
    CHARGE:  cpu time      0.2012: real time      0.2029
    --------------------------------------------
      LOOP:  cpu time    322.2253: real time    324.8638

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1435211E-03  (-0.1047832E-03)
 number of electron      12.0000000 magnetization      -0.0000040
 augmentation part       -0.0009141 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       285.63718195
  -Hartree energ DENC   =      -517.10279220
  -exchange      EXHF   =        26.55349727
  -V(xc)+E(xc)   XCENC  =       -66.87115654
  PAW double counting   =     81254.60052448   -81173.83800902
  entropy T*S    EENTRO =        -0.00378108
  eigenvalues    EBANDS =       -34.82970263
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94480892 eV

  energy without entropy =      -10.94102783  energy(sigma->0) =      -10.94354856
  exchange ACFDT corr.  =        -0.00494787  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6492
    SETDIJ:  cpu time      1.2245: real time      1.2302
    TRIAL :  cpu time    320.6674: real time    323.2864
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2014: real time      0.2032
    --------------------------------------------
      LOOP:  cpu time    322.7405: real time    325.3726

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8670865E-04  (-0.6540561E-04)
 number of electron      12.0000000 magnetization      -0.0000040
 augmentation part       -0.0009106 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       285.63718195
  -Hartree energ DENC   =      -517.10335466
  -exchange      EXHF   =        26.55335920
  -V(xc)+E(xc)   XCENC  =       -66.87121976
  PAW double counting   =     81254.89273206   -81174.13017373
  entropy T*S    EENTRO =        -0.00377656
  eigenvalues    EBANDS =       -34.82907276
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94489563 eV

  energy without entropy =      -10.94111907  energy(sigma->0) =      -10.94363677
  exchange ACFDT corr.  =        -0.00494061  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6488
    SETDIJ:  cpu time      1.2245: real time      1.2299
    TRIAL :  cpu time    320.4490: real time    323.0660
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2009: real time      0.2026
    --------------------------------------------
      LOOP:  cpu time    322.5212: real time    325.1509

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5355923E-04  (-0.3801256E-04)
 number of electron      12.0000000 magnetization      -0.0000039
 augmentation part       -0.0009086 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       285.63718195
  -Hartree energ DENC   =      -517.12184138
  -exchange      EXHF   =        26.55334395
  -V(xc)+E(xc)   XCENC  =       -66.87123963
  PAW double counting   =     81254.72470458   -81173.96215498
  entropy T*S    EENTRO =        -0.00377243
  eigenvalues    EBANDS =       -34.81060026
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94494919 eV

  energy without entropy =      -10.94117675  energy(sigma->0) =      -10.94369171
  exchange ACFDT corr.  =        -0.00493414  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   9)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6491
    SETDIJ:  cpu time      1.2301: real time      1.2355
    TRIAL :  cpu time    320.7563: real time    323.3687
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2018: real time      0.2036
    --------------------------------------------
      LOOP:  cpu time    322.8351: real time    325.4604

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3253229E-04  (-0.2547029E-04)
 number of electron      12.0000000 magnetization      -0.0000039
 augmentation part       -0.0009067 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       285.63718195
  -Hartree energ DENC   =      -517.12690944
  -exchange      EXHF   =        26.55334228
  -V(xc)+E(xc)   XCENC  =       -66.87125162
  PAW double counting   =     81254.33579231   -81173.57324310
  entropy T*S    EENTRO =        -0.00376881
  eigenvalues    EBANDS =       -34.80555481
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94498172 eV

  energy without entropy =      -10.94121291  energy(sigma->0) =      -10.94372545
  exchange ACFDT corr.  =        -0.00492723  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  10)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6492
    SETDIJ:  cpu time      1.2267: real time      1.2320
    TRIAL :  cpu time    320.1144: real time    322.7242
    CORREC:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.2013: real time      0.2031
    --------------------------------------------
      LOOP:  cpu time    322.1896: real time    324.8122

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2197441E-04  (-0.1583997E-04)
 number of electron      12.0000000 magnetization      -0.0000039
 augmentation part       -0.0009041 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       285.63718195
  -Hartree energ DENC   =      -517.11807403
  -exchange      EXHF   =        26.55332674
  -V(xc)+E(xc)   XCENC  =       -66.87126402
  PAW double counting   =     81254.62192463   -81173.85937265
  entropy T*S    EENTRO =        -0.00376544
  eigenvalues    EBANDS =       -34.81439065
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94500369 eV

  energy without entropy =      -10.94123825  energy(sigma->0) =      -10.94374854
  exchange ACFDT corr.  =        -0.00492003  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  11)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6490
    SETDIJ:  cpu time      1.2276: real time      1.2329
    TRIAL :  cpu time    320.0202: real time    322.6456
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2001: real time      0.2026
    --------------------------------------------
      LOOP:  cpu time    322.0950: real time    324.7339

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1355261E-04  (-0.9510668E-05)
 number of electron      12.0000000 magnetization      -0.0000039
 augmentation part       -0.0009010 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       285.63718195
  -Hartree energ DENC   =      -517.10999239
  -exchange      EXHF   =        26.55333532
  -V(xc)+E(xc)   XCENC  =       -66.87126473
  PAW double counting   =     81256.59384984   -81175.83125929
  entropy T*S    EENTRO =        -0.00376219
  eigenvalues    EBANDS =       -34.82253565
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94501724 eV

  energy without entropy =      -10.94125505  energy(sigma->0) =      -10.94376318
  exchange ACFDT corr.  =        -0.00491322  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(  12)  ---------------------------------------


    POTLOK:  cpu time      0.6440: real time      0.6496
    SETDIJ:  cpu time      1.2285: real time      1.2338
    TRIAL :  cpu time    320.0271: real time    322.6295
    CORREC:  cpu time      0.0032: real time      0.0032
    EDDIAG:  cpu time    321.0736: real time    323.7374
    CHARGE:  cpu time      0.2012: real time      0.2029
    --------------------------------------------
      LOOP:  cpu time    643.1785: real time    648.4573

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8173462E-05  (-0.5721102E-05)
 number of electron      12.0000000 magnetization      -0.0000040
 augmentation part       -0.0008981 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       285.63718195
  -Hartree energ DENC   =      -517.11067197
  -exchange      EXHF   =        26.55344905
  -V(xc)+E(xc)   XCENC  =       -66.87124910
  PAW double counting   =     81260.30079710   -81179.53821853
  entropy T*S    EENTRO =        -0.00375913
  eigenvalues    EBANDS =       -34.82192099
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94502542 eV

  energy without entropy =      -10.94126628  energy(sigma->0) =      -10.94377237
  exchange ACFDT corr.  =        -0.00490727  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9506


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4479       2 -70.3497       3 -70.3481       4 -70.4461
 
 
 
 E-fermi :   2.7064     XC(G=0):  -4.7710     alpha+bet : -8.1680

 Fermi energy:         2.7063563862

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3960      1.00000
      2     -10.0079      1.00000
      3      -8.0367      1.00000
      4      -5.1613      1.00000
      5      -1.8899      1.00000
      6       2.1553      1.00033
      7       4.5274     -0.00000
      8       6.5293     -0.00000
      9       6.7303     -0.00000
     10      10.8484      0.00000
     11      10.8791      0.00000
     12      15.4966      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1880      1.00000
      2      -9.7990      1.00000
      3      -7.8266      1.00000
      4      -4.9469      1.00000
      5      -1.6803      1.00000
      6       2.3602      1.01695
      7       4.7046     -0.00000
      8       6.7021     -0.00000
      9       6.8990     -0.00000
     10      10.9801      0.00000
     11      11.0096      0.00000
     12      12.5924      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1880      1.00000
      2      -9.7990      1.00000
      3      -7.8266      1.00000
      4      -4.9469      1.00000
      5      -1.6803      1.00000
      6       2.3602      1.01695
      7       4.7046     -0.00000
      8       6.7021     -0.00000
      9       6.8990     -0.00000
     10      10.9801      0.00000
     11      11.0096      0.00000
     12      12.5924      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1880      1.00000
      2      -9.7990      1.00000
      3      -7.8266      1.00000
      4      -4.9469      1.00000
      5      -1.6803      1.00000
      6       2.3602      1.01695
      7       4.7046     -0.00000
      8       6.7021     -0.00000
      9       6.8990     -0.00000
     10      10.9801      0.00000
     11      11.0096      0.00000
     12      12.5924      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5637      1.00000
      2      -9.1721      1.00000
      3      -7.1961      1.00000
      4      -4.3052      1.00000
      5      -1.0540      1.00000
      6       2.9502     -0.03544
      7       5.2248     -0.00000
      8       7.1881     -0.00000
      9       7.3689     -0.00000
     10       9.0828      0.00000
     11      10.0722      0.00000
     12      11.4722      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5637      1.00000
      2      -9.1721      1.00000
      3      -7.1961      1.00000
      4      -4.3052      1.00000
      5      -1.0540      1.00000
      6       2.9502     -0.03544
      7       5.2248     -0.00000
      8       7.1881     -0.00000
      9       7.3689     -0.00000
     10       9.0828      0.00000
     11      10.0722      0.00000
     12      11.4718      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5637      1.00000
      2      -9.1721      1.00000
      3      -7.1961      1.00000
      4      -4.3052      1.00000
      5      -1.0540      1.00000
      6       2.9502     -0.03544
      7       5.2248     -0.00000
      8       7.1881     -0.00000
      9       7.3689     -0.00000
     10       9.0828      0.00000
     11      10.0722      0.00000
     12      11.4718      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5225      1.00000
      2      -8.1260      1.00000
      3      -6.1446      1.00000
      4      -3.2406      1.00000
      5      -0.0232      1.00000
      6       3.7972     -0.00000
      7       5.3758     -0.00000
      8       6.2471     -0.00000
      9       6.7465     -0.00000
     10       8.0988     -0.00000
     11       8.2413      0.00000
     12       8.6230      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5225      1.00000
      2      -8.1260      1.00000
      3      -6.1446      1.00000
      4      -3.2406      1.00000
      5      -0.0232      1.00000
      6       3.7972     -0.00000
      7       5.3758     -0.00000
      8       6.2471     -0.00000
      9       6.7465     -0.00000
     10       8.0988     -0.00000
     11       8.2413      0.00000
     12       8.6230      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5225      1.00000
      2      -8.1260      1.00000
      3      -6.1446      1.00000
      4      -3.2406      1.00000
      5      -0.0232      1.00000
      6       3.7972     -0.00000
      7       5.3758     -0.00000
      8       6.2471     -0.00000
      9       6.7465     -0.00000
     10       8.0988     -0.00000
     11       8.2413      0.00000
     12       8.6230      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0624      1.00000
      2      -6.6584      1.00000
      3      -4.6723      1.00000
      4      -1.7760      1.00000
      5       1.2084      1.00000
      6       2.1667      1.00046
      7       3.4682     -0.00000
      8       5.2358     -0.00000
      9       5.4340     -0.00000
     10       7.3856     -0.00000
     11       7.9073     -0.00000
     12      10.0329      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0624      1.00000
      2      -6.6584      1.00000
      3      -4.6723      1.00000
      4      -1.7760      1.00000
      5       1.2084      1.00000
      6       2.1667      1.00046
      7       3.4682     -0.00000
      8       5.2358     -0.00000
      9       5.4340     -0.00000
     10       7.3856     -0.00000
     11       7.9073     -0.00000
     12      10.1020      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0624      1.00000
      2      -6.6584      1.00000
      3      -4.6723      1.00000
      4      -1.7760      1.00000
      5       1.2084      1.00000
      6       2.1667      1.00046
      7       3.4682     -0.00000
      8       5.2358     -0.00000
      9       5.4340     -0.00000
     10       7.3856     -0.00000
     11       7.9073     -0.00000
     12      10.3479      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1798      1.00000
      2      -4.7691      1.00000
      3      -2.7997      1.00000
      4      -1.2225      1.00000
      5      -0.1859      1.00000
      6       0.7490      1.00000
      7       2.3822      1.02212
      8       3.3947     -0.00001
      9       5.1195     -0.00000
     10       6.9396     -0.00000
     11       7.8991     -0.00000
     12       9.8306      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1798      1.00000
      2      -4.7691      1.00000
      3      -2.7997      1.00000
      4      -1.2225      1.00000
      5      -0.1859      1.00000
      6       0.7490      1.00000
      7       2.3822      1.02212
      8       3.3947     -0.00001
      9       5.1195     -0.00000
     10       6.9396     -0.00000
     11       7.8991     -0.00000
     12       9.6300      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1798      1.00000
      2      -4.7691      1.00000
      3      -2.7997      1.00000
      4      -1.2225      1.00000
      5      -0.1859      1.00000
      6       0.7490      1.00000
      7       2.3822      1.02212
      8       3.3947     -0.00001
      9       5.1195     -0.00000
     10       6.9396     -0.00000
     11       7.8991     -0.00000
     12       9.4122      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8939      1.00000
      2      -3.8580      1.00000
      3      -2.5236      1.00000
      4      -2.4631      1.00000
      5      -0.8250      1.00000
      6       0.0385      1.00000
      7       2.4201      1.03058
      8       2.7942      0.16665
      9       5.2761     -0.00000
     10       5.7273     -0.00000
     11       8.5425      0.00000
     12       9.0855      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8939      1.00000
      2      -3.8580      1.00000
      3      -2.5236      1.00000
      4      -2.4631      1.00000
      5      -0.8250      1.00000
      6       0.0385      1.00000
      7       2.4201      1.03058
      8       2.7942      0.16665
      9       5.2761     -0.00000
     10       5.7273     -0.00000
     11       8.5425      0.00000
     12       9.1427      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8939      1.00000
      2      -3.8580      1.00000
      3      -2.5236      1.00000
      4      -2.4631      1.00000
      5      -0.8250      1.00000
      6       0.0385      1.00000
      7       2.4201      1.03058
      8       2.7942      0.16665
      9       5.2761     -0.00000
     10       5.7273     -0.00000
     11       8.5425      0.00000
     12       9.0714      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7718      1.00000
      2      -9.3811      1.00000
      3      -7.4063      1.00000
      4      -4.5189      1.00000
      5      -1.2623      1.00000
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      9       7.2243     -0.00000
     10      10.7120      0.00000
     11      10.7891      0.00000
     12      11.4125      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7718      1.00000
      2      -9.3811      1.00000
      3      -7.4063      1.00000
      4      -4.5189      1.00000
      5      -1.2623      1.00000
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      9       7.2243     -0.00000
     10      10.7120      0.00000
     11      10.7891      0.00000
     12      11.4145      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7718      1.00000
      2      -9.3811      1.00000
      3      -7.4063      1.00000
      4      -4.5189      1.00000
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     10      10.7120      0.00000
     11      10.7891      0.00000
     12      11.4126      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9391      1.00000
      2      -8.5446      1.00000
      3      -6.5653      1.00000
      4      -3.6655      1.00000
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      9       7.7393     -0.00000
     10       8.1592     -0.00000
     11       8.5458      0.00000
     12       9.5443      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9391      1.00000
      2      -8.5446      1.00000
      3      -6.5653      1.00000
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     10       8.1592     -0.00000
     11       8.5458      0.00000
     12       9.5443      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9391      1.00000
      2      -8.5446      1.00000
      3      -6.5653      1.00000
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     10       8.1592     -0.00000
     11       8.5458      0.00000
     12       9.5441      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9391      1.00000
      2      -8.5446      1.00000
      3      -6.5653      1.00000
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     10       8.1592     -0.00000
     11       8.5458      0.00000
     12       9.5443      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9391      1.00000
      2      -8.5446      1.00000
      3      -6.5653      1.00000
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     10       8.1592     -0.00000
     11       8.5458      0.00000
     12       9.5443      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9391      1.00000
      2      -8.5446      1.00000
      3      -6.5653      1.00000
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     10       8.1592     -0.00000
     11       8.5458      0.00000
     12       9.5451      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6887      1.00000
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      3      -5.3029      1.00000
      4      -2.3961      1.00000
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      8       5.3608     -0.00000
      9       6.7210     -0.00000
     10       7.0874     -0.00000
     11       8.1936      0.00000
     12       8.9489      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6887      1.00000
      2      -7.2877      1.00000
      3      -5.3029      1.00000
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      9       6.7210     -0.00000
     10       7.0874     -0.00000
     11       8.1936      0.00000
     12       8.9489      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6887      1.00000
      2      -7.2877      1.00000
      3      -5.3029      1.00000
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      9       6.7210     -0.00000
     10       7.0874     -0.00000
     11       8.1936      0.00000
     12       8.9489      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6887      1.00000
      2      -7.2877      1.00000
      3      -5.3029      1.00000
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      9       6.7210     -0.00000
     10       7.0874     -0.00000
     11       8.1936      0.00000
     12       8.9489      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6887      1.00000
      2      -7.2877      1.00000
      3      -5.3029      1.00000
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      9       6.7210     -0.00000
     10       7.0874     -0.00000
     11       8.1936      0.00000
     12       8.9489      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6887      1.00000
      2      -7.2877      1.00000
      3      -5.3029      1.00000
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      9       6.7210     -0.00000
     10       7.0874     -0.00000
     11       8.1936      0.00000
     12       8.9488      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0174      1.00000
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      3      -3.6244      1.00000
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     10       6.6493     -0.00000
     11       7.6136     -0.00000
     12       8.3663      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0174      1.00000
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     10       6.6493     -0.00000
     11       7.6136     -0.00000
     12       8.3668      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0174      1.00000
      2      -5.6084      1.00000
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     10       6.6493     -0.00000
     11       7.6136     -0.00000
     12       8.3668      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0174      1.00000
      2      -5.6084      1.00000
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      8       3.9522     -0.00000
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     10       6.6493     -0.00000
     11       7.6136     -0.00000
     12       8.3669      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0174      1.00000
      2      -5.6084      1.00000
      3      -3.6244      1.00000
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     10       6.6493     -0.00000
     11       7.6136     -0.00000
     12       8.3668      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0174      1.00000
      2      -5.6084      1.00000
      3      -3.6244      1.00000
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     10       6.6493     -0.00000
     11       7.6136     -0.00000
     12       8.3669      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9226      1.00000
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      3      -2.4203      1.00000
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     10       6.7171     -0.00000
     11       7.1610     -0.00000
     12       8.0684     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9226      1.00000
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      3      -2.4203      1.00000
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     10       6.7171     -0.00000
     11       7.1610     -0.00000
     12       8.0684     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9226      1.00000
      2      -3.5146      1.00000
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     10       6.7171     -0.00000
     11       7.1610     -0.00000
     12       8.0684     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9226      1.00000
      2      -3.5146      1.00000
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     10       6.7171     -0.00000
     11       7.1610     -0.00000
     12       8.0684     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9226      1.00000
      2      -3.5146      1.00000
      3      -2.4203      1.00000
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     10       6.7171     -0.00000
     11       7.1610     -0.00000
     12       8.0684     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9226      1.00000
      2      -3.5146      1.00000
      3      -2.4203      1.00000
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      8       3.9470     -0.00000
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     10       6.7171     -0.00000
     11       7.1610     -0.00000
     12       8.0684     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8973      1.00000
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      3      -5.5132      1.00000
      4      -2.6053      1.00000
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     10       7.1912     -0.00000
     11       7.3253     -0.00000
     12       8.7130      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8973      1.00000
      2      -7.4974      1.00000
      3      -5.5132      1.00000
      4      -2.6053      1.00000
      5       0.5871      1.00000
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      8       6.1647     -0.00000
      9       6.8400     -0.00000
     10       7.1912     -0.00000
     11       7.3253     -0.00000
     12       8.7129      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8973      1.00000
      2      -7.4974      1.00000
      3      -5.5132      1.00000
      4      -2.6053      1.00000
      5       0.5871      1.00000
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      8       6.1647     -0.00000
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     10       7.1912     -0.00000
     11       7.3253     -0.00000
     12       8.7130      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4359      1.00000
      2      -6.0283      1.00000
      3      -4.0417      1.00000
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     10       5.9737     -0.00000
     11       6.6550     -0.00000
     12       7.7840     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4359      1.00000
      2      -6.0283      1.00000
      3      -4.0417      1.00000
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      5       1.7913      1.00000
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      9       5.6855     -0.00000
     10       5.9737     -0.00000
     11       6.6550     -0.00000
     12       7.7840     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4359      1.00000
      2      -6.0283      1.00000
      3      -4.0417      1.00000
      4      -1.1543      1.00000
      5       1.7913      1.00000
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      8       4.7903     -0.00000
      9       5.6855     -0.00000
     10       5.9737     -0.00000
     11       6.6550     -0.00000
     12       7.7840     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4359      1.00000
      2      -6.0283      1.00000
      3      -4.0417      1.00000
      4      -1.1543      1.00000
      5       1.7913      1.00000
      6       2.7544      0.30106
      7       4.0387     -0.00000
      8       4.7903     -0.00000
      9       5.6855     -0.00000
     10       5.9737     -0.00000
     11       6.6550     -0.00000
     12       7.7840     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4359      1.00000
      2      -6.0283      1.00000
      3      -4.0417      1.00000
      4      -1.1543      1.00000
      5       1.7913      1.00000
      6       2.7544      0.30106
      7       4.0387     -0.00000
      8       4.7903     -0.00000
      9       5.6855     -0.00000
     10       5.9737     -0.00000
     11       6.6550     -0.00000
     12       7.7840     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4359      1.00000
      2      -6.0283      1.00000
      3      -4.0417      1.00000
      4      -1.1543      1.00000
      5       1.7913      1.00000
      6       2.7544      0.30106
      7       4.0387     -0.00000
      8       4.7903     -0.00000
      9       5.6855     -0.00000
     10       5.9737     -0.00000
     11       6.6550     -0.00000
     12       7.7840     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5517      1.00000
      2      -4.1389      1.00000
      3      -2.1766      1.00000
      4      -0.6072      1.00000
      5       0.4138      1.00000
      6       1.3460      1.00000
      7       2.9303     -0.03352
      8       3.7649     -0.00000
      9       4.4607     -0.00000
     10       5.4379     -0.00000
     11       6.2176     -0.00000
     12       7.6421     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5517      1.00000
      2      -4.1389      1.00000
      3      -2.1766      1.00000
      4      -0.6072      1.00000
      5       0.4138      1.00000
      6       1.3460      1.00000
      7       2.9303     -0.03352
      8       3.7649     -0.00000
      9       4.4607     -0.00000
     10       5.4379     -0.00000
     11       6.2176     -0.00000
     12       7.6419     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5517      1.00000
      2      -4.1389      1.00000
      3      -2.1766      1.00000
      4      -0.6072      1.00000
      5       0.4138      1.00000
      6       1.3460      1.00000
      7       2.9303     -0.03352
      8       3.7649     -0.00000
      9       4.4607     -0.00000
     10       5.4379     -0.00000
     11       6.2176     -0.00000
     12       7.6417     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5517      1.00000
      2      -4.1389      1.00000
      3      -2.1766      1.00000
      4      -0.6072      1.00000
      5       0.4138      1.00000
      6       1.3460      1.00000
      7       2.9303     -0.03352
      8       3.7649     -0.00000
      9       4.4607     -0.00000
     10       5.4379     -0.00000
     11       6.2176     -0.00000
     12       7.6417     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5517      1.00000
      2      -4.1389      1.00000
      3      -2.1766      1.00000
      4      -0.6072      1.00000
      5       0.4138      1.00000
      6       1.3460      1.00000
      7       2.9303     -0.03352
      8       3.7649     -0.00000
      9       4.4607     -0.00000
     10       5.4379     -0.00000
     11       6.2176     -0.00000
     12       7.6418     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5517      1.00000
      2      -4.1389      1.00000
      3      -2.1766      1.00000
      4      -0.6072      1.00000
      5       0.4138      1.00000
      6       1.3460      1.00000
      7       2.9303     -0.03352
      8       3.7649     -0.00000
      9       4.4607     -0.00000
     10       5.4379     -0.00000
     11       6.2176     -0.00000
     12       7.6416     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2695      1.00000
      2      -3.2279      1.00000
      3      -1.8913      1.00000
      4      -1.8490      1.00000
      5      -0.2254      1.00000
      6       0.6596      1.00000
      7       2.9096     -0.02675
      8       3.1479     -0.00387
      9       4.3023     -0.00000
     10       5.6267     -0.00000
     11       5.9962     -0.00000
     12       6.4683     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2695      1.00000
      2      -3.2279      1.00000
      3      -1.8913      1.00000
      4      -1.8490      1.00000
      5      -0.2254      1.00000
      6       0.6596      1.00000
      7       2.9096     -0.02675
      8       3.1479     -0.00387
      9       4.3023     -0.00000
     10       5.6267     -0.00000
     11       5.9962     -0.00000
     12       6.4683     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2695      1.00000
      2      -3.2279      1.00000
      3      -1.8913      1.00000
      4      -1.8490      1.00000
      5      -0.2254      1.00000
      6       0.6596      1.00000
      7       2.9096     -0.02675
      8       3.1479     -0.00387
      9       4.3023     -0.00000
     10       5.6267     -0.00000
     11       5.9962     -0.00000
     12       6.4683     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7615      1.00000
      2      -4.3481      1.00000
      3      -2.3749      1.00000
      4       0.3478      1.00000
      5       1.5537      1.00000
      6       1.8469      1.00000
      7       3.0077     -0.02735
      8       3.2963     -0.00012
      9       4.0379     -0.00000
     10       4.7943     -0.00000
     11       5.6263     -0.00000
     12       7.3382     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7615      1.00000
      2      -4.3481      1.00000
      3      -2.3749      1.00000
      4       0.3478      1.00000
      5       1.5537      1.00000
      6       1.8469      1.00000
      7       3.0077     -0.02735
      8       3.2963     -0.00012
      9       4.0379     -0.00000
     10       4.7943     -0.00000
     11       5.6263     -0.00000
     12       7.3382     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7615      1.00000
      2      -4.3481      1.00000
      3      -2.3749      1.00000
      4       0.3478      1.00000
      5       1.5537      1.00000
      6       1.8469      1.00000
      7       3.0077     -0.02735
      8       3.2963     -0.00012
      9       4.0379     -0.00000
     10       4.7943     -0.00000
     11       5.6263     -0.00000
     12       7.3382     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6664      1.00000
      2      -2.2633      1.00000
      3      -1.1758      1.00000
      4      -0.4607      1.00000
      5       0.3043      1.00000
      6       1.2162      1.00000
      7       2.1261      1.00016
      8       2.2944      1.00656
      9       3.5533     -0.00000
     10       4.8099     -0.00000
     11       5.5029     -0.00000
     12       5.7754     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6664      1.00000
      2      -2.2633      1.00000
      3      -1.1758      1.00000
      4      -0.4607      1.00000
      5       0.3043      1.00000
      6       1.2162      1.00000
      7       2.1261      1.00016
      8       2.2944      1.00656
      9       3.5533     -0.00000
     10       4.8099     -0.00000
     11       5.5029     -0.00000
     12       5.7754     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6664      1.00000
      2      -2.2633      1.00000
      3      -1.1758      1.00000
      4      -0.4607      1.00000
      5       0.3043      1.00000
      6       1.2162      1.00000
      7       2.1261      1.00016
      8       2.2944      1.00656
      9       3.5533     -0.00000
     10       4.8099     -0.00000
     11       5.5029     -0.00000
     12       5.7754     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6664      1.00000
      2      -2.2633      1.00000
      3      -1.1758      1.00000
      4      -0.4607      1.00000
      5       0.3043      1.00000
      6       1.2162      1.00000
      7       2.1261      1.00016
      8       2.2944      1.00656
      9       3.5533     -0.00000
     10       4.8099     -0.00000
     11       5.5029     -0.00000
     12       5.7754     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6664      1.00000
      2      -2.2633      1.00000
      3      -1.1758      1.00000
      4      -0.4607      1.00000
      5       0.3043      1.00000
      6       1.2162      1.00000
      7       2.1261      1.00016
      8       2.2944      1.00656
      9       3.5533     -0.00000
     10       4.8099     -0.00000
     11       5.5029     -0.00000
     12       5.7754     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6664      1.00000
      2      -2.2633      1.00000
      3      -1.1758      1.00000
      4      -0.4607      1.00000
      5       0.3043      1.00000
      6       1.2162      1.00000
      7       2.1261      1.00016
      8       2.2944      1.00656
      9       3.5533     -0.00000
     10       4.8099     -0.00000
     11       5.5029     -0.00000
     12       5.7754     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4296      1.00000
      2      -1.3527      1.00000
      3      -1.3525      1.00000
      4      -0.0732      1.00000
      5      -0.0659      1.00000
      6      -0.0272      1.00000
      7       1.6604      1.00000
      8       1.6610      1.00000
      9       3.1413     -0.00436
     10       4.9309     -0.00000
     11       5.3147     -0.00000
     12       5.3197     -0.00000
 Fermi energy:         2.7063563862

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3960      1.00000
      2     -10.0079      1.00000
      3      -8.0367      1.00000
      4      -5.1613      1.00000
      5      -1.8899      1.00000
      6       2.1553      1.00033
      7       4.5274     -0.00000
      8       6.5293     -0.00000
      9       6.7303     -0.00000
     10      10.8484      0.00000
     11      10.8791      0.00000
     12      15.4947      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1880      1.00000
      2      -9.7990      1.00000
      3      -7.8266      1.00000
      4      -4.9469      1.00000
      5      -1.6803      1.00000
      6       2.3602      1.01695
      7       4.7046     -0.00000
      8       6.7021     -0.00000
      9       6.8990     -0.00000
     10      10.9801      0.00000
     11      11.0096      0.00000
     12      12.5924      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1880      1.00000
      2      -9.7990      1.00000
      3      -7.8266      1.00000
      4      -4.9469      1.00000
      5      -1.6803      1.00000
      6       2.3602      1.01695
      7       4.7046     -0.00000
      8       6.7021     -0.00000
      9       6.8990     -0.00000
     10      10.9801      0.00000
     11      11.0096      0.00000
     12      12.5924      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1880      1.00000
      2      -9.7990      1.00000
      3      -7.8266      1.00000
      4      -4.9469      1.00000
      5      -1.6803      1.00000
      6       2.3602      1.01695
      7       4.7046     -0.00000
      8       6.7021     -0.00000
      9       6.8990     -0.00000
     10      10.9801      0.00000
     11      11.0096      0.00000
     12      12.5924      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5637      1.00000
      2      -9.1721      1.00000
      3      -7.1961      1.00000
      4      -4.3052      1.00000
      5      -1.0540      1.00000
      6       2.9502     -0.03544
      7       5.2248     -0.00000
      8       7.1881     -0.00000
      9       7.3689     -0.00000
     10       9.0828      0.00000
     11      10.0722      0.00000
     12      11.4717      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5637      1.00000
      2      -9.1721      1.00000
      3      -7.1961      1.00000
      4      -4.3052      1.00000
      5      -1.0540      1.00000
      6       2.9502     -0.03544
      7       5.2248     -0.00000
      8       7.1881     -0.00000
      9       7.3689     -0.00000
     10       9.0828      0.00000
     11      10.0722      0.00000
     12      11.4717      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5637      1.00000
      2      -9.1721      1.00000
      3      -7.1961      1.00000
      4      -4.3052      1.00000
      5      -1.0540      1.00000
      6       2.9502     -0.03544
      7       5.2248     -0.00000
      8       7.1881     -0.00000
      9       7.3689     -0.00000
     10       9.0828      0.00000
     11      10.0722      0.00000
     12      11.4717      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5225      1.00000
      2      -8.1260      1.00000
      3      -6.1446      1.00000
      4      -3.2406      1.00000
      5      -0.0232      1.00000
      6       3.7972     -0.00000
      7       5.3758     -0.00000
      8       6.2471     -0.00000
      9       6.7465     -0.00000
     10       8.0988     -0.00000
     11       8.2413      0.00000
     12       8.6230      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5225      1.00000
      2      -8.1260      1.00000
      3      -6.1446      1.00000
      4      -3.2406      1.00000
      5      -0.0232      1.00000
      6       3.7972     -0.00000
      7       5.3758     -0.00000
      8       6.2471     -0.00000
      9       6.7465     -0.00000
     10       8.0988     -0.00000
     11       8.2412      0.00000
     12       8.6230      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5225      1.00000
      2      -8.1260      1.00000
      3      -6.1446      1.00000
      4      -3.2406      1.00000
      5      -0.0232      1.00000
      6       3.7972     -0.00000
      7       5.3758     -0.00000
      8       6.2471     -0.00000
      9       6.7465     -0.00000
     10       8.0988     -0.00000
     11       8.2413      0.00000
     12       8.6230      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0625      1.00000
      2      -6.6584      1.00000
      3      -4.6723      1.00000
      4      -1.7760      1.00000
      5       1.2084      1.00000
      6       2.1667      1.00046
      7       3.4682     -0.00000
      8       5.2358     -0.00000
      9       5.4340     -0.00000
     10       7.3856     -0.00000
     11       7.9073     -0.00000
     12       9.3799      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0625      1.00000
      2      -6.6584      1.00000
      3      -4.6723      1.00000
      4      -1.7760      1.00000
      5       1.2084      1.00000
      6       2.1667      1.00046
      7       3.4682     -0.00000
      8       5.2358     -0.00000
      9       5.4340     -0.00000
     10       7.3856     -0.00000
     11       7.9073     -0.00000
     12       9.9176      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0625      1.00000
      2      -6.6584      1.00000
      3      -4.6723      1.00000
      4      -1.7760      1.00000
      5       1.2084      1.00000
      6       2.1667      1.00046
      7       3.4682     -0.00000
      8       5.2358     -0.00000
      9       5.4340     -0.00000
     10       7.3856     -0.00000
     11       7.9073     -0.00000
     12       9.3584      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1798      1.00000
      2      -4.7692      1.00000
      3      -2.7997      1.00000
      4      -1.2225      1.00000
      5      -0.1859      1.00000
      6       0.7490      1.00000
      7       2.3822      1.02212
      8       3.3947     -0.00001
      9       5.1195     -0.00000
     10       6.9396     -0.00000
     11       7.8991     -0.00000
     12       9.7006      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1798      1.00000
      2      -4.7692      1.00000
      3      -2.7997      1.00000
      4      -1.2225      1.00000
      5      -0.1859      1.00000
      6       0.7490      1.00000
      7       2.3822      1.02212
      8       3.3947     -0.00001
      9       5.1195     -0.00000
     10       6.9396     -0.00000
     11       7.8991     -0.00000
     12       9.0345      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1798      1.00000
      2      -4.7692      1.00000
      3      -2.7997      1.00000
      4      -1.2225      1.00000
      5      -0.1859      1.00000
      6       0.7490      1.00000
      7       2.3822      1.02212
      8       3.3947     -0.00001
      9       5.1195     -0.00000
     10       6.9396     -0.00000
     11       7.8991     -0.00000
     12       9.4654      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8939      1.00000
      2      -3.8580      1.00000
      3      -2.5236      1.00000
      4      -2.4631      1.00000
      5      -0.8250      1.00000
      6       0.0385      1.00000
      7       2.4201      1.03058
      8       2.7942      0.16667
      9       5.2761     -0.00000
     10       5.7273     -0.00000
     11       8.5425      0.00000
     12       9.0718      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8939      1.00000
      2      -3.8580      1.00000
      3      -2.5236      1.00000
      4      -2.4631      1.00000
      5      -0.8250      1.00000
      6       0.0385      1.00000
      7       2.4201      1.03058
      8       2.7942      0.16667
      9       5.2761     -0.00000
     10       5.7273     -0.00000
     11       8.5425      0.00000
     12       9.0724      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8939      1.00000
      2      -3.8580      1.00000
      3      -2.5236      1.00000
      4      -2.4631      1.00000
      5      -0.8250      1.00000
      6       0.0385      1.00000
      7       2.4201      1.03058
      8       2.7942      0.16667
      9       5.2761     -0.00000
     10       5.7273     -0.00000
     11       8.5425      0.00000
     12       9.0713      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7718      1.00000
      2      -9.3811      1.00000
      3      -7.4063      1.00000
      4      -4.5189      1.00000
      5      -1.2623      1.00000
      6       2.7580      0.29402
      7       5.0543     -0.00000
      8       7.0397     -0.00000
      9       7.2243     -0.00000
     10      10.7120      0.00000
     11      10.7891      0.00000
     12      11.4128      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7718      1.00000
      2      -9.3811      1.00000
      3      -7.4063      1.00000
      4      -4.5189      1.00000
      5      -1.2623      1.00000
      6       2.7580      0.29402
      7       5.0543     -0.00000
      8       7.0397     -0.00000
      9       7.2243     -0.00000
     10      10.7120      0.00000
     11      10.7891      0.00000
     12      11.4127      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7718      1.00000
      2      -9.3811      1.00000
      3      -7.4063      1.00000
      4      -4.5189      1.00000
      5      -1.2623      1.00000
      6       2.7580      0.29402
      7       5.0543     -0.00000
      8       7.0397     -0.00000
      9       7.2243     -0.00000
     10      10.7120      0.00000
     11      10.7891      0.00000
     12      11.4146      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9391      1.00000
      2      -8.5446      1.00000
      3      -6.5653      1.00000
      4      -3.6655      1.00000
      5      -0.4321      1.00000
      6       3.5032     -0.00000
      7       5.7080     -0.00000
      8       7.1422     -0.00000
      9       7.7393     -0.00000
     10       8.1592     -0.00000
     11       8.5458      0.00000
     12       9.5441      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9391      1.00000
      2      -8.5446      1.00000
      3      -6.5653      1.00000
      4      -3.6655      1.00000
      5      -0.4321      1.00000
      6       3.5032     -0.00000
      7       5.7080     -0.00000
      8       7.1422     -0.00000
      9       7.7393     -0.00000
     10       8.1592     -0.00000
     11       8.5458      0.00000
     12       9.5441      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9391      1.00000
      2      -8.5446      1.00000
      3      -6.5653      1.00000
      4      -3.6655      1.00000
      5      -0.4321      1.00000
      6       3.5032     -0.00000
      7       5.7080     -0.00000
      8       7.1422     -0.00000
      9       7.7393     -0.00000
     10       8.1592     -0.00000
     11       8.5458      0.00000
     12       9.5441      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9391      1.00000
      2      -8.5446      1.00000
      3      -6.5653      1.00000
      4      -3.6655      1.00000
      5      -0.4321      1.00000
      6       3.5032     -0.00000
      7       5.7080     -0.00000
      8       7.1422     -0.00000
      9       7.7393     -0.00000
     10       8.1592     -0.00000
     11       8.5458      0.00000
     12       9.5441      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9391      1.00000
      2      -8.5446      1.00000
      3      -6.5653      1.00000
      4      -3.6655      1.00000
      5      -0.4321      1.00000
      6       3.5032     -0.00000
      7       5.7080     -0.00000
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      9       7.7393     -0.00000
     10       8.1592     -0.00000
     11       8.5458      0.00000
     12       9.5441      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9391      1.00000
      2      -8.5446      1.00000
      3      -6.5653      1.00000
      4      -3.6655      1.00000
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      8       7.1422     -0.00000
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     10       8.1592     -0.00000
     11       8.5458      0.00000
     12       9.5441      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6887      1.00000
      2      -7.2877      1.00000
      3      -5.3029      1.00000
      4      -2.3961      1.00000
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      8       5.3608     -0.00000
      9       6.7210     -0.00000
     10       7.0874     -0.00000
     11       8.1936      0.00000
     12       8.9468      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6887      1.00000
      2      -7.2877      1.00000
      3      -5.3029      1.00000
      4      -2.3961      1.00000
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      8       5.3608     -0.00000
      9       6.7210     -0.00000
     10       7.0874     -0.00000
     11       8.1936      0.00000
     12       8.9468      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6887      1.00000
      2      -7.2877      1.00000
      3      -5.3029      1.00000
      4      -2.3961      1.00000
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      8       5.3608     -0.00000
      9       6.7210     -0.00000
     10       7.0874     -0.00000
     11       8.1936      0.00000
     12       8.9468      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6887      1.00000
      2      -7.2877      1.00000
      3      -5.3029      1.00000
      4      -2.3961      1.00000
      5       0.7750      1.00000
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      8       5.3608     -0.00000
      9       6.7210     -0.00000
     10       7.0874     -0.00000
     11       8.1936      0.00000
     12       8.9468      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6887      1.00000
      2      -7.2877      1.00000
      3      -5.3029      1.00000
      4      -2.3961      1.00000
      5       0.7750      1.00000
      6       3.6265     -0.00000
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      8       5.3608     -0.00000
      9       6.7210     -0.00000
     10       7.0874     -0.00000
     11       8.1936      0.00000
     12       8.9468      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6887      1.00000
      2      -7.2877      1.00000
      3      -5.3029      1.00000
      4      -2.3961      1.00000
      5       0.7750      1.00000
      6       3.6265     -0.00000
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      8       5.3608     -0.00000
      9       6.7210     -0.00000
     10       7.0874     -0.00000
     11       8.1936      0.00000
     12       8.9468      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0174      1.00000
      2      -5.6084      1.00000
      3      -3.6244      1.00000
      4      -0.8033      1.00000
      5       0.5036      1.00000
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      8       3.9522     -0.00000
      9       6.0620     -0.00000
     10       6.6493     -0.00000
     11       7.6135     -0.00000
     12       8.3274      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0174      1.00000
      2      -5.6084      1.00000
      3      -3.6244      1.00000
      4      -0.8033      1.00000
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      6       1.9356      1.00000
      7       2.7124      0.47380
      8       3.9522     -0.00000
      9       6.0620     -0.00000
     10       6.6493     -0.00000
     11       7.6135     -0.00000
     12       8.3274      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0174      1.00000
      2      -5.6084      1.00000
      3      -3.6244      1.00000
      4      -0.8033      1.00000
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      8       3.9522     -0.00000
      9       6.0620     -0.00000
     10       6.6493     -0.00000
     11       7.6135     -0.00000
     12       8.3275      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0174      1.00000
      2      -5.6084      1.00000
      3      -3.6244      1.00000
      4      -0.8033      1.00000
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      8       3.9522     -0.00000
      9       6.0620     -0.00000
     10       6.6493     -0.00000
     11       7.6135     -0.00000
     12       8.3278      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0174      1.00000
      2      -5.6084      1.00000
      3      -3.6244      1.00000
      4      -0.8033      1.00000
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      8       3.9522     -0.00000
      9       6.0620     -0.00000
     10       6.6493     -0.00000
     11       7.6135     -0.00000
     12       8.3277      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0174      1.00000
      2      -5.6084      1.00000
      3      -3.6244      1.00000
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      8       3.9522     -0.00000
      9       6.0620     -0.00000
     10       6.6493     -0.00000
     11       7.6135     -0.00000
     12       8.3275      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9226      1.00000
      2      -3.5146      1.00000
      3      -2.4203      1.00000
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     10       6.7171     -0.00000
     11       7.1610     -0.00000
     12       8.0684     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9226      1.00000
      2      -3.5146      1.00000
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     10       6.7171     -0.00000
     11       7.1610     -0.00000
     12       8.0684     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9226      1.00000
      2      -3.5146      1.00000
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     10       6.7171     -0.00000
     11       7.1610     -0.00000
     12       8.0684     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9226      1.00000
      2      -3.5146      1.00000
      3      -2.4203      1.00000
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     10       6.7171     -0.00000
     11       7.1610     -0.00000
     12       8.0684     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9226      1.00000
      2      -3.5146      1.00000
      3      -2.4203      1.00000
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     10       6.7171     -0.00000
     11       7.1610     -0.00000
     12       8.0684     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9226      1.00000
      2      -3.5146      1.00000
      3      -2.4203      1.00000
      4      -1.6665      1.00000
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     10       6.7171     -0.00000
     11       7.1610     -0.00000
     12       8.0684     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8973      1.00000
      2      -7.4974      1.00000
      3      -5.5132      1.00000
      4      -2.6053      1.00000
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      9       6.8400     -0.00000
     10       7.1912     -0.00000
     11       7.3253     -0.00000
     12       8.7129      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8973      1.00000
      2      -7.4974      1.00000
      3      -5.5132      1.00000
      4      -2.6053      1.00000
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      9       6.8400     -0.00000
     10       7.1912     -0.00000
     11       7.3253     -0.00000
     12       8.7129      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8973      1.00000
      2      -7.4974      1.00000
      3      -5.5132      1.00000
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      5       0.5870      1.00000
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     10       7.1912     -0.00000
     11       7.3253     -0.00000
     12       8.7130      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4359      1.00000
      2      -6.0283      1.00000
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      9       5.6854     -0.00000
     10       5.9737     -0.00000
     11       6.6550     -0.00000
     12       7.7840     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4359      1.00000
      2      -6.0283      1.00000
      3      -4.0417      1.00000
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      5       1.7913      1.00000
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      9       5.6854     -0.00000
     10       5.9737     -0.00000
     11       6.6550     -0.00000
     12       7.7840     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4359      1.00000
      2      -6.0283      1.00000
      3      -4.0417      1.00000
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      5       1.7913      1.00000
      6       2.7544      0.30107
      7       4.0387     -0.00000
      8       4.7903     -0.00000
      9       5.6854     -0.00000
     10       5.9737     -0.00000
     11       6.6550     -0.00000
     12       7.7840     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4359      1.00000
      2      -6.0283      1.00000
      3      -4.0417      1.00000
      4      -1.1543      1.00000
      5       1.7913      1.00000
      6       2.7544      0.30107
      7       4.0387     -0.00000
      8       4.7903     -0.00000
      9       5.6854     -0.00000
     10       5.9737     -0.00000
     11       6.6550     -0.00000
     12       7.7840     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4359      1.00000
      2      -6.0283      1.00000
      3      -4.0417      1.00000
      4      -1.1543      1.00000
      5       1.7913      1.00000
      6       2.7544      0.30107
      7       4.0387     -0.00000
      8       4.7903     -0.00000
      9       5.6854     -0.00000
     10       5.9737     -0.00000
     11       6.6550     -0.00000
     12       7.7840     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4359      1.00000
      2      -6.0283      1.00000
      3      -4.0417      1.00000
      4      -1.1543      1.00000
      5       1.7913      1.00000
      6       2.7544      0.30107
      7       4.0387     -0.00000
      8       4.7903     -0.00000
      9       5.6854     -0.00000
     10       5.9737     -0.00000
     11       6.6550     -0.00000
     12       7.7840     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5517      1.00000
      2      -4.1389      1.00000
      3      -2.1766      1.00000
      4      -0.6072      1.00000
      5       0.4138      1.00000
      6       1.3460      1.00000
      7       2.9303     -0.03351
      8       3.7649     -0.00000
      9       4.4606     -0.00000
     10       5.4379     -0.00000
     11       6.2176     -0.00000
     12       7.6423     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5517      1.00000
      2      -4.1389      1.00000
      3      -2.1766      1.00000
      4      -0.6072      1.00000
      5       0.4138      1.00000
      6       1.3460      1.00000
      7       2.9303     -0.03351
      8       3.7649     -0.00000
      9       4.4606     -0.00000
     10       5.4379     -0.00000
     11       6.2176     -0.00000
     12       7.6423     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5517      1.00000
      2      -4.1389      1.00000
      3      -2.1766      1.00000
      4      -0.6072      1.00000
      5       0.4138      1.00000
      6       1.3460      1.00000
      7       2.9303     -0.03351
      8       3.7649     -0.00000
      9       4.4606     -0.00000
     10       5.4379     -0.00000
     11       6.2176     -0.00000
     12       7.6425     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5517      1.00000
      2      -4.1389      1.00000
      3      -2.1766      1.00000
      4      -0.6072      1.00000
      5       0.4138      1.00000
      6       1.3460      1.00000
      7       2.9303     -0.03351
      8       3.7649     -0.00000
      9       4.4606     -0.00000
     10       5.4379     -0.00000
     11       6.2176     -0.00000
     12       7.6425     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5517      1.00000
      2      -4.1389      1.00000
      3      -2.1766      1.00000
      4      -0.6072      1.00000
      5       0.4138      1.00000
      6       1.3460      1.00000
      7       2.9303     -0.03351
      8       3.7649     -0.00000
      9       4.4606     -0.00000
     10       5.4379     -0.00000
     11       6.2176     -0.00000
     12       7.6426     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5517      1.00000
      2      -4.1389      1.00000
      3      -2.1766      1.00000
      4      -0.6072      1.00000
      5       0.4138      1.00000
      6       1.3460      1.00000
      7       2.9303     -0.03351
      8       3.7649     -0.00000
      9       4.4606     -0.00000
     10       5.4379     -0.00000
     11       6.2176     -0.00000
     12       7.6424     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2695      1.00000
      2      -3.2279      1.00000
      3      -1.8913      1.00000
      4      -1.8490      1.00000
      5      -0.2254      1.00000
      6       0.6596      1.00000
      7       2.9096     -0.02675
      8       3.1479     -0.00387
      9       4.3023     -0.00000
     10       5.6267     -0.00000
     11       5.9962     -0.00000
     12       6.4683     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2695      1.00000
      2      -3.2279      1.00000
      3      -1.8913      1.00000
      4      -1.8490      1.00000
      5      -0.2254      1.00000
      6       0.6596      1.00000
      7       2.9096     -0.02675
      8       3.1479     -0.00387
      9       4.3023     -0.00000
     10       5.6267     -0.00000
     11       5.9962     -0.00000
     12       6.4683     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2695      1.00000
      2      -3.2279      1.00000
      3      -1.8913      1.00000
      4      -1.8490      1.00000
      5      -0.2254      1.00000
      6       0.6596      1.00000
      7       2.9096     -0.02675
      8       3.1479     -0.00387
      9       4.3023     -0.00000
     10       5.6267     -0.00000
     11       5.9962     -0.00000
     12       6.4683     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7615      1.00000
      2      -4.3481      1.00000
      3      -2.3749      1.00000
      4       0.3478      1.00000
      5       1.5536      1.00000
      6       1.8469      1.00000
      7       3.0077     -0.02735
      8       3.2963     -0.00012
      9       4.0379     -0.00000
     10       4.7943     -0.00000
     11       5.6263     -0.00000
     12       7.3382     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7615      1.00000
      2      -4.3481      1.00000
      3      -2.3749      1.00000
      4       0.3478      1.00000
      5       1.5536      1.00000
      6       1.8469      1.00000
      7       3.0077     -0.02735
      8       3.2963     -0.00012
      9       4.0379     -0.00000
     10       4.7943     -0.00000
     11       5.6263     -0.00000
     12       7.3382     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7615      1.00000
      2      -4.3481      1.00000
      3      -2.3749      1.00000
      4       0.3478      1.00000
      5       1.5536      1.00000
      6       1.8469      1.00000
      7       3.0077     -0.02735
      8       3.2963     -0.00012
      9       4.0379     -0.00000
     10       4.7943     -0.00000
     11       5.6263     -0.00000
     12       7.3382     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6664      1.00000
      2      -2.2633      1.00000
      3      -1.1758      1.00000
      4      -0.4607      1.00000
      5       0.3042      1.00000
      6       1.2162      1.00000
      7       2.1261      1.00016
      8       2.2944      1.00656
      9       3.5533     -0.00000
     10       4.8099     -0.00000
     11       5.5029     -0.00000
     12       5.7754     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6664      1.00000
      2      -2.2633      1.00000
      3      -1.1758      1.00000
      4      -0.4607      1.00000
      5       0.3043      1.00000
      6       1.2162      1.00000
      7       2.1261      1.00016
      8       2.2944      1.00656
      9       3.5533     -0.00000
     10       4.8099     -0.00000
     11       5.5029     -0.00000
     12       5.7754     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6665      1.00000
      2      -2.2633      1.00000
      3      -1.1758      1.00000
      4      -0.4607      1.00000
      5       0.3042      1.00000
      6       1.2162      1.00000
      7       2.1261      1.00016
      8       2.2944      1.00656
      9       3.5533     -0.00000
     10       4.8099     -0.00000
     11       5.5029     -0.00000
     12       5.7754     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6665      1.00000
      2      -2.2633      1.00000
      3      -1.1758      1.00000
      4      -0.4607      1.00000
      5       0.3042      1.00000
      6       1.2162      1.00000
      7       2.1261      1.00016
      8       2.2944      1.00656
      9       3.5533     -0.00000
     10       4.8099     -0.00000
     11       5.5029     -0.00000
     12       5.7754     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6664      1.00000
      2      -2.2633      1.00000
      3      -1.1758      1.00000
      4      -0.4607      1.00000
      5       0.3042      1.00000
      6       1.2162      1.00000
      7       2.1261      1.00016
      8       2.2944      1.00656
      9       3.5533     -0.00000
     10       4.8099     -0.00000
     11       5.5029     -0.00000
     12       5.7754     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6664      1.00000
      2      -2.2633      1.00000
      3      -1.1758      1.00000
      4      -0.4607      1.00000
      5       0.3042      1.00000
      6       1.2162      1.00000
      7       2.1261      1.00016
      8       2.2944      1.00656
      9       3.5533     -0.00000
     10       4.8099     -0.00000
     11       5.5029     -0.00000
     12       5.7754     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4296      1.00000
      2      -1.3527      1.00000
      3      -1.3525      1.00000
      4      -0.0732      1.00000
      5      -0.0659      1.00000
      6      -0.0272      1.00000
      7       1.6604      1.00000
      8       1.6610      1.00000
      9       3.1413     -0.00436
     10       4.9309     -0.00000
     11       5.3147     -0.00000
     12       5.3197     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.085  13.802   0.000  -0.002  -0.000   0.000  -0.007  -0.000
 13.802  23.556   0.000  -0.004  -0.000   0.000  -0.011  -0.000
  0.000   0.000   1.879   0.000   0.000   5.468   0.000   0.000
 -0.002  -0.004   0.000   1.880  -0.000   0.000   5.471  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468   0.000   0.000  15.774   0.000   0.000
 -0.007  -0.011   0.000   5.471  -0.000   0.000  15.782  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.085  13.802   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.802  23.556   0.000  -0.004   0.000   0.000  -0.011   0.000
  0.000   0.000   1.879   0.000   0.000   5.468   0.000   0.000
 -0.002  -0.004   0.000   1.880  -0.000   0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468   0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.011   0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
116.126 -62.024  -0.000  -0.188  -0.000   0.000  -0.007  -0.000
-62.024  33.128   0.000   0.091   0.000  -0.000   0.005  -0.000
 -0.000   0.000   2.110   0.000  -0.000  -0.327  -0.000   0.000
 -0.188   0.091   0.000   1.658   0.000  -0.000  -0.255  -0.000
 -0.000   0.000  -0.000   0.000   2.110   0.000  -0.000  -0.327
  0.000  -0.000  -0.327  -0.000   0.000   0.051  -0.000  -0.000
 -0.007   0.005  -0.000  -0.255  -0.000  -0.000   0.039   0.000
 -0.000  -0.000   0.000  -0.000  -0.327  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0014: real time      0.0015
    FORHF :  cpu time    263.0620: real time    264.9377
    FORNL :  cpu time      0.3728: real time      0.3778
    FORCOR:  cpu time      1.8787: real time      1.8899
    OFIELD:  cpu time      0.0005: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.522E-07 -.172E-05 0.157E+03   0.456E-13 0.316E-13 -.156E+03   0.262E-06 0.178E-05 -.109E+01
   0.933E-06 -.283E-05 0.536E+02   -.154E-12 -.939E-13 -.534E+02   -.842E-06 0.272E-05 -.202E+00
   -.314E-05 0.233E-05 -.534E+02   0.154E-12 0.931E-13 0.532E+02   0.289E-05 -.243E-05 0.177E+00
   0.152E-05 -.245E-05 -.157E+03   -.451E-13 -.260E-13 0.156E+03   -.161E-05 0.197E-05 0.114E+01
 -----------------------------------------------------------------------------------------------
   -.335E-06 -.460E-05 -.882E-02   0.721E-15 0.484E-14 0.284E-13   0.702E-06 0.404E-05 0.216E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000      0.029449
      1.42873      0.82488      2.34866         0.000000     -0.000000      0.001660
      2.85746      1.64976      4.62483        -0.000001     -0.000000     -0.016827
      0.00000      0.00000      6.96688         0.000001      0.000000     -0.014282
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.014442


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.94502542 eV

  energy  without entropy=      -10.94126628  energy(sigma->0) =      -10.94377237
 
 d Force = 0.2422248E-03[ 0.240E-03, 0.244E-03]  d Energy = 0.2964522E-03-0.542E-04
 d Force =-0.1562673E+01[-0.156E+01,-0.156E+01]  d Ewald  =-0.1562673E+01 0.535E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.8683: real time      1.8796


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.236E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.6047
 eigenvalue spectrum of G is  0.6047


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0054: real time      0.0950
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0495: real time      0.0498
    POTLOK:  cpu time      1.8705: real time      1.8827
    EDDIAG:  cpu time    320.6865: real time    323.3522
    CHARGE:  cpu time      0.2009: real time      0.2026
 writing wavefunctions
     LOOP+:  cpu time   4781.8306: real time   4821.2802


--------------------------------------- Iteration     17(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6522: real time      0.6577
    SETDIJ:  cpu time      1.2263: real time      1.2317
    TRIAL :  cpu time    320.4766: real time    323.0834
    CORREC:  cpu time      0.0031: real time      0.0032
    CHARGE:  cpu time      0.2016: real time      0.2034
    --------------------------------------------
      LOOP:  cpu time    322.5664: real time    325.1872

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1562062E-02  (-0.7723815E-03)
 number of electron      12.0000000 magnetization      -0.0000038
 augmentation part       -0.0009564 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       284.43591125
  -Hartree energ DENC   =      -516.28061429
  -exchange      EXHF   =        26.54742548
  -V(xc)+E(xc)   XCENC  =       -66.87314212
  PAW double counting   =     81211.65840307   -81130.89525903
  entropy T*S    EENTRO =        -0.00383292
  eigenvalues    EBANDS =       -34.44178008
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94345518 eV

  energy without entropy =      -10.93962226  energy(sigma->0) =      -10.94217754
  exchange ACFDT corr.  =        -0.00490938  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6489
    SETDIJ:  cpu time      1.2308: real time      1.2361
    TRIAL :  cpu time    320.3332: real time    322.9442
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2013: real time      0.2030
    --------------------------------------------
      LOOP:  cpu time    322.4122: real time    325.0359

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5503613E-03  (-0.5070641E-03)
 number of electron      12.0000000 magnetization      -0.0000039
 augmentation part       -0.0009554 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       284.43591125
  -Hartree energ DENC   =      -516.00531706
  -exchange      EXHF   =        26.54519472
  -V(xc)+E(xc)   XCENC  =       -66.87388373
  PAW double counting   =     81207.06273083   -81126.29955216
  entropy T*S    EENTRO =        -0.00383403
  eigenvalues    EBANDS =       -34.71468964
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94400554 eV

  energy without entropy =      -10.94017151  energy(sigma->0) =      -10.94272753
  exchange ACFDT corr.  =        -0.00489726  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6491
    SETDIJ:  cpu time      1.2283: real time      1.2335
    TRIAL :  cpu time    320.4928: real time    323.0988
    CORREC:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.2014: real time      0.2031
    --------------------------------------------
      LOOP:  cpu time    322.5695: real time    325.1881

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3766128E-03  (-0.3266705E-03)
 number of electron      12.0000000 magnetization      -0.0000038
 augmentation part       -0.0009616 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       284.43591125
  -Hartree energ DENC   =      -515.81226282
  -exchange      EXHF   =        26.54329666
  -V(xc)+E(xc)   XCENC  =       -66.87451708
  PAW double counting   =     81203.19621700   -81122.43301281
  entropy T*S    EENTRO =        -0.00383642
  eigenvalues    EBANDS =       -34.90561348
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94438216 eV

  energy without entropy =      -10.94054573  energy(sigma->0) =      -10.94310335
  exchange ACFDT corr.  =        -0.00488952  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6438: real time      0.6494
    SETDIJ:  cpu time      1.2263: real time      1.2315
    TRIAL :  cpu time    320.2866: real time    322.9127
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2009: real time      0.2025
    --------------------------------------------
      LOOP:  cpu time    322.3611: real time    324.9997

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2277578E-03  (-0.1468008E-03)
 number of electron      12.0000000 magnetization      -0.0000036
 augmentation part       -0.0009703 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       284.43591125
  -Hartree energ DENC   =      -515.81779287
  -exchange      EXHF   =        26.54279953
  -V(xc)+E(xc)   XCENC  =       -66.87469364
  PAW double counting   =     81201.56014585   -81120.79698558
  entropy T*S    EENTRO =        -0.00383866
  eigenvalues    EBANDS =       -34.89959117
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94460991 eV

  energy without entropy =      -10.94077125  energy(sigma->0) =      -10.94333036
  exchange ACFDT corr.  =        -0.00489873  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6437: real time      0.6493
    SETDIJ:  cpu time      1.2245: real time      1.2298
    TRIAL :  cpu time    320.3303: real time    322.9396
    CORREC:  cpu time      0.0029: real time      0.0030
    CHARGE:  cpu time      0.2009: real time      0.2026
    --------------------------------------------
      LOOP:  cpu time    322.4029: real time    325.0249

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1027227E-03  (-0.7123976E-04)
 number of electron      12.0000000 magnetization      -0.0000035
 augmentation part       -0.0009764 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       284.43591125
  -Hartree energ DENC   =      -515.90759741
  -exchange      EXHF   =        26.54318548
  -V(xc)+E(xc)   XCENC  =       -66.87457492
  PAW double counting   =     81203.11282250   -81122.34971523
  entropy T*S    EENTRO =        -0.00384041
  eigenvalues    EBANDS =       -34.81033880
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94471264 eV

  energy without entropy =      -10.94087222  energy(sigma->0) =      -10.94343250
  exchange ACFDT corr.  =        -0.00491161  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6444: real time      0.6500
    SETDIJ:  cpu time      1.2241: real time      1.2298
    TRIAL :  cpu time    320.6483: real time    323.2660
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2006: real time      0.2023
    --------------------------------------------
      LOOP:  cpu time    322.7212: real time    325.3520

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4617804E-04  (-0.2981645E-04)
 number of electron      12.0000000 magnetization      -0.0000034
 augmentation part       -0.0009789 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       284.43591125
  -Hartree energ DENC   =      -515.96013669
  -exchange      EXHF   =        26.54362039
  -V(xc)+E(xc)   XCENC  =       -66.87442867
  PAW double counting   =     81207.41686677   -81126.65383755
  entropy T*S    EENTRO =        -0.00384203
  eigenvalues    EBANDS =       -34.75834705
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94475881 eV

  energy without entropy =      -10.94091678  energy(sigma->0) =      -10.94347814
  exchange ACFDT corr.  =        -0.00491832  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6443: real time      0.6501
    SETDIJ:  cpu time      1.2341: real time      1.2398
    TRIAL :  cpu time    320.6367: real time    323.2441
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2013: real time      0.2031
    --------------------------------------------
      LOOP:  cpu time    322.7201: real time    325.3407

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2123983E-04  (-0.1906550E-04)
 number of electron      12.0000000 magnetization      -0.0000033
 augmentation part       -0.0009784 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       284.43591125
  -Hartree energ DENC   =      -515.95404387
  -exchange      EXHF   =        26.54377086
  -V(xc)+E(xc)   XCENC  =       -66.87437149
  PAW double counting   =     81212.77636945   -81132.01334789
  entropy T*S    EENTRO =        -0.00384360
  eigenvalues    EBANDS =       -34.76465949
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94478005 eV

  energy without entropy =      -10.94093645  energy(sigma->0) =      -10.94349885
  exchange ACFDT corr.  =        -0.00491893  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6432: real time      0.6488
    SETDIJ:  cpu time      1.2342: real time      1.2396
    TRIAL :  cpu time    320.4099: real time    323.0344
    CORREC:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.2017: real time      0.2036
    --------------------------------------------
      LOOP:  cpu time    322.4928: real time    325.1301

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1322929E-04  (-0.1052414E-04)
 number of electron      12.0000000 magnetization      -0.0000032
 augmentation part       -0.0009764 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       284.43591125
  -Hartree energ DENC   =      -515.93085659
  -exchange      EXHF   =        26.54374100
  -V(xc)+E(xc)   XCENC  =       -66.87437503
  PAW double counting   =     81218.70574037   -81137.94272014
  entropy T*S    EENTRO =        -0.00384511
  eigenvalues    EBANDS =       -34.78782370
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94479328 eV

  energy without entropy =      -10.94094817  energy(sigma->0) =      -10.94351158
  exchange ACFDT corr.  =        -0.00491843  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   9)  ---------------------------------------


    POTLOK:  cpu time      0.6438: real time      0.6494
    SETDIJ:  cpu time      1.2334: real time      1.2387
    TRIAL :  cpu time    320.4763: real time    323.0750
    CORREC:  cpu time      0.0030: real time      0.0030
    EDDIAG:  cpu time    321.2729: real time    323.9498
    CHARGE:  cpu time      0.2010: real time      0.2027
    --------------------------------------------
      LOOP:  cpu time    643.8311: real time    649.1194

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8529227E-05  (-0.8645267E-05)
 number of electron      12.0000000 magnetization      -0.0000031
 augmentation part       -0.0009738 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       284.43591125
  -Hartree energ DENC   =      -515.92429028
  -exchange      EXHF   =        26.54367467
  -V(xc)+E(xc)   XCENC  =       -66.87438660
  PAW double counting   =     81224.87987542   -81144.11683541
  entropy T*S    EENTRO =        -0.00384655
  eigenvalues    EBANDS =       -34.79436023
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94480181 eV

  energy without entropy =      -10.94095526  energy(sigma->0) =      -10.94351963
  exchange ACFDT corr.  =        -0.00492012  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   1.0259


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4436       2 -70.3520       3 -70.3532       4 -70.4488
 
 
 
 E-fermi :   2.7068     XC(G=0):  -4.7721     alpha+bet : -8.1680

 Fermi energy:         2.7067724785

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3905      1.00000
      2     -10.0019      1.00000
      3      -8.0368      1.00000
      4      -5.1680      1.00000
      5      -1.8930      1.00000
      6       2.1432      1.00026
      7       4.5239     -0.00000
      8       6.5277     -0.00000
      9       6.7270     -0.00000
     10      10.8508      0.00000
     11      10.8735      0.00000
     12      15.5013      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1825      1.00000
      2      -9.7930      1.00000
      3      -7.8266      1.00000
      4      -4.9536      1.00000
      5      -1.6833      1.00000
      6       2.3484      1.01511
      7       4.7012     -0.00000
      8       6.7005     -0.00000
      9       6.8958     -0.00000
     10      10.9782      0.00000
     11      11.0090      0.00000
     12      12.5969      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1825      1.00000
      2      -9.7930      1.00000
      3      -7.8266      1.00000
      4      -4.9536      1.00000
      5      -1.6833      1.00000
      6       2.3484      1.01511
      7       4.7012     -0.00000
      8       6.7005     -0.00000
      9       6.8958     -0.00000
     10      10.9782      0.00000
     11      11.0090      0.00000
     12      12.5969      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1825      1.00000
      2      -9.7930      1.00000
      3      -7.8266      1.00000
      4      -4.9536      1.00000
      5      -1.6833      1.00000
      6       2.3484      1.01511
      7       4.7012     -0.00000
      8       6.7005     -0.00000
      9       6.8958     -0.00000
     10      10.9782      0.00000
     11      11.0090      0.00000
     12      12.5969      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5581      1.00000
      2      -9.1660      1.00000
      3      -7.1961      1.00000
      4      -4.3118      1.00000
      5      -1.0568      1.00000
      6       2.9393     -0.03498
      7       5.2216     -0.00000
      8       7.1871     -0.00000
      9       7.3665     -0.00000
     10       9.0875      0.00000
     11      10.0777      0.00000
     12      11.4609      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5581      1.00000
      2      -9.1660      1.00000
      3      -7.1961      1.00000
      4      -4.3117      1.00000
      5      -1.0568      1.00000
      6       2.9393     -0.03498
      7       5.2216     -0.00000
      8       7.1871     -0.00000
      9       7.3665     -0.00000
     10       9.0875      0.00000
     11      10.0777      0.00000
     12      11.4607      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5581      1.00000
      2      -9.1660      1.00000
      3      -7.1961      1.00000
      4      -4.3118      1.00000
      5      -1.0568      1.00000
      6       2.9393     -0.03498
      7       5.2216     -0.00000
      8       7.1871     -0.00000
      9       7.3665     -0.00000
     10       9.0875      0.00000
     11      10.0777      0.00000
     12      11.4607      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5168      1.00000
      2      -8.1197      1.00000
      3      -6.1445      1.00000
      4      -3.2470      1.00000
      5      -0.0256      1.00000
      6       3.7892     -0.00000
      7       5.3795     -0.00000
      8       6.2459     -0.00000
      9       6.7520     -0.00000
     10       8.0980     -0.00000
     11       8.2402      0.00000
     12       8.6212      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5168      1.00000
      2      -8.1197      1.00000
      3      -6.1445      1.00000
      4      -3.2470      1.00000
      5      -0.0256      1.00000
      6       3.7892     -0.00000
      7       5.3795     -0.00000
      8       6.2459     -0.00000
      9       6.7520     -0.00000
     10       8.0980     -0.00000
     11       8.2402      0.00000
     12       8.6212      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5168      1.00000
      2      -8.1197      1.00000
      3      -6.1445      1.00000
      4      -3.2470      1.00000
      5      -0.0256      1.00000
      6       3.7892     -0.00000
      7       5.3795     -0.00000
      8       6.2459     -0.00000
      9       6.7520     -0.00000
     10       8.0980     -0.00000
     11       8.2402      0.00000
     12       8.6212      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0566      1.00000
      2      -6.6520      1.00000
      3      -4.6719      1.00000
      4      -1.7821      1.00000
      5       1.2083      1.00000
      6       2.1715      1.00053
      7       3.4745     -0.00000
      8       5.2343     -0.00000
      9       5.4271     -0.00000
     10       7.3832     -0.00000
     11       7.9017     -0.00000
     12       9.8943      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0566      1.00000
      2      -6.6520      1.00000
      3      -4.6719      1.00000
      4      -1.7821      1.00000
      5       1.2083      1.00000
      6       2.1715      1.00053
      7       3.4745     -0.00000
      8       5.2343     -0.00000
      9       5.4271     -0.00000
     10       7.3832     -0.00000
     11       7.9017     -0.00000
     12       9.9723      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0566      1.00000
      2      -6.6520      1.00000
      3      -4.6719      1.00000
      4      -1.7821      1.00000
      5       1.2083      1.00000
      6       2.1715      1.00053
      7       3.4745     -0.00000
      8       5.2343     -0.00000
      9       5.4271     -0.00000
     10       7.3832     -0.00000
     11       7.9017     -0.00000
     12      10.3395      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1737      1.00000
      2      -4.7625      1.00000
      3      -2.7991      1.00000
      4      -1.2164      1.00000
      5      -0.1853      1.00000
      6       0.7497      1.00000
      7       2.3825      1.02227
      8       3.3926     -0.00001
      9       5.1137     -0.00000
     10       6.9311     -0.00000
     11       7.8966     -0.00000
     12       9.8106      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1737      1.00000
      2      -4.7625      1.00000
      3      -2.7991      1.00000
      4      -1.2164      1.00000
      5      -0.1853      1.00000
      6       0.7497      1.00000
      7       2.3825      1.02227
      8       3.3926     -0.00001
      9       5.1137     -0.00000
     10       6.9311     -0.00000
     11       7.8966     -0.00000
     12       9.5299      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1737      1.00000
      2      -4.7625      1.00000
      3      -2.7991      1.00000
      4      -1.2164      1.00000
      5      -0.1853      1.00000
      6       0.7497      1.00000
      7       2.3825      1.02227
      8       3.3926     -0.00001
      9       5.1137     -0.00000
     10       6.9311     -0.00000
     11       7.8966     -0.00000
     12       9.2633      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8871      1.00000
      2      -3.8518      1.00000
      3      -2.5169      1.00000
      4      -2.4562      1.00000
      5      -0.8240      1.00000
      6       0.0384      1.00000
      7       2.4153      1.02963
      8       2.7868      0.18322
      9       5.2751     -0.00000
     10       5.7238     -0.00000
     11       8.5337      0.00000
     12       9.0750      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8871      1.00000
      2      -3.8518      1.00000
      3      -2.5169      1.00000
      4      -2.4562      1.00000
      5      -0.8240      1.00000
      6       0.0384      1.00000
      7       2.4153      1.02963
      8       2.7868      0.18322
      9       5.2751     -0.00000
     10       5.7238     -0.00000
     11       8.5337      0.00000
     12       9.1085      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8871      1.00000
      2      -3.8518      1.00000
      3      -2.5169      1.00000
      4      -2.4562      1.00000
      5      -0.8240      1.00000
      6       0.0384      1.00000
      7       2.4153      1.02963
      8       2.7868      0.18322
      9       5.2751     -0.00000
     10       5.7238     -0.00000
     11       8.5337      0.00000
     12       9.0672      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7663      1.00000
      2      -9.3750      1.00000
      3      -7.4063      1.00000
      4      -4.5255      1.00000
      5      -1.2652      1.00000
      6       2.7467      0.32794
      7       5.0511     -0.00000
      8       7.0383     -0.00000
      9       7.2214     -0.00000
     10      10.7151      0.00000
     11      10.7955      0.00000
     12      11.4116      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7663      1.00000
      2      -9.3750      1.00000
      3      -7.4063      1.00000
      4      -4.5255      1.00000
      5      -1.2652      1.00000
      6       2.7467      0.32794
      7       5.0511     -0.00000
      8       7.0383     -0.00000
      9       7.2214     -0.00000
     10      10.7151      0.00000
     11      10.7955      0.00000
     12      11.4137      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7663      1.00000
      2      -9.3750      1.00000
      3      -7.4063      1.00000
      4      -4.5255      1.00000
      5      -1.2652      1.00000
      6       2.7467      0.32794
      7       5.0511     -0.00000
      8       7.0383     -0.00000
      9       7.2214     -0.00000
     10      10.7151      0.00000
     11      10.7955      0.00000
     12      11.4119      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9335      1.00000
      2      -8.5384      1.00000
      3      -6.5652      1.00000
      4      -3.6719      1.00000
      5      -0.4347      1.00000
      6       3.4934     -0.00000
      7       5.7053     -0.00000
      8       7.1469     -0.00000
      9       7.7383     -0.00000
     10       8.1574     -0.00000
     11       8.5521      0.00000
     12       9.5491      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9335      1.00000
      2      -8.5384      1.00000
      3      -6.5652      1.00000
      4      -3.6719      1.00000
      5      -0.4347      1.00000
      6       3.4934     -0.00000
      7       5.7053     -0.00000
      8       7.1469     -0.00000
      9       7.7383     -0.00000
     10       8.1574     -0.00000
     11       8.5521      0.00000
     12       9.5491      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9335      1.00000
      2      -8.5384      1.00000
      3      -6.5652      1.00000
      4      -3.6719      1.00000
      5      -0.4347      1.00000
      6       3.4934     -0.00000
      7       5.7053     -0.00000
      8       7.1469     -0.00000
      9       7.7383     -0.00000
     10       8.1574     -0.00000
     11       8.5521      0.00000
     12       9.5490      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9335      1.00000
      2      -8.5384      1.00000
      3      -6.5652      1.00000
      4      -3.6719      1.00000
      5      -0.4347      1.00000
      6       3.4934     -0.00000
      7       5.7053     -0.00000
      8       7.1469     -0.00000
      9       7.7383     -0.00000
     10       8.1574     -0.00000
     11       8.5521      0.00000
     12       9.5491      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9335      1.00000
      2      -8.5384      1.00000
      3      -6.5652      1.00000
      4      -3.6719      1.00000
      5      -0.4347      1.00000
      6       3.4934     -0.00000
      7       5.7053     -0.00000
      8       7.1469     -0.00000
      9       7.7383     -0.00000
     10       8.1574     -0.00000
     11       8.5521      0.00000
     12       9.5490      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9335      1.00000
      2      -8.5384      1.00000
      3      -6.5652      1.00000
      4      -3.6719      1.00000
      5      -0.4347      1.00000
      6       3.4934     -0.00000
      7       5.7053     -0.00000
      8       7.1469     -0.00000
      9       7.7383     -0.00000
     10       8.1574     -0.00000
     11       8.5521      0.00000
     12       9.5496      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6829      1.00000
      2      -7.2814      1.00000
      3      -5.3026      1.00000
      4      -2.4023      1.00000
      5       0.7729      1.00000
      6       3.6309     -0.00000
      7       4.7507     -0.00000
      8       5.3626     -0.00000
      9       6.7192     -0.00000
     10       7.0878     -0.00000
     11       8.1984      0.00000
     12       8.9413      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6829      1.00000
      2      -7.2814      1.00000
      3      -5.3026      1.00000
      4      -2.4023      1.00000
      5       0.7729      1.00000
      6       3.6309     -0.00000
      7       4.7507     -0.00000
      8       5.3626     -0.00000
      9       6.7192     -0.00000
     10       7.0878     -0.00000
     11       8.1984      0.00000
     12       8.9413      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6829      1.00000
      2      -7.2814      1.00000
      3      -5.3026      1.00000
      4      -2.4023      1.00000
      5       0.7729      1.00000
      6       3.6309     -0.00000
      7       4.7507     -0.00000
      8       5.3626     -0.00000
      9       6.7192     -0.00000
     10       7.0878     -0.00000
     11       8.1984      0.00000
     12       8.9413      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6829      1.00000
      2      -7.2814      1.00000
      3      -5.3026      1.00000
      4      -2.4023      1.00000
      5       0.7729      1.00000
      6       3.6309     -0.00000
      7       4.7507     -0.00000
      8       5.3626     -0.00000
      9       6.7192     -0.00000
     10       7.0878     -0.00000
     11       8.1984      0.00000
     12       8.9413      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6829      1.00000
      2      -7.2814      1.00000
      3      -5.3026      1.00000
      4      -2.4023      1.00000
      5       0.7729      1.00000
      6       3.6309     -0.00000
      7       4.7507     -0.00000
      8       5.3626     -0.00000
      9       6.7192     -0.00000
     10       7.0878     -0.00000
     11       8.1984      0.00000
     12       8.9413      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6829      1.00000
      2      -7.2814      1.00000
      3      -5.3026      1.00000
      4      -2.4023      1.00000
      5       0.7729      1.00000
      6       3.6309     -0.00000
      7       4.7507     -0.00000
      8       5.3626     -0.00000
      9       6.7192     -0.00000
     10       7.0878     -0.00000
     11       8.1984      0.00000
     12       8.9412      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0114      1.00000
      2      -5.6019      1.00000
      3      -3.6240      1.00000
      4      -0.8084      1.00000
      5       0.5096      1.00000
      6       1.9407      1.00000
      7       2.7121      0.47430
      8       3.9526     -0.00000
      9       6.0558     -0.00000
     10       6.6432     -0.00000
     11       7.6169     -0.00000
     12       8.3416      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0114      1.00000
      2      -5.6019      1.00000
      3      -3.6240      1.00000
      4      -0.8084      1.00000
      5       0.5096      1.00000
      6       1.9407      1.00000
      7       2.7121      0.47431
      8       3.9526     -0.00000
      9       6.0558     -0.00000
     10       6.6432     -0.00000
     11       7.6169     -0.00000
     12       8.3418      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0114      1.00000
      2      -5.6019      1.00000
      3      -3.6240      1.00000
      4      -0.8084      1.00000
      5       0.5096      1.00000
      6       1.9407      1.00000
      7       2.7121      0.47430
      8       3.9526     -0.00000
      9       6.0558     -0.00000
     10       6.6432     -0.00000
     11       7.6169     -0.00000
     12       8.3418      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0114      1.00000
      2      -5.6019      1.00000
      3      -3.6240      1.00000
      4      -0.8084      1.00000
      5       0.5096      1.00000
      6       1.9407      1.00000
      7       2.7121      0.47430
      8       3.9526     -0.00000
      9       6.0558     -0.00000
     10       6.6432     -0.00000
     11       7.6169     -0.00000
     12       8.3418      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0114      1.00000
      2      -5.6019      1.00000
      3      -3.6240      1.00000
      4      -0.8084      1.00000
      5       0.5096      1.00000
      6       1.9407      1.00000
      7       2.7121      0.47430
      8       3.9526     -0.00000
      9       6.0558     -0.00000
     10       6.6432     -0.00000
     11       7.6169     -0.00000
     12       8.3418      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0114      1.00000
      2      -5.6019      1.00000
      3      -3.6240      1.00000
      4      -0.8084      1.00000
      5       0.5096      1.00000
      6       1.9407      1.00000
      7       2.7121      0.47431
      8       3.9526     -0.00000
      9       6.0558     -0.00000
     10       6.6432     -0.00000
     11       7.6169     -0.00000
     12       8.3419      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9163      1.00000
      2      -3.5079      1.00000
      3      -2.4138      1.00000
      4      -1.6644      1.00000
      5      -0.9102      1.00000
      6       0.9840      1.00000
      7       1.7386      1.00000
      8       3.9413     -0.00000
      9       4.5191     -0.00000
     10       6.7163     -0.00000
     11       7.1633     -0.00000
     12       8.0649     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9163      1.00000
      2      -3.5079      1.00000
      3      -2.4138      1.00000
      4      -1.6644      1.00000
      5      -0.9102      1.00000
      6       0.9840      1.00000
      7       1.7386      1.00000
      8       3.9413     -0.00000
      9       4.5191     -0.00000
     10       6.7163     -0.00000
     11       7.1633     -0.00000
     12       8.0648     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9163      1.00000
      2      -3.5079      1.00000
      3      -2.4138      1.00000
      4      -1.6644      1.00000
      5      -0.9102      1.00000
      6       0.9840      1.00000
      7       1.7386      1.00000
      8       3.9413     -0.00000
      9       4.5191     -0.00000
     10       6.7163     -0.00000
     11       7.1633     -0.00000
     12       8.0649     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9163      1.00000
      2      -3.5079      1.00000
      3      -2.4138      1.00000
      4      -1.6644      1.00000
      5      -0.9102      1.00000
      6       0.9840      1.00000
      7       1.7386      1.00000
      8       3.9413     -0.00000
      9       4.5191     -0.00000
     10       6.7163     -0.00000
     11       7.1633     -0.00000
     12       8.0649     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9163      1.00000
      2      -3.5079      1.00000
      3      -2.4138      1.00000
      4      -1.6644      1.00000
      5      -0.9102      1.00000
      6       0.9840      1.00000
      7       1.7386      1.00000
      8       3.9413     -0.00000
      9       4.5191     -0.00000
     10       6.7163     -0.00000
     11       7.1633     -0.00000
     12       8.0648     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9163      1.00000
      2      -3.5079      1.00000
      3      -2.4138      1.00000
      4      -1.6644      1.00000
      5      -0.9102      1.00000
      6       0.9840      1.00000
      7       1.7386      1.00000
      8       3.9413     -0.00000
      9       4.5191     -0.00000
     10       6.7163     -0.00000
     11       7.1633     -0.00000
     12       8.0648     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8915      1.00000
      2      -7.4911      1.00000
      3      -5.5130      1.00000
      4      -2.6116      1.00000
      5       0.5848      1.00000
      6       4.2702     -0.00000
      7       5.7139     -0.00000
      8       6.1690     -0.00000
      9       6.8392     -0.00000
     10       7.1975     -0.00000
     11       7.3305     -0.00000
     12       8.7120      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8915      1.00000
      2      -7.4911      1.00000
      3      -5.5130      1.00000
      4      -2.6116      1.00000
      5       0.5848      1.00000
      6       4.2702     -0.00000
      7       5.7139     -0.00000
      8       6.1690     -0.00000
      9       6.8392     -0.00000
     10       7.1975     -0.00000
     11       7.3305     -0.00000
     12       8.7120      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8915      1.00000
      2      -7.4911      1.00000
      3      -5.5130      1.00000
      4      -2.6116      1.00000
      5       0.5848      1.00000
      6       4.2702     -0.00000
      7       5.7139     -0.00000
      8       6.1690     -0.00000
      9       6.8392     -0.00000
     10       7.1975     -0.00000
     11       7.3305     -0.00000
     12       8.7120      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4299      1.00000
      2      -6.0218      1.00000
      3      -4.0413      1.00000
      4      -1.1602      1.00000
      5       1.7913      1.00000
      6       2.7593      0.27854
      7       4.0451     -0.00000
      8       4.7950     -0.00000
      9       5.6877     -0.00000
     10       5.9715     -0.00000
     11       6.6542     -0.00000
     12       7.7818     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4299      1.00000
      2      -6.0218      1.00000
      3      -4.0413      1.00000
      4      -1.1602      1.00000
      5       1.7913      1.00000
      6       2.7593      0.27854
      7       4.0451     -0.00000
      8       4.7950     -0.00000
      9       5.6877     -0.00000
     10       5.9715     -0.00000
     11       6.6542     -0.00000
     12       7.7818     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4299      1.00000
      2      -6.0218      1.00000
      3      -4.0413      1.00000
      4      -1.1602      1.00000
      5       1.7913      1.00000
      6       2.7593      0.27854
      7       4.0451     -0.00000
      8       4.7950     -0.00000
      9       5.6877     -0.00000
     10       5.9715     -0.00000
     11       6.6542     -0.00000
     12       7.7818     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4299      1.00000
      2      -6.0218      1.00000
      3      -4.0413      1.00000
      4      -1.1602      1.00000
      5       1.7913      1.00000
      6       2.7593      0.27854
      7       4.0451     -0.00000
      8       4.7950     -0.00000
      9       5.6877     -0.00000
     10       5.9715     -0.00000
     11       6.6542     -0.00000
     12       7.7818     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4299      1.00000
      2      -6.0218      1.00000
      3      -4.0413      1.00000
      4      -1.1602      1.00000
      5       1.7913      1.00000
      6       2.7593      0.27854
      7       4.0451     -0.00000
      8       4.7950     -0.00000
      9       5.6877     -0.00000
     10       5.9715     -0.00000
     11       6.6542     -0.00000
     12       7.7818     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4299      1.00000
      2      -6.0218      1.00000
      3      -4.0413      1.00000
      4      -1.1602      1.00000
      5       1.7913      1.00000
      6       2.7593      0.27854
      7       4.0451     -0.00000
      8       4.7950     -0.00000
      9       5.6877     -0.00000
     10       5.9715     -0.00000
     11       6.6542     -0.00000
     12       7.7818     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5455      1.00000
      2      -4.1322      1.00000
      3      -2.1758      1.00000
      4      -0.6011      1.00000
      5       0.4145      1.00000
      6       1.3470      1.00000
      7       2.9311     -0.03372
      8       3.7654     -0.00000
      9       4.4636     -0.00000
     10       5.4388     -0.00000
     11       6.2177     -0.00000
     12       7.6399     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5455      1.00000
      2      -4.1322      1.00000
      3      -2.1758      1.00000
      4      -0.6011      1.00000
      5       0.4145      1.00000
      6       1.3470      1.00000
      7       2.9311     -0.03372
      8       3.7654     -0.00000
      9       4.4636     -0.00000
     10       5.4388     -0.00000
     11       6.2177     -0.00000
     12       7.6397     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5455      1.00000
      2      -4.1322      1.00000
      3      -2.1758      1.00000
      4      -0.6011      1.00000
      5       0.4145      1.00000
      6       1.3470      1.00000
      7       2.9311     -0.03372
      8       3.7654     -0.00000
      9       4.4636     -0.00000
     10       5.4388     -0.00000
     11       6.2177     -0.00000
     12       7.6394     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5455      1.00000
      2      -4.1322      1.00000
      3      -2.1758      1.00000
      4      -0.6011      1.00000
      5       0.4145      1.00000
      6       1.3470      1.00000
      7       2.9311     -0.03372
      8       3.7654     -0.00000
      9       4.4636     -0.00000
     10       5.4388     -0.00000
     11       6.2177     -0.00000
     12       7.6394     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5455      1.00000
      2      -4.1322      1.00000
      3      -2.1758      1.00000
      4      -0.6011      1.00000
      5       0.4145      1.00000
      6       1.3470      1.00000
      7       2.9311     -0.03372
      8       3.7654     -0.00000
      9       4.4636     -0.00000
     10       5.4388     -0.00000
     11       6.2177     -0.00000
     12       7.6396     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5455      1.00000
      2      -4.1322      1.00000
      3      -2.1758      1.00000
      4      -0.6011      1.00000
      5       0.4145      1.00000
      6       1.3470      1.00000
      7       2.9311     -0.03372
      8       3.7654     -0.00000
      9       4.4636     -0.00000
     10       5.4388     -0.00000
     11       6.2177     -0.00000
     12       7.6393     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2627      1.00000
      2      -3.2217      1.00000
      3      -1.8846      1.00000
      4      -1.8420      1.00000
      5      -0.2243      1.00000
      6       0.6597      1.00000
      7       2.9058     -0.02493
      8       3.1440     -0.00401
      9       4.3050     -0.00000
     10       5.6308     -0.00000
     11       5.9955     -0.00000
     12       6.4660     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2627      1.00000
      2      -3.2217      1.00000
      3      -1.8846      1.00000
      4      -1.8420      1.00000
      5      -0.2243      1.00000
      6       0.6597      1.00000
      7       2.9058     -0.02493
      8       3.1440     -0.00401
      9       4.3050     -0.00000
     10       5.6308     -0.00000
     11       5.9955     -0.00000
     12       6.4660     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2627      1.00000
      2      -3.2217      1.00000
      3      -1.8846      1.00000
      4      -1.8420      1.00000
      5      -0.2243      1.00000
      6       0.6597      1.00000
      7       2.9058     -0.02493
      8       3.1440     -0.00401
      9       4.3050     -0.00000
     10       5.6308     -0.00000
     11       5.9955     -0.00000
     12       6.4660     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7554      1.00000
      2      -4.3414      1.00000
      3      -2.3742      1.00000
      4       0.3436      1.00000
      5       1.5598      1.00000
      6       1.8528      1.00000
      7       3.0137     -0.02603
      8       3.3022     -0.00010
      9       4.0370     -0.00000
     10       4.7951     -0.00000
     11       5.6260     -0.00000
     12       7.3308     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7554      1.00000
      2      -4.3414      1.00000
      3      -2.3742      1.00000
      4       0.3436      1.00000
      5       1.5598      1.00000
      6       1.8528      1.00000
      7       3.0137     -0.02603
      8       3.3022     -0.00010
      9       4.0370     -0.00000
     10       4.7951     -0.00000
     11       5.6260     -0.00000
     12       7.3308     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7554      1.00000
      2      -4.3414      1.00000
      3      -2.3742      1.00000
      4       0.3436      1.00000
      5       1.5598      1.00000
      6       1.8528      1.00000
      7       3.0137     -0.02603
      8       3.3022     -0.00010
      9       4.0370     -0.00000
     10       4.7951     -0.00000
     11       5.6260     -0.00000
     12       7.3308     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6601      1.00000
      2      -2.2564      1.00000
      3      -1.1693      1.00000
      4      -0.4583      1.00000
      5       0.3095      1.00000
      6       1.2221      1.00000
      7       2.1264      1.00016
      8       2.2977      1.00696
      9       3.5516     -0.00000
     10       4.8094     -0.00000
     11       5.4976     -0.00000
     12       5.7733     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6601      1.00000
      2      -2.2564      1.00000
      3      -1.1693      1.00000
      4      -0.4583      1.00000
      5       0.3095      1.00000
      6       1.2221      1.00000
      7       2.1264      1.00016
      8       2.2977      1.00696
      9       3.5516     -0.00000
     10       4.8094     -0.00000
     11       5.4976     -0.00000
     12       5.7733     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6601      1.00000
      2      -2.2564      1.00000
      3      -1.1693      1.00000
      4      -0.4583      1.00000
      5       0.3095      1.00000
      6       1.2221      1.00000
      7       2.1264      1.00016
      8       2.2977      1.00696
      9       3.5516     -0.00000
     10       4.8094     -0.00000
     11       5.4976     -0.00000
     12       5.7733     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6601      1.00000
      2      -2.2564      1.00000
      3      -1.1693      1.00000
      4      -0.4583      1.00000
      5       0.3095      1.00000
      6       1.2221      1.00000
      7       2.1264      1.00016
      8       2.2977      1.00696
      9       3.5516     -0.00000
     10       4.8094     -0.00000
     11       5.4976     -0.00000
     12       5.7733     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6601      1.00000
      2      -2.2564      1.00000
      3      -1.1693      1.00000
      4      -0.4583      1.00000
      5       0.3095      1.00000
      6       1.2221      1.00000
      7       2.1264      1.00016
      8       2.2977      1.00696
      9       3.5516     -0.00000
     10       4.8094     -0.00000
     11       5.4976     -0.00000
     12       5.7733     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6601      1.00000
      2      -2.2564      1.00000
      3      -1.1693      1.00000
      4      -0.4583      1.00000
      5       0.3095      1.00000
      6       1.2221      1.00000
      7       2.1264      1.00016
      8       2.2977      1.00696
      9       3.5516     -0.00000
     10       4.8094     -0.00000
     11       5.4976     -0.00000
     12       5.7733     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4228      1.00000
      2      -1.3466      1.00000
      3      -1.3462      1.00000
      4      -0.0684      1.00000
      5      -0.0566      1.00000
      6      -0.0205      1.00000
      7       1.6602      1.00000
      8       1.6633      1.00000
      9       3.1406     -0.00438
     10       4.9269     -0.00000
     11       5.3078     -0.00000
     12       5.3123     -0.00000
 Fermi energy:         2.7067724785

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3905      1.00000
      2     -10.0019      1.00000
      3      -8.0368      1.00000
      4      -5.1680      1.00000
      5      -1.8930      1.00000
      6       2.1432      1.00026
      7       4.5239     -0.00000
      8       6.5277     -0.00000
      9       6.7270     -0.00000
     10      10.8508      0.00000
     11      10.8735      0.00000
     12      15.4996      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1825      1.00000
      2      -9.7930      1.00000
      3      -7.8266      1.00000
      4      -4.9536      1.00000
      5      -1.6833      1.00000
      6       2.3484      1.01511
      7       4.7012     -0.00000
      8       6.7005     -0.00000
      9       6.8958     -0.00000
     10      10.9782      0.00000
     11      11.0090      0.00000
     12      12.5969      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1825      1.00000
      2      -9.7930      1.00000
      3      -7.8266      1.00000
      4      -4.9536      1.00000
      5      -1.6833      1.00000
      6       2.3484      1.01511
      7       4.7012     -0.00000
      8       6.7005     -0.00000
      9       6.8958     -0.00000
     10      10.9782      0.00000
     11      11.0090      0.00000
     12      12.5969      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1825      1.00000
      2      -9.7930      1.00000
      3      -7.8266      1.00000
      4      -4.9536      1.00000
      5      -1.6833      1.00000
      6       2.3484      1.01511
      7       4.7012     -0.00000
      8       6.7005     -0.00000
      9       6.8958     -0.00000
     10      10.9782      0.00000
     11      11.0090      0.00000
     12      12.5969      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5581      1.00000
      2      -9.1660      1.00000
      3      -7.1961      1.00000
      4      -4.3118      1.00000
      5      -1.0568      1.00000
      6       2.9393     -0.03498
      7       5.2216     -0.00000
      8       7.1871     -0.00000
      9       7.3665     -0.00000
     10       9.0875      0.00000
     11      10.0777      0.00000
     12      11.4606      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5581      1.00000
      2      -9.1660      1.00000
      3      -7.1961      1.00000
      4      -4.3118      1.00000
      5      -1.0568      1.00000
      6       2.9393     -0.03498
      7       5.2216     -0.00000
      8       7.1871     -0.00000
      9       7.3665     -0.00000
     10       9.0875      0.00000
     11      10.0777      0.00000
     12      11.4606      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5581      1.00000
      2      -9.1660      1.00000
      3      -7.1961      1.00000
      4      -4.3118      1.00000
      5      -1.0568      1.00000
      6       2.9393     -0.03498
      7       5.2216     -0.00000
      8       7.1871     -0.00000
      9       7.3665     -0.00000
     10       9.0875      0.00000
     11      10.0777      0.00000
     12      11.4606      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5169      1.00000
      2      -8.1197      1.00000
      3      -6.1445      1.00000
      4      -3.2470      1.00000
      5      -0.0256      1.00000
      6       3.7892     -0.00000
      7       5.3795     -0.00000
      8       6.2459     -0.00000
      9       6.7520     -0.00000
     10       8.0980     -0.00000
     11       8.2402      0.00000
     12       8.6212      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5169      1.00000
      2      -8.1197      1.00000
      3      -6.1445      1.00000
      4      -3.2470      1.00000
      5      -0.0256      1.00000
      6       3.7892     -0.00000
      7       5.3795     -0.00000
      8       6.2459     -0.00000
      9       6.7520     -0.00000
     10       8.0980     -0.00000
     11       8.2402      0.00000
     12       8.6212      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5169      1.00000
      2      -8.1197      1.00000
      3      -6.1445      1.00000
      4      -3.2470      1.00000
      5      -0.0256      1.00000
      6       3.7892     -0.00000
      7       5.3795     -0.00000
      8       6.2459     -0.00000
      9       6.7520     -0.00000
     10       8.0980     -0.00000
     11       8.2402      0.00000
     12       8.6212      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0566      1.00000
      2      -6.6520      1.00000
      3      -4.6719      1.00000
      4      -1.7821      1.00000
      5       1.2083      1.00000
      6       2.1715      1.00053
      7       3.4745     -0.00000
      8       5.2343     -0.00000
      9       5.4271     -0.00000
     10       7.3832     -0.00000
     11       7.9017     -0.00000
     12       9.3113      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0566      1.00000
      2      -6.6520      1.00000
      3      -4.6719      1.00000
      4      -1.7821      1.00000
      5       1.2083      1.00000
      6       2.1715      1.00053
      7       3.4745     -0.00000
      8       5.2343     -0.00000
      9       5.4271     -0.00000
     10       7.3832     -0.00000
     11       7.9017     -0.00000
     12       9.7741      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0566      1.00000
      2      -6.6520      1.00000
      3      -4.6719      1.00000
      4      -1.7821      1.00000
      5       1.2083      1.00000
      6       2.1715      1.00053
      7       3.4745     -0.00000
      8       5.2343     -0.00000
      9       5.4271     -0.00000
     10       7.3832     -0.00000
     11       7.9017     -0.00000
     12       9.3059      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1737      1.00000
      2      -4.7626      1.00000
      3      -2.7991      1.00000
      4      -1.2164      1.00000
      5      -0.1853      1.00000
      6       0.7497      1.00000
      7       2.3825      1.02227
      8       3.3926     -0.00001
      9       5.1137     -0.00000
     10       6.9311     -0.00000
     11       7.8966     -0.00000
     12       9.6171      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1737      1.00000
      2      -4.7626      1.00000
      3      -2.7991      1.00000
      4      -1.2164      1.00000
      5      -0.1853      1.00000
      6       0.7497      1.00000
      7       2.3825      1.02227
      8       3.3926     -0.00001
      9       5.1137     -0.00000
     10       6.9311     -0.00000
     11       7.8966     -0.00000
     12       8.9759      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1737      1.00000
      2      -4.7626      1.00000
      3      -2.7991      1.00000
      4      -1.2164      1.00000
      5      -0.1853      1.00000
      6       0.7497      1.00000
      7       2.3825      1.02227
      8       3.3926     -0.00001
      9       5.1137     -0.00000
     10       6.9311     -0.00000
     11       7.8966     -0.00000
     12       9.3538      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8871      1.00000
      2      -3.8518      1.00000
      3      -2.5169      1.00000
      4      -2.4562      1.00000
      5      -0.8240      1.00000
      6       0.0384      1.00000
      7       2.4153      1.02963
      8       2.7868      0.18323
      9       5.2751     -0.00000
     10       5.7238     -0.00000
     11       8.5337      0.00000
     12       9.0675      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8871      1.00000
      2      -3.8518      1.00000
      3      -2.5169      1.00000
      4      -2.4562      1.00000
      5      -0.8240      1.00000
      6       0.0384      1.00000
      7       2.4153      1.02963
      8       2.7868      0.18323
      9       5.2750     -0.00000
     10       5.7238     -0.00000
     11       8.5337      0.00000
     12       9.0679      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8871      1.00000
      2      -3.8518      1.00000
      3      -2.5169      1.00000
      4      -2.4562      1.00000
      5      -0.8240      1.00000
      6       0.0384      1.00000
      7       2.4153      1.02963
      8       2.7868      0.18323
      9       5.2750     -0.00000
     10       5.7238     -0.00000
     11       8.5337      0.00000
     12       9.0671      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7663      1.00000
      2      -9.3750      1.00000
      3      -7.4063      1.00000
      4      -4.5255      1.00000
      5      -1.2652      1.00000
      6       2.7467      0.32795
      7       5.0511     -0.00000
      8       7.0383     -0.00000
      9       7.2214     -0.00000
     10      10.7151      0.00000
     11      10.7955      0.00000
     12      11.4119      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7663      1.00000
      2      -9.3750      1.00000
      3      -7.4063      1.00000
      4      -4.5255      1.00000
      5      -1.2652      1.00000
      6       2.7467      0.32795
      7       5.0511     -0.00000
      8       7.0383     -0.00000
      9       7.2214     -0.00000
     10      10.7151      0.00000
     11      10.7955      0.00000
     12      11.4119      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7663      1.00000
      2      -9.3750      1.00000
      3      -7.4063      1.00000
      4      -4.5255      1.00000
      5      -1.2652      1.00000
      6       2.7467      0.32795
      7       5.0511     -0.00000
      8       7.0383     -0.00000
      9       7.2214     -0.00000
     10      10.7151      0.00000
     11      10.7955      0.00000
     12      11.4137      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9335      1.00000
      2      -8.5384      1.00000
      3      -6.5652      1.00000
      4      -3.6719      1.00000
      5      -0.4347      1.00000
      6       3.4934     -0.00000
      7       5.7053     -0.00000
      8       7.1469     -0.00000
      9       7.7383     -0.00000
     10       8.1574     -0.00000
     11       8.5521      0.00000
     12       9.5489      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9335      1.00000
      2      -8.5384      1.00000
      3      -6.5652      1.00000
      4      -3.6719      1.00000
      5      -0.4347      1.00000
      6       3.4934     -0.00000
      7       5.7053     -0.00000
      8       7.1469     -0.00000
      9       7.7383     -0.00000
     10       8.1574     -0.00000
     11       8.5521      0.00000
     12       9.5489      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9335      1.00000
      2      -8.5384      1.00000
      3      -6.5652      1.00000
      4      -3.6719      1.00000
      5      -0.4347      1.00000
      6       3.4934     -0.00000
      7       5.7053     -0.00000
      8       7.1469     -0.00000
      9       7.7383     -0.00000
     10       8.1574     -0.00000
     11       8.5521      0.00000
     12       9.5489      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9335      1.00000
      2      -8.5384      1.00000
      3      -6.5652      1.00000
      4      -3.6719      1.00000
      5      -0.4347      1.00000
      6       3.4934     -0.00000
      7       5.7053     -0.00000
      8       7.1469     -0.00000
      9       7.7383     -0.00000
     10       8.1574     -0.00000
     11       8.5521      0.00000
     12       9.5489      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9335      1.00000
      2      -8.5384      1.00000
      3      -6.5652      1.00000
      4      -3.6719      1.00000
      5      -0.4347      1.00000
      6       3.4934     -0.00000
      7       5.7053     -0.00000
      8       7.1469     -0.00000
      9       7.7383     -0.00000
     10       8.1574     -0.00000
     11       8.5521      0.00000
     12       9.5489      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9335      1.00000
      2      -8.5384      1.00000
      3      -6.5652      1.00000
      4      -3.6719      1.00000
      5      -0.4347      1.00000
      6       3.4934     -0.00000
      7       5.7053     -0.00000
      8       7.1469     -0.00000
      9       7.7383     -0.00000
     10       8.1574     -0.00000
     11       8.5521      0.00000
     12       9.5489      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6829      1.00000
      2      -7.2814      1.00000
      3      -5.3026      1.00000
      4      -2.4023      1.00000
      5       0.7729      1.00000
      6       3.6308     -0.00000
      7       4.7507     -0.00000
      8       5.3626     -0.00000
      9       6.7192     -0.00000
     10       7.0878     -0.00000
     11       8.1984      0.00000
     12       8.9393      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6829      1.00000
      2      -7.2814      1.00000
      3      -5.3026      1.00000
      4      -2.4023      1.00000
      5       0.7729      1.00000
      6       3.6308     -0.00000
      7       4.7507     -0.00000
      8       5.3626     -0.00000
      9       6.7192     -0.00000
     10       7.0878     -0.00000
     11       8.1984      0.00000
     12       8.9393      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6829      1.00000
      2      -7.2814      1.00000
      3      -5.3026      1.00000
      4      -2.4023      1.00000
      5       0.7729      1.00000
      6       3.6308     -0.00000
      7       4.7507     -0.00000
      8       5.3626     -0.00000
      9       6.7192     -0.00000
     10       7.0878     -0.00000
     11       8.1984      0.00000
     12       8.9393      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6829      1.00000
      2      -7.2814      1.00000
      3      -5.3026      1.00000
      4      -2.4023      1.00000
      5       0.7729      1.00000
      6       3.6308     -0.00000
      7       4.7507     -0.00000
      8       5.3626     -0.00000
      9       6.7192     -0.00000
     10       7.0878     -0.00000
     11       8.1984      0.00000
     12       8.9393      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6829      1.00000
      2      -7.2814      1.00000
      3      -5.3026      1.00000
      4      -2.4023      1.00000
      5       0.7729      1.00000
      6       3.6308     -0.00000
      7       4.7507     -0.00000
      8       5.3626     -0.00000
      9       6.7192     -0.00000
     10       7.0878     -0.00000
     11       8.1984      0.00000
     12       8.9393      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6829      1.00000
      2      -7.2814      1.00000
      3      -5.3026      1.00000
      4      -2.4023      1.00000
      5       0.7729      1.00000
      6       3.6308     -0.00000
      7       4.7507     -0.00000
      8       5.3626     -0.00000
      9       6.7192     -0.00000
     10       7.0878     -0.00000
     11       8.1984      0.00000
     12       8.9393      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0114      1.00000
      2      -5.6019      1.00000
      3      -3.6240      1.00000
      4      -0.8084      1.00000
      5       0.5096      1.00000
      6       1.9407      1.00000
      7       2.7120      0.47432
      8       3.9526     -0.00000
      9       6.0558     -0.00000
     10       6.6432     -0.00000
     11       7.6169     -0.00000
     12       8.3212      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0114      1.00000
      2      -5.6019      1.00000
      3      -3.6240      1.00000
      4      -0.8084      1.00000
      5       0.5096      1.00000
      6       1.9407      1.00000
      7       2.7120      0.47432
      8       3.9526     -0.00000
      9       6.0558     -0.00000
     10       6.6432     -0.00000
     11       7.6169     -0.00000
     12       8.3212      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0114      1.00000
      2      -5.6019      1.00000
      3      -3.6240      1.00000
      4      -0.8084      1.00000
      5       0.5096      1.00000
      6       1.9407      1.00000
      7       2.7120      0.47432
      8       3.9526     -0.00000
      9       6.0558     -0.00000
     10       6.6432     -0.00000
     11       7.6169     -0.00000
     12       8.3212      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0114      1.00000
      2      -5.6019      1.00000
      3      -3.6240      1.00000
      4      -0.8084      1.00000
      5       0.5096      1.00000
      6       1.9407      1.00000
      7       2.7120      0.47432
      8       3.9526     -0.00000
      9       6.0558     -0.00000
     10       6.6432     -0.00000
     11       7.6169     -0.00000
     12       8.3213      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0114      1.00000
      2      -5.6019      1.00000
      3      -3.6240      1.00000
      4      -0.8084      1.00000
      5       0.5096      1.00000
      6       1.9407      1.00000
      7       2.7120      0.47432
      8       3.9526     -0.00000
      9       6.0558     -0.00000
     10       6.6432     -0.00000
     11       7.6169     -0.00000
     12       8.3213      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0114      1.00000
      2      -5.6019      1.00000
      3      -3.6240      1.00000
      4      -0.8084      1.00000
      5       0.5096      1.00000
      6       1.9407      1.00000
      7       2.7120      0.47432
      8       3.9526     -0.00000
      9       6.0558     -0.00000
     10       6.6432     -0.00000
     11       7.6169     -0.00000
     12       8.3212      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9163      1.00000
      2      -3.5079      1.00000
      3      -2.4138      1.00000
      4      -1.6644      1.00000
      5      -0.9102      1.00000
      6       0.9840      1.00000
      7       1.7386      1.00000
      8       3.9412     -0.00000
      9       4.5191     -0.00000
     10       6.7163     -0.00000
     11       7.1633     -0.00000
     12       8.0648     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9163      1.00000
      2      -3.5079      1.00000
      3      -2.4138      1.00000
      4      -1.6644      1.00000
      5      -0.9102      1.00000
      6       0.9840      1.00000
      7       1.7386      1.00000
      8       3.9412     -0.00000
      9       4.5191     -0.00000
     10       6.7163     -0.00000
     11       7.1633     -0.00000
     12       8.0648     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9163      1.00000
      2      -3.5079      1.00000
      3      -2.4138      1.00000
      4      -1.6644      1.00000
      5      -0.9102      1.00000
      6       0.9840      1.00000
      7       1.7386      1.00000
      8       3.9413     -0.00000
      9       4.5191     -0.00000
     10       6.7163     -0.00000
     11       7.1633     -0.00000
     12       8.0648     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9163      1.00000
      2      -3.5079      1.00000
      3      -2.4138      1.00000
      4      -1.6644      1.00000
      5      -0.9102      1.00000
      6       0.9840      1.00000
      7       1.7386      1.00000
      8       3.9413     -0.00000
      9       4.5191     -0.00000
     10       6.7163     -0.00000
     11       7.1633     -0.00000
     12       8.0648     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9163      1.00000
      2      -3.5079      1.00000
      3      -2.4138      1.00000
      4      -1.6644      1.00000
      5      -0.9102      1.00000
      6       0.9840      1.00000
      7       1.7386      1.00000
      8       3.9412     -0.00000
      9       4.5191     -0.00000
     10       6.7163     -0.00000
     11       7.1633     -0.00000
     12       8.0648     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9163      1.00000
      2      -3.5079      1.00000
      3      -2.4138      1.00000
      4      -1.6644      1.00000
      5      -0.9102      1.00000
      6       0.9840      1.00000
      7       1.7386      1.00000
      8       3.9412     -0.00000
      9       4.5191     -0.00000
     10       6.7163     -0.00000
     11       7.1633     -0.00000
     12       8.0648     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8915      1.00000
      2      -7.4911      1.00000
      3      -5.5130      1.00000
      4      -2.6116      1.00000
      5       0.5848      1.00000
      6       4.2702     -0.00000
      7       5.7139     -0.00000
      8       6.1690     -0.00000
      9       6.8392     -0.00000
     10       7.1975     -0.00000
     11       7.3305     -0.00000
     12       8.7120      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8915      1.00000
      2      -7.4911      1.00000
      3      -5.5130      1.00000
      4      -2.6116      1.00000
      5       0.5848      1.00000
      6       4.2702     -0.00000
      7       5.7139     -0.00000
      8       6.1690     -0.00000
      9       6.8392     -0.00000
     10       7.1975     -0.00000
     11       7.3305     -0.00000
     12       8.7120      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8915      1.00000
      2      -7.4911      1.00000
      3      -5.5130      1.00000
      4      -2.6116      1.00000
      5       0.5848      1.00000
      6       4.2702     -0.00000
      7       5.7139     -0.00000
      8       6.1690     -0.00000
      9       6.8392     -0.00000
     10       7.1975     -0.00000
     11       7.3305     -0.00000
     12       8.7120      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4299      1.00000
      2      -6.0218      1.00000
      3      -4.0413      1.00000
      4      -1.1602      1.00000
      5       1.7913      1.00000
      6       2.7593      0.27856
      7       4.0450     -0.00000
      8       4.7950     -0.00000
      9       5.6877     -0.00000
     10       5.9715     -0.00000
     11       6.6542     -0.00000
     12       7.7818     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4299      1.00000
      2      -6.0218      1.00000
      3      -4.0413      1.00000
      4      -1.1602      1.00000
      5       1.7913      1.00000
      6       2.7593      0.27856
      7       4.0450     -0.00000
      8       4.7950     -0.00000
      9       5.6877     -0.00000
     10       5.9715     -0.00000
     11       6.6542     -0.00000
     12       7.7818     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4299      1.00000
      2      -6.0218      1.00000
      3      -4.0413      1.00000
      4      -1.1602      1.00000
      5       1.7913      1.00000
      6       2.7593      0.27856
      7       4.0450     -0.00000
      8       4.7950     -0.00000
      9       5.6877     -0.00000
     10       5.9715     -0.00000
     11       6.6542     -0.00000
     12       7.7818     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4299      1.00000
      2      -6.0218      1.00000
      3      -4.0413      1.00000
      4      -1.1602      1.00000
      5       1.7913      1.00000
      6       2.7593      0.27856
      7       4.0450     -0.00000
      8       4.7950     -0.00000
      9       5.6877     -0.00000
     10       5.9715     -0.00000
     11       6.6542     -0.00000
     12       7.7818     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4299      1.00000
      2      -6.0218      1.00000
      3      -4.0413      1.00000
      4      -1.1602      1.00000
      5       1.7913      1.00000
      6       2.7593      0.27856
      7       4.0450     -0.00000
      8       4.7950     -0.00000
      9       5.6877     -0.00000
     10       5.9715     -0.00000
     11       6.6542     -0.00000
     12       7.7818     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4299      1.00000
      2      -6.0218      1.00000
      3      -4.0413      1.00000
      4      -1.1602      1.00000
      5       1.7913      1.00000
      6       2.7593      0.27856
      7       4.0450     -0.00000
      8       4.7950     -0.00000
      9       5.6877     -0.00000
     10       5.9715     -0.00000
     11       6.6542     -0.00000
     12       7.7818     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5455      1.00000
      2      -4.1322      1.00000
      3      -2.1758      1.00000
      4      -0.6011      1.00000
      5       0.4145      1.00000
      6       1.3470      1.00000
      7       2.9311     -0.03372
      8       3.7654     -0.00000
      9       4.4636     -0.00000
     10       5.4388     -0.00000
     11       6.2177     -0.00000
     12       7.6401     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5455      1.00000
      2      -4.1322      1.00000
      3      -2.1758      1.00000
      4      -0.6011      1.00000
      5       0.4145      1.00000
      6       1.3470      1.00000
      7       2.9311     -0.03372
      8       3.7654     -0.00000
      9       4.4636     -0.00000
     10       5.4388     -0.00000
     11       6.2177     -0.00000
     12       7.6402     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5455      1.00000
      2      -4.1322      1.00000
      3      -2.1758      1.00000
      4      -0.6011      1.00000
      5       0.4145      1.00000
      6       1.3470      1.00000
      7       2.9311     -0.03372
      8       3.7654     -0.00000
      9       4.4636     -0.00000
     10       5.4388     -0.00000
     11       6.2177     -0.00000
     12       7.6404     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5455      1.00000
      2      -4.1322      1.00000
      3      -2.1758      1.00000
      4      -0.6011      1.00000
      5       0.4145      1.00000
      6       1.3470      1.00000
      7       2.9311     -0.03372
      8       3.7654     -0.00000
      9       4.4636     -0.00000
     10       5.4388     -0.00000
     11       6.2177     -0.00000
     12       7.6404     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5455      1.00000
      2      -4.1322      1.00000
      3      -2.1758      1.00000
      4      -0.6011      1.00000
      5       0.4145      1.00000
      6       1.3470      1.00000
      7       2.9311     -0.03372
      8       3.7654     -0.00000
      9       4.4636     -0.00000
     10       5.4388     -0.00000
     11       6.2177     -0.00000
     12       7.6405     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5455      1.00000
      2      -4.1322      1.00000
      3      -2.1758      1.00000
      4      -0.6011      1.00000
      5       0.4145      1.00000
      6       1.3470      1.00000
      7       2.9311     -0.03372
      8       3.7654     -0.00000
      9       4.4636     -0.00000
     10       5.4388     -0.00000
     11       6.2177     -0.00000
     12       7.6403     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2627      1.00000
      2      -3.2217      1.00000
      3      -1.8846      1.00000
      4      -1.8420      1.00000
      5      -0.2243      1.00000
      6       0.6597      1.00000
      7       2.9058     -0.02493
      8       3.1440     -0.00401
      9       4.3050     -0.00000
     10       5.6308     -0.00000
     11       5.9955     -0.00000
     12       6.4660     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2627      1.00000
      2      -3.2217      1.00000
      3      -1.8846      1.00000
      4      -1.8420      1.00000
      5      -0.2243      1.00000
      6       0.6597      1.00000
      7       2.9058     -0.02493
      8       3.1440     -0.00401
      9       4.3050     -0.00000
     10       5.6308     -0.00000
     11       5.9955     -0.00000
     12       6.4660     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2627      1.00000
      2      -3.2217      1.00000
      3      -1.8846      1.00000
      4      -1.8420      1.00000
      5      -0.2243      1.00000
      6       0.6597      1.00000
      7       2.9058     -0.02493
      8       3.1440     -0.00401
      9       4.3050     -0.00000
     10       5.6308     -0.00000
     11       5.9955     -0.00000
     12       6.4660     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7554      1.00000
      2      -4.3414      1.00000
      3      -2.3742      1.00000
      4       0.3436      1.00000
      5       1.5598      1.00000
      6       1.8528      1.00000
      7       3.0137     -0.02603
      8       3.3022     -0.00010
      9       4.0370     -0.00000
     10       4.7951     -0.00000
     11       5.6260     -0.00000
     12       7.3308     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7554      1.00000
      2      -4.3414      1.00000
      3      -2.3742      1.00000
      4       0.3436      1.00000
      5       1.5598      1.00000
      6       1.8528      1.00000
      7       3.0137     -0.02603
      8       3.3022     -0.00010
      9       4.0370     -0.00000
     10       4.7951     -0.00000
     11       5.6260     -0.00000
     12       7.3308     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7554      1.00000
      2      -4.3414      1.00000
      3      -2.3742      1.00000
      4       0.3436      1.00000
      5       1.5598      1.00000
      6       1.8528      1.00000
      7       3.0137     -0.02603
      8       3.3022     -0.00010
      9       4.0370     -0.00000
     10       4.7951     -0.00000
     11       5.6260     -0.00000
     12       7.3308     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6601      1.00000
      2      -2.2564      1.00000
      3      -1.1693      1.00000
      4      -0.4583      1.00000
      5       0.3095      1.00000
      6       1.2221      1.00000
      7       2.1264      1.00016
      8       2.2977      1.00696
      9       3.5516     -0.00000
     10       4.8094     -0.00000
     11       5.4976     -0.00000
     12       5.7733     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6601      1.00000
      2      -2.2564      1.00000
      3      -1.1693      1.00000
      4      -0.4583      1.00000
      5       0.3095      1.00000
      6       1.2221      1.00000
      7       2.1264      1.00016
      8       2.2977      1.00696
      9       3.5516     -0.00000
     10       4.8094     -0.00000
     11       5.4976     -0.00000
     12       5.7733     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6601      1.00000
      2      -2.2564      1.00000
      3      -1.1693      1.00000
      4      -0.4583      1.00000
      5       0.3095      1.00000
      6       1.2221      1.00000
      7       2.1264      1.00016
      8       2.2977      1.00696
      9       3.5516     -0.00000
     10       4.8094     -0.00000
     11       5.4976     -0.00000
     12       5.7733     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6601      1.00000
      2      -2.2564      1.00000
      3      -1.1693      1.00000
      4      -0.4583      1.00000
      5       0.3095      1.00000
      6       1.2221      1.00000
      7       2.1264      1.00016
      8       2.2977      1.00696
      9       3.5516     -0.00000
     10       4.8094     -0.00000
     11       5.4976     -0.00000
     12       5.7733     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6601      1.00000
      2      -2.2564      1.00000
      3      -1.1693      1.00000
      4      -0.4583      1.00000
      5       0.3095      1.00000
      6       1.2221      1.00000
      7       2.1264      1.00016
      8       2.2977      1.00696
      9       3.5516     -0.00000
     10       4.8094     -0.00000
     11       5.4976     -0.00000
     12       5.7733     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6601      1.00000
      2      -2.2564      1.00000
      3      -1.1693      1.00000
      4      -0.4583      1.00000
      5       0.3095      1.00000
      6       1.2221      1.00000
      7       2.1264      1.00016
      8       2.2977      1.00696
      9       3.5516     -0.00000
     10       4.8094     -0.00000
     11       5.4976     -0.00000
     12       5.7733     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4228      1.00000
      2      -1.3466      1.00000
      3      -1.3462      1.00000
      4      -0.0684      1.00000
      5      -0.0566      1.00000
      6      -0.0205      1.00000
      7       1.6602      1.00000
      8       1.6633      1.00000
      9       3.1406     -0.00438
     10       4.9269     -0.00000
     11       5.3078     -0.00000
     12       5.3123     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.085  13.802   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.802  23.556   0.000  -0.004   0.000   0.000  -0.011   0.000
  0.000   0.000   1.879   0.000   0.000   5.468   0.000   0.000
 -0.002  -0.004   0.000   1.880   0.000   0.000   5.471   0.000
  0.000   0.000   0.000   0.000   1.879   0.000   0.000   5.468
  0.000   0.000   5.468   0.000   0.000  15.774   0.000   0.000
 -0.007  -0.011   0.000   5.471   0.000   0.000  15.782   0.000
  0.000   0.000   0.000   0.000   5.468   0.000   0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.085  13.802  -0.000  -0.002   0.000  -0.000  -0.007   0.000
 13.802  23.556  -0.000  -0.004   0.000  -0.000  -0.011   0.000
 -0.000  -0.000   1.879   0.000   0.000   5.468   0.000   0.000
 -0.002  -0.004   0.000   1.880   0.000   0.000   5.471   0.000
  0.000   0.000   0.000   0.000   1.879   0.000   0.000   5.468
 -0.000  -0.000   5.468   0.000   0.000  15.774   0.000   0.000
 -0.007  -0.011   0.000   5.471   0.000   0.000  15.782   0.000
  0.000   0.000   0.000   0.000   5.468   0.000   0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
116.089 -62.003   0.000  -0.192  -0.000  -0.000  -0.006   0.000
-62.003  33.116  -0.000   0.094   0.000   0.000   0.005  -0.000
  0.000  -0.000   2.109   0.000  -0.000  -0.327  -0.000   0.000
 -0.192   0.094   0.000   1.655  -0.000  -0.000  -0.254   0.000
 -0.000   0.000  -0.000  -0.000   2.109   0.000   0.000  -0.327
 -0.000   0.000  -0.327  -0.000   0.000   0.051   0.000  -0.000
 -0.006   0.005  -0.000  -0.254   0.000   0.000   0.039  -0.000
  0.000  -0.000   0.000   0.000  -0.327  -0.000  -0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time    263.5367: real time    265.4316
    FORNL :  cpu time      0.3740: real time      0.3792
    FORCOR:  cpu time      1.8804: real time      1.8912
    OFIELD:  cpu time      0.0005: real time      0.0005

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.946E-06 0.162E-05 0.157E+03   0.465E-13 0.314E-13 -.156E+03   0.550E-06 -.185E-05 -.108E+01
   -.417E-06 0.271E-05 0.536E+02   -.152E-12 -.928E-13 -.534E+02   0.607E-06 -.299E-05 -.214E+00
   0.184E-05 -.749E-06 -.533E+02   0.149E-12 0.933E-13 0.532E+02   -.189E-05 0.899E-06 0.175E+00
   -.484E-05 -.275E-05 -.157E+03   -.419E-13 -.271E-13 0.156E+03   0.483E-05 0.323E-05 0.113E+01
 -----------------------------------------------------------------------------------------------
   -.502E-05 0.576E-06 -.104E-01   0.721E-15 0.484E-14 0.000E+00   0.409E-05 -.711E-06 0.103E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000      0.038739
      1.42873      0.82488      2.35210        -0.000000     -0.000001     -0.005250
      2.85746      1.64976      4.63008         0.000000      0.000000     -0.012738
      0.00000      0.00000      6.97398        -0.000000      0.000000     -0.020751
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000000     -0.000290


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.94480181 eV

  energy  without entropy=      -10.94095526  energy(sigma->0) =      -10.94351963
 
 d Force =-0.2081026E-03[-0.232E-03,-0.184E-03]  d Energy =-0.2236049E-03 0.155E-04
 d Force = 0.1201271E+01[ 0.120E+01, 0.120E+01]  d Ewald  = 0.1201271E+01-0.244E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.8682: real time      1.8790


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.299E-04   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.5527
 eigenvalue spectrum of G is  4.9280  2.1775


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0054: real time      0.0599
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0487: real time      0.0489
    POTLOK:  cpu time      1.8678: real time      1.8791
    EDDIAG:  cpu time    320.7042: real time    323.3887
    CHARGE:  cpu time      0.2010: real time      0.2027
 writing wavefunctions
     LOOP+:  cpu time   3815.3039: real time   3847.2969


--------------------------------------- Iteration     18(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6558: real time      0.6614
    SETDIJ:  cpu time      1.2354: real time      1.2411
    TRIAL :  cpu time    320.5462: real time    323.2037
    CORREC:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.2008: real time      0.2029
    --------------------------------------------
      LOOP:  cpu time    322.6479: real time    325.3199

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2966684E-05  (-0.2388573E-04)
 number of electron      12.0000000 magnetization      -0.0000025
 augmentation part       -0.0009684 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       284.65256918
  -Hartree energ DENC   =      -516.11480615
  -exchange      EXHF   =        26.54476796
  -V(xc)+E(xc)   XCENC  =       -66.87403734
  PAW double counting   =     81236.06142617   -81155.29846835
  entropy T*S    EENTRO =        -0.00384350
  eigenvalues    EBANDS =       -34.82183754
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94479625 eV

  energy without entropy =      -10.94095275  energy(sigma->0) =      -10.94351508
  exchange ACFDT corr.  =        -0.00494043  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6438: real time      0.6494
    SETDIJ:  cpu time      1.2354: real time      1.2407
    TRIAL :  cpu time    320.7396: real time    323.3720
    CORREC:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.2014: real time      0.2032
    --------------------------------------------
      LOOP:  cpu time    322.8240: real time    325.4692

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2119872E-04  (-0.2320074E-04)
 number of electron      12.0000000 magnetization      -0.0000024
 augmentation part       -0.0009663 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       284.65256918
  -Hartree energ DENC   =      -516.13405187
  -exchange      EXHF   =        26.54499079
  -V(xc)+E(xc)   XCENC  =       -66.87396328
  PAW double counting   =     81238.34298909   -81157.58002802
  entropy T*S    EENTRO =        -0.00384369
  eigenvalues    EBANDS =       -34.80291299
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94481745 eV

  energy without entropy =      -10.94097376  energy(sigma->0) =      -10.94353622
  exchange ACFDT corr.  =        -0.00494064  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6490
    SETDIJ:  cpu time      1.2353: real time      1.2406
    TRIAL :  cpu time    320.4930: real time    323.1125
    CORREC:  cpu time      0.0031: real time      0.0032
    CHARGE:  cpu time      0.2015: real time      0.2033
    --------------------------------------------
      LOOP:  cpu time    322.5769: real time    325.2091

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1962289E-04  (-0.1478646E-04)
 number of electron      12.0000000 magnetization      -0.0000024
 augmentation part       -0.0009639 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       284.65256918
  -Hartree energ DENC   =      -516.14922947
  -exchange      EXHF   =        26.54520384
  -V(xc)+E(xc)   XCENC  =       -66.87389227
  PAW double counting   =     81241.26614767   -81160.50318922
  entropy T*S    EENTRO =        -0.00384387
  eigenvalues    EBANDS =       -34.78803627
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94483707 eV

  energy without entropy =      -10.94099321  energy(sigma->0) =      -10.94355578
  exchange ACFDT corr.  =        -0.00494023  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6490
    SETDIJ:  cpu time      1.2297: real time      1.2349
    TRIAL :  cpu time    320.2443: real time    322.8646
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2015: real time      0.2032
    --------------------------------------------
      LOOP:  cpu time    322.3226: real time    324.9552

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1217620E-04  (-0.8082772E-05)
 number of electron      12.0000000 magnetization      -0.0000023
 augmentation part       -0.0009617 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       284.65256918
  -Hartree energ DENC   =      -516.15282784
  -exchange      EXHF   =        26.54531357
  -V(xc)+E(xc)   XCENC  =       -66.87385628
  PAW double counting   =     81243.99821940   -81163.23525280
  entropy T*S    EENTRO =        -0.00384403
  eigenvalues    EBANDS =       -34.78460377
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94484925 eV

  energy without entropy =      -10.94100522  energy(sigma->0) =      -10.94356790
  exchange ACFDT corr.  =        -0.00493919  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6439: real time      0.6496
    SETDIJ:  cpu time      1.2291: real time      1.2344
    TRIAL :  cpu time    320.3114: real time    322.9551
    CORREC:  cpu time      0.0031: real time      0.0031
    EDDIAG:  cpu time    321.1272: real time    323.8050
    CHARGE:  cpu time      0.2007: real time      0.2025
    --------------------------------------------
      LOOP:  cpu time    643.5163: real time    648.8506

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6534596E-05  (-0.4085780E-05)
 number of electron      12.0000000 magnetization      -0.0000023
 augmentation part       -0.0009597 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       284.65256918
  -Hartree energ DENC   =      -516.14981885
  -exchange      EXHF   =        26.54532005
  -V(xc)+E(xc)   XCENC  =       -66.87385020
  PAW double counting   =     81246.36031782   -81165.59734497
  entropy T*S    EENTRO =        -0.00384418
  eigenvalues    EBANDS =       -34.78765457
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94485578 eV

  energy without entropy =      -10.94101161  energy(sigma->0) =      -10.94357439
  exchange ACFDT corr.  =        -0.00493812  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.7941


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4486       2 -70.3505       3 -70.3481       4 -70.4457
 
 
 
 E-fermi :   2.7057     XC(G=0):  -4.7715     alpha+bet : -8.1680

 Fermi energy:         2.7057138173

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3895      1.00000
      2     -10.0023      1.00000
      3      -8.0363      1.00000
      4      -5.1664      1.00000
      5      -1.8920      1.00000
      6       2.1452      1.00027
      7       4.5243     -0.00000
      8       6.5275     -0.00000
      9       6.7283     -0.00000
     10      10.8511      0.00000
     11      10.8744      0.00000
     12      15.5025      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1815      1.00000
      2      -9.7934      1.00000
      3      -7.8262      1.00000
      4      -4.9519      1.00000
      5      -1.6823      1.00000
      6       2.3504      1.01522
      7       4.7017     -0.00000
      8       6.7003     -0.00000
      9       6.8971     -0.00000
     10      10.9787      0.00000
     11      11.0096      0.00000
     12      12.5981      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1815      1.00000
      2      -9.7934      1.00000
      3      -7.8262      1.00000
      4      -4.9519      1.00000
      5      -1.6823      1.00000
      6       2.3504      1.01522
      7       4.7017     -0.00000
      8       6.7003     -0.00000
      9       6.8971     -0.00000
     10      10.9787      0.00000
     11      11.0096      0.00000
     12      12.5981      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1815      1.00000
      2      -9.7934      1.00000
      3      -7.8262      1.00000
      4      -4.9519      1.00000
      5      -1.6823      1.00000
      6       2.3504      1.01522
      7       4.7017     -0.00000
      8       6.7003     -0.00000
      9       6.8971     -0.00000
     10      10.9787      0.00000
     11      11.0096      0.00000
     12      12.5981      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5571      1.00000
      2      -9.1664      1.00000
      3      -7.1957      1.00000
      4      -4.3101      1.00000
      5      -1.0558      1.00000
      6       2.9413     -0.03505
      7       5.2220     -0.00000
      8       7.1868     -0.00000
      9       7.3676     -0.00000
     10       9.0886      0.00000
     11      10.0774      0.00000
     12      11.4588      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5571      1.00000
      2      -9.1664      1.00000
      3      -7.1957      1.00000
      4      -4.3101      1.00000
      5      -1.0558      1.00000
      6       2.9413     -0.03505
      7       5.2220     -0.00000
      8       7.1868     -0.00000
      9       7.3676     -0.00000
     10       9.0886      0.00000
     11      10.0774      0.00000
     12      11.4585      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5571      1.00000
      2      -9.1664      1.00000
      3      -7.1957      1.00000
      4      -4.3101      1.00000
      5      -1.0558      1.00000
      6       2.9413     -0.03505
      7       5.2220     -0.00000
      8       7.1868     -0.00000
      9       7.3676     -0.00000
     10       9.0886      0.00000
     11      10.0774      0.00000
     12      11.4585      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5159      1.00000
      2      -8.1202      1.00000
      3      -6.1440      1.00000
      4      -3.2454      1.00000
      5      -0.0246      1.00000
      6       3.7909     -0.00000
      7       5.3802     -0.00000
      8       6.2463     -0.00000
      9       6.7518     -0.00000
     10       8.0979     -0.00000
     11       8.2409      0.00000
     12       8.6220      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5159      1.00000
      2      -8.1202      1.00000
      3      -6.1440      1.00000
      4      -3.2454      1.00000
      5      -0.0246      1.00000
      6       3.7909     -0.00000
      7       5.3802     -0.00000
      8       6.2463     -0.00000
      9       6.7518     -0.00000
     10       8.0979     -0.00000
     11       8.2409      0.00000
     12       8.6220      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5159      1.00000
      2      -8.1202      1.00000
      3      -6.1440      1.00000
      4      -3.2454      1.00000
      5      -0.0246      1.00000
      6       3.7909     -0.00000
      7       5.3802     -0.00000
      8       6.2463     -0.00000
      9       6.7518     -0.00000
     10       8.0979     -0.00000
     11       8.2409      0.00000
     12       8.6220      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0556      1.00000
      2      -6.6525      1.00000
      3      -4.6715      1.00000
      4      -1.7805      1.00000
      5       1.2093      1.00000
      6       2.1722      1.00052
      7       3.4741     -0.00000
      8       5.2347     -0.00000
      9       5.4289     -0.00000
     10       7.3836     -0.00000
     11       7.9033     -0.00000
     12       9.8086      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0556      1.00000
      2      -6.6525      1.00000
      3      -4.6715      1.00000
      4      -1.7805      1.00000
      5       1.2093      1.00000
      6       2.1722      1.00052
      7       3.4741     -0.00000
      8       5.2347     -0.00000
      9       5.4289     -0.00000
     10       7.3836     -0.00000
     11       7.9033     -0.00000
     12       9.8861      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0556      1.00000
      2      -6.6525      1.00000
      3      -4.6715      1.00000
      4      -1.7805      1.00000
      5       1.2093      1.00000
      6       2.1722      1.00052
      7       3.4741     -0.00000
      8       5.2347     -0.00000
      9       5.4289     -0.00000
     10       7.3836     -0.00000
     11       7.9033     -0.00000
     12      10.3267      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1728      1.00000
      2      -4.7630      1.00000
      3      -2.7987      1.00000
      4      -1.2155      1.00000
      5      -0.1847      1.00000
      6       0.7500      1.00000
      7       2.3830      1.02230
      8       3.3935     -0.00001
      9       5.1153     -0.00000
     10       6.9329     -0.00000
     11       7.8976     -0.00000
     12       9.7891      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1728      1.00000
      2      -4.7630      1.00000
      3      -2.7987      1.00000
      4      -1.2155      1.00000
      5      -0.1847      1.00000
      6       0.7500      1.00000
      7       2.3830      1.02230
      8       3.3935     -0.00001
      9       5.1153     -0.00000
     10       6.9329     -0.00000
     11       7.8976     -0.00000
     12       9.4643      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1728      1.00000
      2      -4.7630      1.00000
      3      -2.7987      1.00000
      4      -1.2155      1.00000
      5      -0.1847      1.00000
      6       0.7501      1.00000
      7       2.3830      1.02230
      8       3.3935     -0.00001
      9       5.1153     -0.00000
     10       6.9329     -0.00000
     11       7.8976     -0.00000
     12       9.1785      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8863      1.00000
      2      -3.8509      1.00000
      3      -2.5171      1.00000
      4      -2.4570      1.00000
      5      -0.8237      1.00000
      6       0.0389      1.00000
      7       2.4165      1.02986
      8       2.7888      0.18234
      9       5.2758     -0.00000
     10       5.7250     -0.00000
     11       8.5355      0.00000
     12       9.0743      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8863      1.00000
      2      -3.8509      1.00000
      3      -2.5171      1.00000
      4      -2.4570      1.00000
      5      -0.8237      1.00000
      6       0.0389      1.00000
      7       2.4165      1.02986
      8       2.7888      0.18234
      9       5.2758     -0.00000
     10       5.7250     -0.00000
     11       8.5355      0.00000
     12       9.1010      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8863      1.00000
      2      -3.8509      1.00000
      3      -2.5171      1.00000
      4      -2.4570      1.00000
      5      -0.8237      1.00000
      6       0.0389      1.00000
      7       2.4165      1.02986
      8       2.7888      0.18234
      9       5.2758     -0.00000
     10       5.7250     -0.00000
     11       8.5355      0.00000
     12       9.0682      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7653      1.00000
      2      -9.3754      1.00000
      3      -7.4059      1.00000
      4      -4.5238      1.00000
      5      -1.2641      1.00000
      6       2.7487      0.32510
      7       5.0515     -0.00000
      8       7.0381     -0.00000
      9       7.2227     -0.00000
     10      10.7158      0.00000
     11      10.7962      0.00000
     12      11.4125      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7653      1.00000
      2      -9.3754      1.00000
      3      -7.4059      1.00000
      4      -4.5238      1.00000
      5      -1.2641      1.00000
      6       2.7487      0.32509
      7       5.0515     -0.00000
      8       7.0381     -0.00000
      9       7.2227     -0.00000
     10      10.7158      0.00000
     11      10.7962      0.00000
     12      11.4146      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7653      1.00000
      2      -9.3754      1.00000
      3      -7.4059      1.00000
      4      -4.5238      1.00000
      5      -1.2641      1.00000
      6       2.7487      0.32510
      7       5.0515     -0.00000
      8       7.0381     -0.00000
      9       7.2227     -0.00000
     10      10.7158      0.00000
     11      10.7962      0.00000
     12      11.4128      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9325      1.00000
      2      -8.5389      1.00000
      3      -6.5648      1.00000
      4      -3.6703      1.00000
      5      -0.4337      1.00000
      6       3.4952     -0.00000
      7       5.7057     -0.00000
      8       7.1473     -0.00000
      9       7.7385     -0.00000
     10       8.1588     -0.00000
     11       8.5517      0.00000
     12       9.5500      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9325      1.00000
      2      -8.5389      1.00000
      3      -6.5648      1.00000
      4      -3.6703      1.00000
      5      -0.4337      1.00000
      6       3.4952     -0.00000
      7       5.7057     -0.00000
      8       7.1473     -0.00000
      9       7.7385     -0.00000
     10       8.1588     -0.00000
     11       8.5517      0.00000
     12       9.5500      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9325      1.00000
      2      -8.5389      1.00000
      3      -6.5648      1.00000
      4      -3.6703      1.00000
      5      -0.4337      1.00000
      6       3.4952     -0.00000
      7       5.7057     -0.00000
      8       7.1473     -0.00000
      9       7.7385     -0.00000
     10       8.1588     -0.00000
     11       8.5517      0.00000
     12       9.5499      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9325      1.00000
      2      -8.5389      1.00000
      3      -6.5648      1.00000
      4      -3.6703      1.00000
      5      -0.4337      1.00000
      6       3.4952     -0.00000
      7       5.7057     -0.00000
      8       7.1473     -0.00000
      9       7.7385     -0.00000
     10       8.1588     -0.00000
     11       8.5517      0.00000
     12       9.5500      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9325      1.00000
      2      -8.5389      1.00000
      3      -6.5648      1.00000
      4      -3.6703      1.00000
      5      -0.4337      1.00000
      6       3.4952     -0.00000
      7       5.7057     -0.00000
      8       7.1473     -0.00000
      9       7.7385     -0.00000
     10       8.1588     -0.00000
     11       8.5517      0.00000
     12       9.5500      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9325      1.00000
      2      -8.5389      1.00000
      3      -6.5648      1.00000
      4      -3.6703      1.00000
      5      -0.4337      1.00000
      6       3.4952     -0.00000
      7       5.7057     -0.00000
      8       7.1473     -0.00000
      9       7.7385     -0.00000
     10       8.1588     -0.00000
     11       8.5517      0.00000
     12       9.5505      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6819      1.00000
      2      -7.2819      1.00000
      3      -5.3022      1.00000
      4      -2.4007      1.00000
      5       0.7739      1.00000
      6       3.6317     -0.00000
      7       4.7515     -0.00000
      8       5.3630     -0.00000
      9       6.7197     -0.00000
     10       7.0880     -0.00000
     11       8.1990      0.00000
     12       8.9400      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6819      1.00000
      2      -7.2819      1.00000
      3      -5.3022      1.00000
      4      -2.4007      1.00000
      5       0.7739      1.00000
      6       3.6317     -0.00000
      7       4.7515     -0.00000
      8       5.3630     -0.00000
      9       6.7197     -0.00000
     10       7.0880     -0.00000
     11       8.1990      0.00000
     12       8.9400      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6819      1.00000
      2      -7.2819      1.00000
      3      -5.3022      1.00000
      4      -2.4007      1.00000
      5       0.7739      1.00000
      6       3.6317     -0.00000
      7       4.7515     -0.00000
      8       5.3630     -0.00000
      9       6.7197     -0.00000
     10       7.0880     -0.00000
     11       8.1990      0.00000
     12       8.9400      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6819      1.00000
      2      -7.2819      1.00000
      3      -5.3022      1.00000
      4      -2.4007      1.00000
      5       0.7739      1.00000
      6       3.6317     -0.00000
      7       4.7515     -0.00000
      8       5.3630     -0.00000
      9       6.7197     -0.00000
     10       7.0880     -0.00000
     11       8.1990      0.00000
     12       8.9400      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6819      1.00000
      2      -7.2819      1.00000
      3      -5.3022      1.00000
      4      -2.4007      1.00000
      5       0.7739      1.00000
      6       3.6317     -0.00000
      7       4.7515     -0.00000
      8       5.3630     -0.00000
      9       6.7197     -0.00000
     10       7.0880     -0.00000
     11       8.1990      0.00000
     12       8.9400      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6819      1.00000
      2      -7.2819      1.00000
      3      -5.3022      1.00000
      4      -2.4007      1.00000
      5       0.7739      1.00000
      6       3.6317     -0.00000
      7       4.7515     -0.00000
      8       5.3630     -0.00000
      9       6.7197     -0.00000
     10       7.0880     -0.00000
     11       8.1990      0.00000
     12       8.9399      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0104      1.00000
      2      -5.6024      1.00000
      3      -3.6236      1.00000
      4      -0.8068      1.00000
      5       0.5104      1.00000
      6       1.9404      1.00000
      7       2.7127      0.47291
      8       3.9531     -0.00000
      9       6.0574     -0.00000
     10       6.6449     -0.00000
     11       7.6176     -0.00000
     12       8.3361      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0104      1.00000
      2      -5.6024      1.00000
      3      -3.6236      1.00000
      4      -0.8068      1.00000
      5       0.5104      1.00000
      6       1.9404      1.00000
      7       2.7127      0.47291
      8       3.9531     -0.00000
      9       6.0574     -0.00000
     10       6.6449     -0.00000
     11       7.6176     -0.00000
     12       8.3363      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0104      1.00000
      2      -5.6024      1.00000
      3      -3.6236      1.00000
      4      -0.8068      1.00000
      5       0.5104      1.00000
      6       1.9404      1.00000
      7       2.7127      0.47291
      8       3.9531     -0.00000
      9       6.0574     -0.00000
     10       6.6449     -0.00000
     11       7.6176     -0.00000
     12       8.3363      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0104      1.00000
      2      -5.6024      1.00000
      3      -3.6236      1.00000
      4      -0.8068      1.00000
      5       0.5104      1.00000
      6       1.9404      1.00000
      7       2.7127      0.47291
      8       3.9531     -0.00000
      9       6.0574     -0.00000
     10       6.6449     -0.00000
     11       7.6176     -0.00000
     12       8.3363      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0104      1.00000
      2      -5.6024      1.00000
      3      -3.6236      1.00000
      4      -0.8068      1.00000
      5       0.5104      1.00000
      6       1.9404      1.00000
      7       2.7127      0.47291
      8       3.9531     -0.00000
      9       6.0574     -0.00000
     10       6.6449     -0.00000
     11       7.6176     -0.00000
     12       8.3363      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0104      1.00000
      2      -5.6024      1.00000
      3      -3.6236      1.00000
      4      -0.8068      1.00000
      5       0.5104      1.00000
      6       1.9404      1.00000
      7       2.7127      0.47291
      8       3.9531     -0.00000
      9       6.0574     -0.00000
     10       6.6449     -0.00000
     11       7.6176     -0.00000
     12       8.3364      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9154      1.00000
      2      -3.5083      1.00000
      3      -2.4129      1.00000
      4      -1.6642      1.00000
      5      -0.9105      1.00000
      6       0.9845      1.00000
      7       1.7400      1.00000
      8       3.9428     -0.00000
      9       4.5201     -0.00000
     10       6.7172     -0.00000
     11       7.1642     -0.00000
     12       8.0658     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9154      1.00000
      2      -3.5083      1.00000
      3      -2.4129      1.00000
      4      -1.6642      1.00000
      5      -0.9105      1.00000
      6       0.9845      1.00000
      7       1.7400      1.00000
      8       3.9428     -0.00000
      9       4.5201     -0.00000
     10       6.7172     -0.00000
     11       7.1642     -0.00000
     12       8.0658     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9154      1.00000
      2      -3.5083      1.00000
      3      -2.4129      1.00000
      4      -1.6642      1.00000
      5      -0.9105      1.00000
      6       0.9845      1.00000
      7       1.7400      1.00000
      8       3.9428     -0.00000
      9       4.5201     -0.00000
     10       6.7172     -0.00000
     11       7.1642     -0.00000
     12       8.0658     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9154      1.00000
      2      -3.5083      1.00000
      3      -2.4129      1.00000
      4      -1.6642      1.00000
      5      -0.9105      1.00000
      6       0.9845      1.00000
      7       1.7400      1.00000
      8       3.9428     -0.00000
      9       4.5201     -0.00000
     10       6.7172     -0.00000
     11       7.1642     -0.00000
     12       8.0658     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9154      1.00000
      2      -3.5083      1.00000
      3      -2.4129      1.00000
      4      -1.6642      1.00000
      5      -0.9105      1.00000
      6       0.9845      1.00000
      7       1.7400      1.00000
      8       3.9428     -0.00000
      9       4.5201     -0.00000
     10       6.7172     -0.00000
     11       7.1642     -0.00000
     12       8.0658     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9154      1.00000
      2      -3.5083      1.00000
      3      -2.4129      1.00000
      4      -1.6642      1.00000
      5      -0.9105      1.00000
      6       0.9845      1.00000
      7       1.7400      1.00000
      8       3.9428     -0.00000
      9       4.5201     -0.00000
     10       6.7172     -0.00000
     11       7.1642     -0.00000
     12       8.0658     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8905      1.00000
      2      -7.4915      1.00000
      3      -5.5126      1.00000
      4      -2.6100      1.00000
      5       0.5858      1.00000
      6       4.2717     -0.00000
      7       5.7145     -0.00000
      8       6.1698     -0.00000
      9       6.8397     -0.00000
     10       7.1970     -0.00000
     11       7.3303     -0.00000
     12       8.7126      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8905      1.00000
      2      -7.4915      1.00000
      3      -5.5126      1.00000
      4      -2.6100      1.00000
      5       0.5858      1.00000
      6       4.2717     -0.00000
      7       5.7145     -0.00000
      8       6.1698     -0.00000
      9       6.8397     -0.00000
     10       7.1970     -0.00000
     11       7.3303     -0.00000
     12       8.7126      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8905      1.00000
      2      -7.4915      1.00000
      3      -5.5126      1.00000
      4      -2.6100      1.00000
      5       0.5858      1.00000
      6       4.2717     -0.00000
      7       5.7145     -0.00000
      8       6.1698     -0.00000
      9       6.8397     -0.00000
     10       7.1970     -0.00000
     11       7.3303     -0.00000
     12       8.7126      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4290      1.00000
      2      -6.0223      1.00000
      3      -4.0409      1.00000
      4      -1.1586      1.00000
      5       1.7923      1.00000
      6       2.7600      0.28186
      7       4.0446     -0.00000
      8       4.7959     -0.00000
      9       5.6879     -0.00000
     10       5.9721     -0.00000
     11       6.6551     -0.00000
     12       7.7824     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4290      1.00000
      2      -6.0223      1.00000
      3      -4.0409      1.00000
      4      -1.1586      1.00000
      5       1.7923      1.00000
      6       2.7600      0.28186
      7       4.0446     -0.00000
      8       4.7959     -0.00000
      9       5.6879     -0.00000
     10       5.9721     -0.00000
     11       6.6551     -0.00000
     12       7.7824     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4290      1.00000
      2      -6.0223      1.00000
      3      -4.0409      1.00000
      4      -1.1586      1.00000
      5       1.7923      1.00000
      6       2.7600      0.28186
      7       4.0446     -0.00000
      8       4.7959     -0.00000
      9       5.6879     -0.00000
     10       5.9721     -0.00000
     11       6.6551     -0.00000
     12       7.7824     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4290      1.00000
      2      -6.0223      1.00000
      3      -4.0409      1.00000
      4      -1.1586      1.00000
      5       1.7923      1.00000
      6       2.7600      0.28186
      7       4.0446     -0.00000
      8       4.7959     -0.00000
      9       5.6879     -0.00000
     10       5.9721     -0.00000
     11       6.6551     -0.00000
     12       7.7824     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4290      1.00000
      2      -6.0223      1.00000
      3      -4.0409      1.00000
      4      -1.1586      1.00000
      5       1.7923      1.00000
      6       2.7600      0.28186
      7       4.0446     -0.00000
      8       4.7959     -0.00000
      9       5.6879     -0.00000
     10       5.9721     -0.00000
     11       6.6551     -0.00000
     12       7.7824     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4290      1.00000
      2      -6.0223      1.00000
      3      -4.0409      1.00000
      4      -1.1586      1.00000
      5       1.7923      1.00000
      6       2.7600      0.28186
      7       4.0446     -0.00000
      8       4.7959     -0.00000
      9       5.6879     -0.00000
     10       5.9721     -0.00000
     11       6.6551     -0.00000
     12       7.7824     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5446      1.00000
      2      -4.1327      1.00000
      3      -2.1755      1.00000
      4      -0.6001      1.00000
      5       0.4150      1.00000
      6       1.3473      1.00000
      7       2.9314     -0.03373
      8       3.7664     -0.00000
      9       4.4644     -0.00000
     10       5.4393     -0.00000
     11       6.2181     -0.00000
     12       7.6404     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5446      1.00000
      2      -4.1327      1.00000
      3      -2.1755      1.00000
      4      -0.6001      1.00000
      5       0.4150      1.00000
      6       1.3473      1.00000
      7       2.9314     -0.03373
      8       3.7664     -0.00000
      9       4.4644     -0.00000
     10       5.4393     -0.00000
     11       6.2181     -0.00000
     12       7.6403     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5446      1.00000
      2      -4.1327      1.00000
      3      -2.1755      1.00000
      4      -0.6001      1.00000
      5       0.4150      1.00000
      6       1.3473      1.00000
      7       2.9314     -0.03373
      8       3.7664     -0.00000
      9       4.4644     -0.00000
     10       5.4393     -0.00000
     11       6.2181     -0.00000
     12       7.6400     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5446      1.00000
      2      -4.1327      1.00000
      3      -2.1755      1.00000
      4      -0.6001      1.00000
      5       0.4150      1.00000
      6       1.3473      1.00000
      7       2.9314     -0.03373
      8       3.7664     -0.00000
      9       4.4644     -0.00000
     10       5.4393     -0.00000
     11       6.2181     -0.00000
     12       7.6400     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5446      1.00000
      2      -4.1327      1.00000
      3      -2.1755      1.00000
      4      -0.6001      1.00000
      5       0.4150      1.00000
      6       1.3473      1.00000
      7       2.9314     -0.03373
      8       3.7664     -0.00000
      9       4.4644     -0.00000
     10       5.4393     -0.00000
     11       6.2181     -0.00000
     12       7.6402     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5446      1.00000
      2      -4.1327      1.00000
      3      -2.1755      1.00000
      4      -0.6001      1.00000
      5       0.4150      1.00000
      6       1.3473      1.00000
      7       2.9314     -0.03373
      8       3.7664     -0.00000
      9       4.4644     -0.00000
     10       5.4393     -0.00000
     11       6.2181     -0.00000
     12       7.6399     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2619      1.00000
      2      -3.2208      1.00000
      3      -1.8847      1.00000
      4      -1.8429      1.00000
      5      -0.2240      1.00000
      6       0.6601      1.00000
      7       2.9069     -0.02544
      8       3.1458     -0.00403
      9       4.3060     -0.00000
     10       5.6305     -0.00000
     11       5.9960     -0.00000
     12       6.4672     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2619      1.00000
      2      -3.2208      1.00000
      3      -1.8847      1.00000
      4      -1.8429      1.00000
      5      -0.2240      1.00000
      6       0.6601      1.00000
      7       2.9069     -0.02544
      8       3.1458     -0.00403
      9       4.3060     -0.00000
     10       5.6305     -0.00000
     11       5.9960     -0.00000
     12       6.4672     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2619      1.00000
      2      -3.2208      1.00000
      3      -1.8847      1.00000
      4      -1.8429      1.00000
      5      -0.2240      1.00000
      6       0.6601      1.00000
      7       2.9069     -0.02544
      8       3.1458     -0.00403
      9       4.3060     -0.00000
     10       5.6305     -0.00000
     11       5.9960     -0.00000
     12       6.4672     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7545      1.00000
      2      -4.3419      1.00000
      3      -2.3739      1.00000
      4       0.3451      1.00000
      5       1.5607      1.00000
      6       1.8535      1.00000
      7       3.0131     -0.02615
      8       3.3019     -0.00011
      9       4.0378     -0.00000
     10       4.7954     -0.00000
     11       5.6265     -0.00000
     12       7.3324     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7545      1.00000
      2      -4.3419      1.00000
      3      -2.3739      1.00000
      4       0.3451      1.00000
      5       1.5607      1.00000
      6       1.8535      1.00000
      7       3.0131     -0.02615
      8       3.3019     -0.00011
      9       4.0378     -0.00000
     10       4.7954     -0.00000
     11       5.6265     -0.00000
     12       7.3324     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7545      1.00000
      2      -4.3419      1.00000
      3      -2.3739      1.00000
      4       0.3451      1.00000
      5       1.5607      1.00000
      6       1.8535      1.00000
      7       3.0131     -0.02615
      8       3.3019     -0.00011
      9       4.0378     -0.00000
     10       4.7954     -0.00000
     11       5.6265     -0.00000
     12       7.3324     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6592      1.00000
      2      -2.2569      1.00000
      3      -1.1684      1.00000
      4      -0.4582      1.00000
      5       0.3093      1.00000
      6       1.2230      1.00000
      7       2.1266      1.00016
      8       2.2977      1.00692
      9       3.5524     -0.00000
     10       4.8098     -0.00000
     11       5.4992     -0.00000
     12       5.7742     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6592      1.00000
      2      -2.2569      1.00000
      3      -1.1684      1.00000
      4      -0.4582      1.00000
      5       0.3093      1.00000
      6       1.2230      1.00000
      7       2.1266      1.00016
      8       2.2977      1.00692
      9       3.5524     -0.00000
     10       4.8098     -0.00000
     11       5.4992     -0.00000
     12       5.7742     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6592      1.00000
      2      -2.2569      1.00000
      3      -1.1684      1.00000
      4      -0.4582      1.00000
      5       0.3093      1.00000
      6       1.2230      1.00000
      7       2.1266      1.00016
      8       2.2977      1.00692
      9       3.5524     -0.00000
     10       4.8098     -0.00000
     11       5.4992     -0.00000
     12       5.7742     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6592      1.00000
      2      -2.2569      1.00000
      3      -1.1684      1.00000
      4      -0.4582      1.00000
      5       0.3093      1.00000
      6       1.2230      1.00000
      7       2.1266      1.00016
      8       2.2977      1.00692
      9       3.5524     -0.00000
     10       4.8098     -0.00000
     11       5.4992     -0.00000
     12       5.7742     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6592      1.00000
      2      -2.2569      1.00000
      3      -1.1684      1.00000
      4      -0.4582      1.00000
      5       0.3093      1.00000
      6       1.2230      1.00000
      7       2.1266      1.00016
      8       2.2977      1.00692
      9       3.5524     -0.00000
     10       4.8098     -0.00000
     11       5.4992     -0.00000
     12       5.7742     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6592      1.00000
      2      -2.2569      1.00000
      3      -1.1684      1.00000
      4      -0.4582      1.00000
      5       0.3093      1.00000
      6       1.2230      1.00000
      7       2.1266      1.00016
      8       2.2977      1.00692
      9       3.5524     -0.00000
     10       4.8098     -0.00000
     11       5.4992     -0.00000
     12       5.7742     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4219      1.00000
      2      -1.3455      1.00000
      3      -1.3454      1.00000
      4      -0.0670      1.00000
      5      -0.0595      1.00000
      6      -0.0204      1.00000
      7       1.6613      1.00000
      8       1.6624      1.00000
      9       3.1412     -0.00437
     10       4.9276     -0.00000
     11       5.3093     -0.00000
     12       5.3149     -0.00000
 Fermi energy:         2.7057138173

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3895      1.00000
      2     -10.0023      1.00000
      3      -8.0364      1.00000
      4      -5.1664      1.00000
      5      -1.8920      1.00000
      6       2.1452      1.00027
      7       4.5243     -0.00000
      8       6.5275     -0.00000
      9       6.7283     -0.00000
     10      10.8511      0.00000
     11      10.8744      0.00000
     12      15.5007      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1815      1.00000
      2      -9.7934      1.00000
      3      -7.8262      1.00000
      4      -4.9519      1.00000
      5      -1.6823      1.00000
      6       2.3504      1.01522
      7       4.7017     -0.00000
      8       6.7003     -0.00000
      9       6.8971     -0.00000
     10      10.9787      0.00000
     11      11.0096      0.00000
     12      12.5981      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1815      1.00000
      2      -9.7934      1.00000
      3      -7.8262      1.00000
      4      -4.9519      1.00000
      5      -1.6823      1.00000
      6       2.3504      1.01522
      7       4.7017     -0.00000
      8       6.7003     -0.00000
      9       6.8971     -0.00000
     10      10.9787      0.00000
     11      11.0096      0.00000
     12      12.5981      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1815      1.00000
      2      -9.7934      1.00000
      3      -7.8262      1.00000
      4      -4.9519      1.00000
      5      -1.6823      1.00000
      6       2.3504      1.01522
      7       4.7017     -0.00000
      8       6.7003     -0.00000
      9       6.8971     -0.00000
     10      10.9787      0.00000
     11      11.0096      0.00000
     12      12.5981      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5571      1.00000
      2      -9.1664      1.00000
      3      -7.1957      1.00000
      4      -4.3101      1.00000
      5      -1.0558      1.00000
      6       2.9413     -0.03505
      7       5.2220     -0.00000
      8       7.1868     -0.00000
      9       7.3676     -0.00000
     10       9.0886      0.00000
     11      10.0774      0.00000
     12      11.4585      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5571      1.00000
      2      -9.1664      1.00000
      3      -7.1957      1.00000
      4      -4.3101      1.00000
      5      -1.0558      1.00000
      6       2.9413     -0.03505
      7       5.2220     -0.00000
      8       7.1868     -0.00000
      9       7.3676     -0.00000
     10       9.0886      0.00000
     11      10.0774      0.00000
     12      11.4585      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5571      1.00000
      2      -9.1664      1.00000
      3      -7.1957      1.00000
      4      -4.3101      1.00000
      5      -1.0558      1.00000
      6       2.9413     -0.03505
      7       5.2220     -0.00000
      8       7.1868     -0.00000
      9       7.3676     -0.00000
     10       9.0886      0.00000
     11      10.0774      0.00000
     12      11.4585      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5159      1.00000
      2      -8.1202      1.00000
      3      -6.1440      1.00000
      4      -3.2454      1.00000
      5      -0.0246      1.00000
      6       3.7908     -0.00000
      7       5.3802     -0.00000
      8       6.2463     -0.00000
      9       6.7518     -0.00000
     10       8.0979     -0.00000
     11       8.2409      0.00000
     12       8.6220      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5159      1.00000
      2      -8.1202      1.00000
      3      -6.1440      1.00000
      4      -3.2454      1.00000
      5      -0.0246      1.00000
      6       3.7908     -0.00000
      7       5.3802     -0.00000
      8       6.2463     -0.00000
      9       6.7518     -0.00000
     10       8.0979     -0.00000
     11       8.2409      0.00000
     12       8.6220      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5159      1.00000
      2      -8.1202      1.00000
      3      -6.1440      1.00000
      4      -3.2454      1.00000
      5      -0.0246      1.00000
      6       3.7908     -0.00000
      7       5.3802     -0.00000
      8       6.2463     -0.00000
      9       6.7518     -0.00000
     10       8.0979     -0.00000
     11       8.2409      0.00000
     12       8.6220      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0556      1.00000
      2      -6.6525      1.00000
      3      -4.6715      1.00000
      4      -1.7805      1.00000
      5       1.2093      1.00000
      6       2.1722      1.00052
      7       3.4741     -0.00000
      8       5.2347     -0.00000
      9       5.4289     -0.00000
     10       7.3836     -0.00000
     11       7.9033     -0.00000
     12       9.2981      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0556      1.00000
      2      -6.6525      1.00000
      3      -4.6715      1.00000
      4      -1.7805      1.00000
      5       1.2093      1.00000
      6       2.1722      1.00052
      7       3.4741     -0.00000
      8       5.2347     -0.00000
      9       5.4289     -0.00000
     10       7.3836     -0.00000
     11       7.9033     -0.00000
     12       9.6882      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0556      1.00000
      2      -6.6525      1.00000
      3      -4.6715      1.00000
      4      -1.7805      1.00000
      5       1.2093      1.00000
      6       2.1722      1.00052
      7       3.4741     -0.00000
      8       5.2347     -0.00000
      9       5.4289     -0.00000
     10       7.3836     -0.00000
     11       7.9033     -0.00000
     12       9.2956      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1728      1.00000
      2      -4.7630      1.00000
      3      -2.7987      1.00000
      4      -1.2155      1.00000
      5      -0.1847      1.00000
      6       0.7500      1.00000
      7       2.3830      1.02230
      8       3.3935     -0.00001
      9       5.1153     -0.00000
     10       6.9329     -0.00000
     11       7.8976     -0.00000
     12       9.5565      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1728      1.00000
      2      -4.7630      1.00000
      3      -2.7987      1.00000
      4      -1.2155      1.00000
      5      -0.1847      1.00000
      6       0.7500      1.00000
      7       2.3830      1.02230
      8       3.3935     -0.00001
      9       5.1153     -0.00000
     10       6.9329     -0.00000
     11       7.8976     -0.00000
     12       8.9637      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1728      1.00000
      2      -4.7630      1.00000
      3      -2.7987      1.00000
      4      -1.2155      1.00000
      5      -0.1847      1.00000
      6       0.7500      1.00000
      7       2.3830      1.02230
      8       3.3935     -0.00001
      9       5.1153     -0.00000
     10       6.9329     -0.00000
     11       7.8976     -0.00000
     12       9.2533      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8863      1.00000
      2      -3.8509      1.00000
      3      -2.5171      1.00000
      4      -2.4570      1.00000
      5      -0.8237      1.00000
      6       0.0389      1.00000
      7       2.4165      1.02986
      8       2.7888      0.18234
      9       5.2758     -0.00000
     10       5.7250     -0.00000
     11       8.5355      0.00000
     12       9.0685      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8863      1.00000
      2      -3.8509      1.00000
      3      -2.5171      1.00000
      4      -2.4570      1.00000
      5      -0.8237      1.00000
      6       0.0389      1.00000
      7       2.4165      1.02986
      8       2.7888      0.18234
      9       5.2758     -0.00000
     10       5.7250     -0.00000
     11       8.5355      0.00000
     12       9.0688      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8863      1.00000
      2      -3.8509      1.00000
      3      -2.5171      1.00000
      4      -2.4570      1.00000
      5      -0.8237      1.00000
      6       0.0389      1.00000
      7       2.4165      1.02986
      8       2.7888      0.18234
      9       5.2758     -0.00000
     10       5.7250     -0.00000
     11       8.5355      0.00000
     12       9.0682      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7653      1.00000
      2      -9.3754      1.00000
      3      -7.4059      1.00000
      4      -4.5238      1.00000
      5      -1.2641      1.00000
      6       2.7487      0.32510
      7       5.0515     -0.00000
      8       7.0381     -0.00000
      9       7.2227     -0.00000
     10      10.7158      0.00000
     11      10.7962      0.00000
     12      11.4127      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7653      1.00000
      2      -9.3754      1.00000
      3      -7.4059      1.00000
      4      -4.5238      1.00000
      5      -1.2641      1.00000
      6       2.7487      0.32510
      7       5.0515     -0.00000
      8       7.0381     -0.00000
      9       7.2227     -0.00000
     10      10.7158      0.00000
     11      10.7962      0.00000
     12      11.4128      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7653      1.00000
      2      -9.3754      1.00000
      3      -7.4059      1.00000
      4      -4.5238      1.00000
      5      -1.2641      1.00000
      6       2.7487      0.32510
      7       5.0515     -0.00000
      8       7.0381     -0.00000
      9       7.2227     -0.00000
     10      10.7158      0.00000
     11      10.7962      0.00000
     12      11.4146      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9325      1.00000
      2      -8.5389      1.00000
      3      -6.5648      1.00000
      4      -3.6703      1.00000
      5      -0.4337      1.00000
      6       3.4952     -0.00000
      7       5.7057     -0.00000
      8       7.1473     -0.00000
      9       7.7385     -0.00000
     10       8.1588     -0.00000
     11       8.5517      0.00000
     12       9.5499      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9325      1.00000
      2      -8.5389      1.00000
      3      -6.5648      1.00000
      4      -3.6703      1.00000
      5      -0.4337      1.00000
      6       3.4952     -0.00000
      7       5.7057     -0.00000
      8       7.1473     -0.00000
      9       7.7385     -0.00000
     10       8.1588     -0.00000
     11       8.5517      0.00000
     12       9.5499      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9325      1.00000
      2      -8.5389      1.00000
      3      -6.5648      1.00000
      4      -3.6703      1.00000
      5      -0.4337      1.00000
      6       3.4952     -0.00000
      7       5.7057     -0.00000
      8       7.1473     -0.00000
      9       7.7385     -0.00000
     10       8.1588     -0.00000
     11       8.5517      0.00000
     12       9.5499      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9325      1.00000
      2      -8.5389      1.00000
      3      -6.5648      1.00000
      4      -3.6703      1.00000
      5      -0.4337      1.00000
      6       3.4952     -0.00000
      7       5.7057     -0.00000
      8       7.1473     -0.00000
      9       7.7385     -0.00000
     10       8.1588     -0.00000
     11       8.5517      0.00000
     12       9.5499      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9325      1.00000
      2      -8.5389      1.00000
      3      -6.5648      1.00000
      4      -3.6703      1.00000
      5      -0.4337      1.00000
      6       3.4952     -0.00000
      7       5.7057     -0.00000
      8       7.1473     -0.00000
      9       7.7385     -0.00000
     10       8.1588     -0.00000
     11       8.5517      0.00000
     12       9.5499      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9325      1.00000
      2      -8.5389      1.00000
      3      -6.5648      1.00000
      4      -3.6703      1.00000
      5      -0.4337      1.00000
      6       3.4952     -0.00000
      7       5.7057     -0.00000
      8       7.1473     -0.00000
      9       7.7385     -0.00000
     10       8.1588     -0.00000
     11       8.5517      0.00000
     12       9.5499      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6819      1.00000
      2      -7.2819      1.00000
      3      -5.3022      1.00000
      4      -2.4007      1.00000
      5       0.7739      1.00000
      6       3.6317     -0.00000
      7       4.7515     -0.00000
      8       5.3630     -0.00000
      9       6.7197     -0.00000
     10       7.0880     -0.00000
     11       8.1990      0.00000
     12       8.9381      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6819      1.00000
      2      -7.2819      1.00000
      3      -5.3022      1.00000
      4      -2.4007      1.00000
      5       0.7739      1.00000
      6       3.6317     -0.00000
      7       4.7515     -0.00000
      8       5.3630     -0.00000
      9       6.7197     -0.00000
     10       7.0880     -0.00000
     11       8.1990      0.00000
     12       8.9381      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6819      1.00000
      2      -7.2819      1.00000
      3      -5.3022      1.00000
      4      -2.4007      1.00000
      5       0.7739      1.00000
      6       3.6317     -0.00000
      7       4.7515     -0.00000
      8       5.3630     -0.00000
      9       6.7197     -0.00000
     10       7.0880     -0.00000
     11       8.1990      0.00000
     12       8.9381      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6819      1.00000
      2      -7.2819      1.00000
      3      -5.3022      1.00000
      4      -2.4007      1.00000
      5       0.7739      1.00000
      6       3.6317     -0.00000
      7       4.7515     -0.00000
      8       5.3630     -0.00000
      9       6.7197     -0.00000
     10       7.0880     -0.00000
     11       8.1990      0.00000
     12       8.9381      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6819      1.00000
      2      -7.2819      1.00000
      3      -5.3022      1.00000
      4      -2.4007      1.00000
      5       0.7739      1.00000
      6       3.6317     -0.00000
      7       4.7515     -0.00000
      8       5.3630     -0.00000
      9       6.7197     -0.00000
     10       7.0880     -0.00000
     11       8.1990      0.00000
     12       8.9381      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6819      1.00000
      2      -7.2819      1.00000
      3      -5.3022      1.00000
      4      -2.4007      1.00000
      5       0.7739      1.00000
      6       3.6317     -0.00000
      7       4.7515     -0.00000
      8       5.3630     -0.00000
      9       6.7197     -0.00000
     10       7.0880     -0.00000
     11       8.1990      0.00000
     12       8.9381      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0104      1.00000
      2      -5.6024      1.00000
      3      -3.6236      1.00000
      4      -0.8068      1.00000
      5       0.5104      1.00000
      6       1.9404      1.00000
      7       2.7127      0.47293
      8       3.9531     -0.00000
      9       6.0574     -0.00000
     10       6.6449     -0.00000
     11       7.6176     -0.00000
     12       8.3205      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0104      1.00000
      2      -5.6024      1.00000
      3      -3.6236      1.00000
      4      -0.8068      1.00000
      5       0.5104      1.00000
      6       1.9404      1.00000
      7       2.7127      0.47293
      8       3.9531     -0.00000
      9       6.0574     -0.00000
     10       6.6449     -0.00000
     11       7.6176     -0.00000
     12       8.3205      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0104      1.00000
      2      -5.6024      1.00000
      3      -3.6236      1.00000
      4      -0.8068      1.00000
      5       0.5104      1.00000
      6       1.9404      1.00000
      7       2.7127      0.47293
      8       3.9531     -0.00000
      9       6.0574     -0.00000
     10       6.6449     -0.00000
     11       7.6176     -0.00000
     12       8.3205      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0104      1.00000
      2      -5.6024      1.00000
      3      -3.6236      1.00000
      4      -0.8068      1.00000
      5       0.5104      1.00000
      6       1.9404      1.00000
      7       2.7127      0.47293
      8       3.9531     -0.00000
      9       6.0574     -0.00000
     10       6.6449     -0.00000
     11       7.6176     -0.00000
     12       8.3206      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0104      1.00000
      2      -5.6024      1.00000
      3      -3.6236      1.00000
      4      -0.8068      1.00000
      5       0.5104      1.00000
      6       1.9404      1.00000
      7       2.7127      0.47293
      8       3.9531     -0.00000
      9       6.0574     -0.00000
     10       6.6449     -0.00000
     11       7.6176     -0.00000
     12       8.3206      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0104      1.00000
      2      -5.6024      1.00000
      3      -3.6236      1.00000
      4      -0.8068      1.00000
      5       0.5104      1.00000
      6       1.9404      1.00000
      7       2.7127      0.47293
      8       3.9531     -0.00000
      9       6.0574     -0.00000
     10       6.6449     -0.00000
     11       7.6176     -0.00000
     12       8.3205      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9154      1.00000
      2      -3.5083      1.00000
      3      -2.4129      1.00000
      4      -1.6642      1.00000
      5      -0.9105      1.00000
      6       0.9845      1.00000
      7       1.7400      1.00000
      8       3.9428     -0.00000
      9       4.5201     -0.00000
     10       6.7172     -0.00000
     11       7.1642     -0.00000
     12       8.0658     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9154      1.00000
      2      -3.5083      1.00000
      3      -2.4129      1.00000
      4      -1.6642      1.00000
      5      -0.9105      1.00000
      6       0.9845      1.00000
      7       1.7400      1.00000
      8       3.9428     -0.00000
      9       4.5201     -0.00000
     10       6.7172     -0.00000
     11       7.1642     -0.00000
     12       8.0658     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9154      1.00000
      2      -3.5083      1.00000
      3      -2.4129      1.00000
      4      -1.6642      1.00000
      5      -0.9105      1.00000
      6       0.9845      1.00000
      7       1.7400      1.00000
      8       3.9428     -0.00000
      9       4.5201     -0.00000
     10       6.7172     -0.00000
     11       7.1642     -0.00000
     12       8.0658     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9154      1.00000
      2      -3.5083      1.00000
      3      -2.4129      1.00000
      4      -1.6642      1.00000
      5      -0.9105      1.00000
      6       0.9845      1.00000
      7       1.7400      1.00000
      8       3.9428     -0.00000
      9       4.5201     -0.00000
     10       6.7172     -0.00000
     11       7.1642     -0.00000
     12       8.0658     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9154      1.00000
      2      -3.5083      1.00000
      3      -2.4129      1.00000
      4      -1.6642      1.00000
      5      -0.9105      1.00000
      6       0.9845      1.00000
      7       1.7400      1.00000
      8       3.9428     -0.00000
      9       4.5201     -0.00000
     10       6.7172     -0.00000
     11       7.1642     -0.00000
     12       8.0658     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9154      1.00000
      2      -3.5083      1.00000
      3      -2.4129      1.00000
      4      -1.6642      1.00000
      5      -0.9105      1.00000
      6       0.9845      1.00000
      7       1.7400      1.00000
      8       3.9428     -0.00000
      9       4.5201     -0.00000
     10       6.7172     -0.00000
     11       7.1642     -0.00000
     12       8.0658     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8905      1.00000
      2      -7.4915      1.00000
      3      -5.5126      1.00000
      4      -2.6100      1.00000
      5       0.5858      1.00000
      6       4.2717     -0.00000
      7       5.7145     -0.00000
      8       6.1698     -0.00000
      9       6.8397     -0.00000
     10       7.1970     -0.00000
     11       7.3303     -0.00000
     12       8.7126      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8905      1.00000
      2      -7.4915      1.00000
      3      -5.5126      1.00000
      4      -2.6100      1.00000
      5       0.5858      1.00000
      6       4.2717     -0.00000
      7       5.7145     -0.00000
      8       6.1698     -0.00000
      9       6.8397     -0.00000
     10       7.1970     -0.00000
     11       7.3303     -0.00000
     12       8.7126      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8905      1.00000
      2      -7.4915      1.00000
      3      -5.5126      1.00000
      4      -2.6100      1.00000
      5       0.5858      1.00000
      6       4.2717     -0.00000
      7       5.7145     -0.00000
      8       6.1698     -0.00000
      9       6.8397     -0.00000
     10       7.1970     -0.00000
     11       7.3303     -0.00000
     12       8.7126      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4290      1.00000
      2      -6.0223      1.00000
      3      -4.0409      1.00000
      4      -1.1586      1.00000
      5       1.7923      1.00000
      6       2.7600      0.28187
      7       4.0446     -0.00000
      8       4.7959     -0.00000
      9       5.6879     -0.00000
     10       5.9721     -0.00000
     11       6.6551     -0.00000
     12       7.7824     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4290      1.00000
      2      -6.0223      1.00000
      3      -4.0409      1.00000
      4      -1.1586      1.00000
      5       1.7923      1.00000
      6       2.7600      0.28187
      7       4.0446     -0.00000
      8       4.7959     -0.00000
      9       5.6879     -0.00000
     10       5.9721     -0.00000
     11       6.6551     -0.00000
     12       7.7824     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4290      1.00000
      2      -6.0223      1.00000
      3      -4.0409      1.00000
      4      -1.1586      1.00000
      5       1.7923      1.00000
      6       2.7600      0.28187
      7       4.0446     -0.00000
      8       4.7959     -0.00000
      9       5.6879     -0.00000
     10       5.9721     -0.00000
     11       6.6551     -0.00000
     12       7.7824     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4290      1.00000
      2      -6.0223      1.00000
      3      -4.0409      1.00000
      4      -1.1586      1.00000
      5       1.7923      1.00000
      6       2.7600      0.28187
      7       4.0446     -0.00000
      8       4.7959     -0.00000
      9       5.6879     -0.00000
     10       5.9721     -0.00000
     11       6.6551     -0.00000
     12       7.7824     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4290      1.00000
      2      -6.0223      1.00000
      3      -4.0409      1.00000
      4      -1.1586      1.00000
      5       1.7923      1.00000
      6       2.7600      0.28187
      7       4.0446     -0.00000
      8       4.7959     -0.00000
      9       5.6879     -0.00000
     10       5.9721     -0.00000
     11       6.6551     -0.00000
     12       7.7824     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4290      1.00000
      2      -6.0223      1.00000
      3      -4.0409      1.00000
      4      -1.1586      1.00000
      5       1.7923      1.00000
      6       2.7600      0.28187
      7       4.0446     -0.00000
      8       4.7959     -0.00000
      9       5.6879     -0.00000
     10       5.9721     -0.00000
     11       6.6551     -0.00000
     12       7.7824     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5446      1.00000
      2      -4.1327      1.00000
      3      -2.1755      1.00000
      4      -0.6001      1.00000
      5       0.4150      1.00000
      6       1.3473      1.00000
      7       2.9314     -0.03373
      8       3.7664     -0.00000
      9       4.4644     -0.00000
     10       5.4393     -0.00000
     11       6.2181     -0.00000
     12       7.6406     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5446      1.00000
      2      -4.1327      1.00000
      3      -2.1755      1.00000
      4      -0.6001      1.00000
      5       0.4150      1.00000
      6       1.3473      1.00000
      7       2.9314     -0.03373
      8       3.7664     -0.00000
      9       4.4644     -0.00000
     10       5.4393     -0.00000
     11       6.2181     -0.00000
     12       7.6407     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5446      1.00000
      2      -4.1327      1.00000
      3      -2.1755      1.00000
      4      -0.6001      1.00000
      5       0.4150      1.00000
      6       1.3473      1.00000
      7       2.9314     -0.03373
      8       3.7664     -0.00000
      9       4.4644     -0.00000
     10       5.4393     -0.00000
     11       6.2181     -0.00000
     12       7.6409     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5446      1.00000
      2      -4.1327      1.00000
      3      -2.1755      1.00000
      4      -0.6001      1.00000
      5       0.4150      1.00000
      6       1.3473      1.00000
      7       2.9314     -0.03373
      8       3.7664     -0.00000
      9       4.4644     -0.00000
     10       5.4393     -0.00000
     11       6.2181     -0.00000
     12       7.6409     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5446      1.00000
      2      -4.1327      1.00000
      3      -2.1755      1.00000
      4      -0.6001      1.00000
      5       0.4150      1.00000
      6       1.3473      1.00000
      7       2.9314     -0.03373
      8       3.7664     -0.00000
      9       4.4644     -0.00000
     10       5.4393     -0.00000
     11       6.2181     -0.00000
     12       7.6410     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5446      1.00000
      2      -4.1327      1.00000
      3      -2.1755      1.00000
      4      -0.6001      1.00000
      5       0.4150      1.00000
      6       1.3473      1.00000
      7       2.9314     -0.03373
      8       3.7664     -0.00000
      9       4.4644     -0.00000
     10       5.4393     -0.00000
     11       6.2181     -0.00000
     12       7.6408     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2619      1.00000
      2      -3.2208      1.00000
      3      -1.8847      1.00000
      4      -1.8429      1.00000
      5      -0.2240      1.00000
      6       0.6601      1.00000
      7       2.9069     -0.02544
      8       3.1458     -0.00403
      9       4.3060     -0.00000
     10       5.6305     -0.00000
     11       5.9960     -0.00000
     12       6.4672     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2619      1.00000
      2      -3.2208      1.00000
      3      -1.8847      1.00000
      4      -1.8429      1.00000
      5      -0.2240      1.00000
      6       0.6601      1.00000
      7       2.9069     -0.02544
      8       3.1458     -0.00403
      9       4.3060     -0.00000
     10       5.6305     -0.00000
     11       5.9960     -0.00000
     12       6.4672     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2619      1.00000
      2      -3.2208      1.00000
      3      -1.8847      1.00000
      4      -1.8429      1.00000
      5      -0.2240      1.00000
      6       0.6601      1.00000
      7       2.9069     -0.02544
      8       3.1458     -0.00403
      9       4.3060     -0.00000
     10       5.6305     -0.00000
     11       5.9960     -0.00000
     12       6.4672     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7545      1.00000
      2      -4.3419      1.00000
      3      -2.3739      1.00000
      4       0.3451      1.00000
      5       1.5607      1.00000
      6       1.8535      1.00000
      7       3.0131     -0.02615
      8       3.3019     -0.00011
      9       4.0378     -0.00000
     10       4.7954     -0.00000
     11       5.6265     -0.00000
     12       7.3324     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7545      1.00000
      2      -4.3419      1.00000
      3      -2.3739      1.00000
      4       0.3451      1.00000
      5       1.5607      1.00000
      6       1.8535      1.00000
      7       3.0131     -0.02615
      8       3.3019     -0.00011
      9       4.0378     -0.00000
     10       4.7954     -0.00000
     11       5.6265     -0.00000
     12       7.3324     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7545      1.00000
      2      -4.3419      1.00000
      3      -2.3739      1.00000
      4       0.3451      1.00000
      5       1.5607      1.00000
      6       1.8535      1.00000
      7       3.0131     -0.02615
      8       3.3019     -0.00011
      9       4.0378     -0.00000
     10       4.7954     -0.00000
     11       5.6265     -0.00000
     12       7.3324     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6592      1.00000
      2      -2.2569      1.00000
      3      -1.1684      1.00000
      4      -0.4582      1.00000
      5       0.3093      1.00000
      6       1.2230      1.00000
      7       2.1266      1.00016
      8       2.2977      1.00692
      9       3.5524     -0.00000
     10       4.8098     -0.00000
     11       5.4992     -0.00000
     12       5.7742     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6592      1.00000
      2      -2.2569      1.00000
      3      -1.1684      1.00000
      4      -0.4582      1.00000
      5       0.3093      1.00000
      6       1.2230      1.00000
      7       2.1266      1.00016
      8       2.2977      1.00692
      9       3.5524     -0.00000
     10       4.8098     -0.00000
     11       5.4992     -0.00000
     12       5.7742     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6592      1.00000
      2      -2.2569      1.00000
      3      -1.1684      1.00000
      4      -0.4582      1.00000
      5       0.3093      1.00000
      6       1.2230      1.00000
      7       2.1266      1.00016
      8       2.2977      1.00692
      9       3.5524     -0.00000
     10       4.8098     -0.00000
     11       5.4992     -0.00000
     12       5.7742     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6592      1.00000
      2      -2.2569      1.00000
      3      -1.1684      1.00000
      4      -0.4582      1.00000
      5       0.3093      1.00000
      6       1.2230      1.00000
      7       2.1266      1.00016
      8       2.2977      1.00692
      9       3.5524     -0.00000
     10       4.8098     -0.00000
     11       5.4992     -0.00000
     12       5.7742     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6592      1.00000
      2      -2.2569      1.00000
      3      -1.1684      1.00000
      4      -0.4582      1.00000
      5       0.3093      1.00000
      6       1.2230      1.00000
      7       2.1266      1.00016
      8       2.2977      1.00692
      9       3.5524     -0.00000
     10       4.8098     -0.00000
     11       5.4992     -0.00000
     12       5.7742     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6592      1.00000
      2      -2.2569      1.00000
      3      -1.1684      1.00000
      4      -0.4582      1.00000
      5       0.3093      1.00000
      6       1.2230      1.00000
      7       2.1266      1.00016
      8       2.2977      1.00692
      9       3.5524     -0.00000
     10       4.8098     -0.00000
     11       5.4992     -0.00000
     12       5.7742     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4219      1.00000
      2      -1.3455      1.00000
      3      -1.3454      1.00000
      4      -0.0670      1.00000
      5      -0.0595      1.00000
      6      -0.0204      1.00000
      7       1.6613      1.00000
      8       1.6624      1.00000
      9       3.1412     -0.00437
     10       4.9276     -0.00000
     11       5.3093     -0.00000
     12       5.3149     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.085  13.802   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.802  23.556   0.000  -0.004   0.000   0.000  -0.011   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.011  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.085  13.802  -0.000  -0.002   0.000  -0.000  -0.007   0.000
 13.802  23.556  -0.000  -0.004   0.000  -0.000  -0.011   0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880   0.000  -0.000   5.471   0.000
  0.000   0.000   0.000   0.000   1.879   0.000   0.000   5.468
 -0.000  -0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.011  -0.000   5.471   0.000  -0.000  15.782   0.000
  0.000   0.000   0.000   0.000   5.468   0.000   0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
116.105 -62.012  -0.000  -0.189  -0.000   0.000  -0.006   0.000
-62.012  33.121   0.000   0.092   0.000  -0.000   0.005  -0.000
 -0.000   0.000   2.110   0.000  -0.000  -0.327  -0.000   0.000
 -0.189   0.092   0.000   1.655  -0.000  -0.000  -0.254   0.000
 -0.000   0.000  -0.000  -0.000   2.110   0.000   0.000  -0.327
  0.000  -0.000  -0.327  -0.000   0.000   0.051   0.000  -0.000
 -0.006   0.005  -0.000  -0.254   0.000   0.000   0.039  -0.000
  0.000  -0.000   0.000   0.000  -0.327  -0.000  -0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0014: real time      0.0015
    FORHF :  cpu time    263.5233: real time    265.4086
    FORNL :  cpu time      0.3732: real time      0.3783
    FORCOR:  cpu time      1.8833: real time      1.8941
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.605E-07 0.683E-07 0.157E+03   0.437E-13 0.298E-13 -.156E+03   -.474E-06 -.123E-06 -.108E+01
   0.237E-05 -.264E-05 0.536E+02   -.145E-12 -.858E-13 -.534E+02   -.263E-05 0.282E-05 -.203E+00
   0.101E-05 -.250E-05 -.534E+02   0.145E-12 0.892E-13 0.532E+02   -.103E-05 0.321E-05 0.189E+00
   -.194E-05 -.176E-05 -.157E+03   -.425E-13 -.284E-13 0.156E+03   0.197E-05 0.199E-05 0.113E+01
 -----------------------------------------------------------------------------------------------
   0.143E-05 -.736E-05 -.204E-01   0.721E-15 0.484E-14 0.284E-13   -.217E-05 0.790E-05 0.364E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000      0.032970
      1.42873      0.82488      2.35119         0.000000      0.000000     -0.003315
      2.85746      1.64976      4.62876        -0.000000      0.000000     -0.010295
      0.00000      0.00000      6.97273        -0.000000     -0.000000     -0.019361
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000001      0.018159


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.94485578 eV

  energy  without entropy=      -10.94101161  energy(sigma->0) =      -10.94357439
 
 d Force = 0.4426860E-04[ 0.409E-04, 0.476E-04]  d Energy = 0.5396987E-04-0.970E-05
 d Force =-0.2166579E+00[-0.217E+00,-0.217E+00]  d Ewald  =-0.2166579E+00 0.383E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.8667: real time      1.8778


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.237E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  11.9937
 eigenvalue spectrum of G is 11.9937


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0054: real time      0.0526
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0487: real time      0.0489
    POTLOK:  cpu time      1.8648: real time      1.8765
    EDDIAG:  cpu time    321.3396: real time    323.9655
    CHARGE:  cpu time      0.2012: real time      0.2028
 writing wavefunctions
     LOOP+:  cpu time   2525.7379: real time   2546.6999


--------------------------------------- Iteration     19(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6445: real time      0.6502
    SETDIJ:  cpu time      1.2210: real time      1.2262
    TRIAL :  cpu time    321.0561: real time    323.6758
    CORREC:  cpu time      0.0029: real time      0.0030
    CHARGE:  cpu time      0.2017: real time      0.2035
    --------------------------------------------
      LOOP:  cpu time    323.1333: real time    325.7666

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1460893E-02  (-0.6820285E-03)
 number of electron      12.0000000 magnetization      -0.0000023
 augmentation part       -0.0009535 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       285.84585185
  -Hartree energ DENC   =      -517.02764605
  -exchange      EXHF   =        26.55155994
  -V(xc)+E(xc)   XCENC  =       -66.87186195
  PAW double counting   =     81229.37932325   -81148.61697079
  entropy T*S    EENTRO =        -0.00376439
  eigenvalues    EBANDS =       -35.10930805
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94338836 eV

  energy without entropy =      -10.93962396  energy(sigma->0) =      -10.94213356
  exchange ACFDT corr.  =        -0.00494172  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6442: real time      0.6499
    SETDIJ:  cpu time      1.2215: real time      1.2267
    TRIAL :  cpu time    321.3417: real time    323.9655
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2018: real time      0.2035
    --------------------------------------------
      LOOP:  cpu time    323.4128: real time    326.0492

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5400374E-03  (-0.5385571E-03)
 number of electron      12.0000000 magnetization      -0.0000022
 augmentation part       -0.0009440 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       285.84585185
  -Hartree energ DENC   =      -517.24783464
  -exchange      EXHF   =        26.55335898
  -V(xc)+E(xc)   XCENC  =       -66.87125826
  PAW double counting   =     81233.66446625   -81152.90213493
  entropy T*S    EENTRO =        -0.00375932
  eigenvalues    EBANDS =       -34.89204640
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94392839 eV

  energy without entropy =      -10.94016907  energy(sigma->0) =      -10.94267529
  exchange ACFDT corr.  =        -0.00493702  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6432: real time      0.6489
    SETDIJ:  cpu time      1.2206: real time      1.2260
    TRIAL :  cpu time    320.8848: real time    323.5012
    CORREC:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.2019: real time      0.2036
    --------------------------------------------
      LOOP:  cpu time    322.9538: real time    325.5831

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4432521E-03  (-0.3758100E-03)
 number of electron      12.0000000 magnetization      -0.0000022
 augmentation part       -0.0009331 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       285.84585185
  -Hartree energ DENC   =      -517.40484772
  -exchange      EXHF   =        26.55489836
  -V(xc)+E(xc)   XCENC  =       -66.87073667
  PAW double counting   =     81239.55094212   -81158.78864627
  entropy T*S    EENTRO =        -0.00375701
  eigenvalues    EBANDS =       -34.73750714
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94437165 eV

  energy without entropy =      -10.94061463  energy(sigma->0) =      -10.94311931
  exchange ACFDT corr.  =        -0.00492835  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6491
    SETDIJ:  cpu time      1.2202: real time      1.2256
    TRIAL :  cpu time    320.6925: real time    323.2911
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2013: real time      0.2030
    --------------------------------------------
      LOOP:  cpu time    322.7612: real time    325.3725

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3018612E-03  (-0.2129100E-03)
 number of electron      12.0000000 magnetization      -0.0000021
 augmentation part       -0.0009232 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       285.84585185
  -Hartree energ DENC   =      -517.41433248
  -exchange      EXHF   =        26.55543701
  -V(xc)+E(xc)   XCENC  =       -66.87055552
  PAW double counting   =     81243.37833620   -81162.61603307
  entropy T*S    EENTRO =        -0.00375578
  eigenvalues    EBANDS =       -34.72905364
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94467351 eV

  energy without entropy =      -10.94091773  energy(sigma->0) =      -10.94342158
  exchange ACFDT corr.  =        -0.00495437  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6444: real time      0.6500
    SETDIJ:  cpu time      1.2210: real time      1.2263
    TRIAL :  cpu time    322.2110: real time    324.8245
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2015: real time      0.2033
    --------------------------------------------
      LOOP:  cpu time    324.2815: real time    326.9079

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1720864E-03  (-0.1234976E-03)
 number of electron      12.0000000 magnetization      -0.0000021
 augmentation part       -0.0009154 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       285.84585185
  -Hartree energ DENC   =      -517.35194151
  -exchange      EXHF   =        26.55531386
  -V(xc)+E(xc)   XCENC  =       -66.87060304
  PAW double counting   =     81245.26505842   -81164.50267155
  entropy T*S    EENTRO =        -0.00375372
  eigenvalues    EBANDS =       -34.79153100
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94484559 eV

  energy without entropy =      -10.94109187  energy(sigma->0) =      -10.94359435
  exchange ACFDT corr.  =        -0.00494186  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6439: real time      0.6496
    SETDIJ:  cpu time      1.2246: real time      1.2298
    TRIAL :  cpu time    321.0712: real time    323.6941
    CORREC:  cpu time      0.0031: real time      0.0032
    CHARGE:  cpu time      0.2015: real time      0.2032
    --------------------------------------------
      LOOP:  cpu time    323.1449: real time    325.7804

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9859141E-04  (-0.6958769E-04)
 number of electron      12.0000000 magnetization      -0.0000020
 augmentation part       -0.0009103 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       285.84585185
  -Hartree energ DENC   =      -517.31073235
  -exchange      EXHF   =        26.55509531
  -V(xc)+E(xc)   XCENC  =       -66.87068779
  PAW double counting   =     81246.62614792   -81165.86373295
  entropy T*S    EENTRO =        -0.00375057
  eigenvalues    EBANDS =       -34.83256560
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94494418 eV

  energy without entropy =      -10.94119362  energy(sigma->0) =      -10.94369399
  exchange ACFDT corr.  =        -0.00490031  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6491
    SETDIJ:  cpu time      1.2240: real time      1.2298
    TRIAL :  cpu time    320.7765: real time    323.3963
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2015: real time      0.2032
    --------------------------------------------
      LOOP:  cpu time    322.8489: real time    325.4820

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5743734E-04  (-0.4378302E-04)
 number of electron      12.0000000 magnetization      -0.0000020
 augmentation part       -0.0009072 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       285.84585185
  -Hartree energ DENC   =      -517.31373500
  -exchange      EXHF   =        26.55502188
  -V(xc)+E(xc)   XCENC  =       -66.87072567
  PAW double counting   =     81247.55672194   -81166.79426040
  entropy T*S    EENTRO =        -0.00374709
  eigenvalues    EBANDS =       -34.82955881
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94500162 eV

  energy without entropy =      -10.94125453  energy(sigma->0) =      -10.94375259
  exchange ACFDT corr.  =        -0.00489517  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6439: real time      0.6496
    SETDIJ:  cpu time      1.2258: real time      1.2314
    TRIAL :  cpu time    321.2184: real time    323.8572
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2008: real time      0.2025
    --------------------------------------------
      LOOP:  cpu time    323.2925: real time    325.9443

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3568140E-04  (-0.2514435E-04)
 number of electron      12.0000000 magnetization      -0.0000019
 augmentation part       -0.0009050 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       285.84585185
  -Hartree energ DENC   =      -517.33104412
  -exchange      EXHF   =        26.55503670
  -V(xc)+E(xc)   XCENC  =       -66.87073271
  PAW double counting   =     81248.02866623   -81167.26621948
  entropy T*S    EENTRO =        -0.00374401
  eigenvalues    EBANDS =       -34.81228184
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94503730 eV

  energy without entropy =      -10.94129329  energy(sigma->0) =      -10.94378930
  exchange ACFDT corr.  =        -0.00489066  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   9)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6491
    SETDIJ:  cpu time      1.2256: real time      1.2312
    TRIAL :  cpu time    321.4906: real time    324.1098
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2011: real time      0.2029
    --------------------------------------------
      LOOP:  cpu time    323.5645: real time    326.1970

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2145441E-04  (-0.1700941E-04)
 number of electron      12.0000000 magnetization      -0.0000019
 augmentation part       -0.0009026 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       285.84585185
  -Hartree energ DENC   =      -517.33605753
  -exchange      EXHF   =        26.55504321
  -V(xc)+E(xc)   XCENC  =       -66.87073897
  PAW double counting   =     81248.50712685   -81167.74464953
  entropy T*S    EENTRO =        -0.00374143
  eigenvalues    EBANDS =       -34.80732378
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94505876 eV

  energy without entropy =      -10.94131733  energy(sigma->0) =      -10.94381161
  exchange ACFDT corr.  =        -0.00488584  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  10)  ---------------------------------------


    POTLOK:  cpu time      0.6437: real time      0.6492
    SETDIJ:  cpu time      1.2276: real time      1.2329
    TRIAL :  cpu time    320.3346: real time    322.9400
    CORREC:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.2011: real time      0.2028
    --------------------------------------------
      LOOP:  cpu time    322.4108: real time    325.0289

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1456468E-04  (-0.1044663E-04)
 number of electron      12.0000000 magnetization      -0.0000019
 augmentation part       -0.0008997 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       285.84585185
  -Hartree energ DENC   =      -517.32854163
  -exchange      EXHF   =        26.55502542
  -V(xc)+E(xc)   XCENC  =       -66.87074981
  PAW double counting   =     81249.80813150   -81169.04562205
  entropy T*S    EENTRO =        -0.00373906
  eigenvalues    EBANDS =       -34.81486031
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94507332 eV

  energy without entropy =      -10.94133426  energy(sigma->0) =      -10.94382697
  exchange ACFDT corr.  =        -0.00488076  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(  11)  ---------------------------------------


    POTLOK:  cpu time      0.6439: real time      0.6495
    SETDIJ:  cpu time      1.2288: real time      1.2342
    TRIAL :  cpu time    321.3319: real time    323.9662
    CORREC:  cpu time      0.0031: real time      0.0031
    EDDIAG:  cpu time    321.8387: real time    324.5190
    CHARGE:  cpu time      0.2009: real time      0.2026
    --------------------------------------------
      LOOP:  cpu time    645.2482: real time    650.5754

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8903386E-05  (-0.6296794E-05)
 number of electron      12.0000000 magnetization      -0.0000019
 augmentation part       -0.0008967 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       285.84585185
  -Hartree energ DENC   =      -517.32121617
  -exchange      EXHF   =        26.55505849
  -V(xc)+E(xc)   XCENC  =       -66.87075244
  PAW double counting   =     81252.48643411   -81171.72393722
  entropy T*S    EENTRO =        -0.00373671
  eigenvalues    EBANDS =       -34.82218018
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94508223 eV

  energy without entropy =      -10.94134551  energy(sigma->0) =      -10.94383665
  exchange ACFDT corr.  =        -0.00487596  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9646


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4462       2 -70.3472       3 -70.3480       4 -70.4481
 
 
 
 E-fermi :   2.7067     XC(G=0):  -4.7710     alpha+bet : -8.1680

 Fermi energy:         2.7067135230

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3967      1.00000
      2     -10.0077      1.00000
      3      -8.0369      1.00000
      4      -5.1598      1.00000
      5      -1.8891      1.00000
      6       2.1580      1.00035
      7       4.5274     -0.00000
      8       6.5296     -0.00000
      9       6.7300     -0.00000
     10      10.8473      0.00000
     11      10.8801      0.00000
     12      15.4954      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1887      1.00000
      2      -9.7988      1.00000
      3      -7.8268      1.00000
      4      -4.9454      1.00000
      5      -1.6795      1.00000
      6       2.3628      1.01747
      7       4.7047     -0.00000
      8       6.7023     -0.00000
      9       6.8987     -0.00000
     10      10.9799      0.00000
     11      11.0095      0.00000
     12      12.5918      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1887      1.00000
      2      -9.7988      1.00000
      3      -7.8268      1.00000
      4      -4.9454      1.00000
      5      -1.6795      1.00000
      6       2.3628      1.01747
      7       4.7047     -0.00000
      8       6.7023     -0.00000
      9       6.8987     -0.00000
     10      10.9799      0.00000
     11      11.0095      0.00000
     12      12.5918      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1887      1.00000
      2      -9.7988      1.00000
      3      -7.8268      1.00000
      4      -4.9454      1.00000
      5      -1.6795      1.00000
      6       2.3628      1.01747
      7       4.7047     -0.00000
      8       6.7023     -0.00000
      9       6.8987     -0.00000
     10      10.9799      0.00000
     11      11.0095      0.00000
     12      12.5918      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5644      1.00000
      2      -9.1718      1.00000
      3      -7.1963      1.00000
      4      -4.3038      1.00000
      5      -1.0534      1.00000
      6       2.9526     -0.03546
      7       5.2248     -0.00000
      8       7.1883     -0.00000
      9       7.3686     -0.00000
     10       9.0819      0.00000
     11      10.0724      0.00000
     12      11.4514      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5644      1.00000
      2      -9.1718      1.00000
      3      -7.1963      1.00000
      4      -4.3038      1.00000
      5      -1.0534      1.00000
      6       2.9526     -0.03546
      7       5.2248     -0.00000
      8       7.1883     -0.00000
      9       7.3686     -0.00000
     10       9.0819      0.00000
     11      10.0724      0.00000
     12      11.4512      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5644      1.00000
      2      -9.1718      1.00000
      3      -7.1963      1.00000
      4      -4.3038      1.00000
      5      -1.0534      1.00000
      6       2.9526     -0.03546
      7       5.2248     -0.00000
      8       7.1883     -0.00000
      9       7.3686     -0.00000
     10       9.0819      0.00000
     11      10.0724      0.00000
     12      11.4512      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5233      1.00000
      2      -8.1257      1.00000
      3      -6.1449      1.00000
      4      -3.2393      1.00000
      5      -0.0226      1.00000
      6       3.7989     -0.00000
      7       5.3754     -0.00000
      8       6.2467     -0.00000
      9       6.7468     -0.00000
     10       8.0986     -0.00000
     11       8.2410      0.00000
     12       8.6229      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5233      1.00000
      2      -8.1257      1.00000
      3      -6.1449      1.00000
      4      -3.2393      1.00000
      5      -0.0226      1.00000
      6       3.7989     -0.00000
      7       5.3754     -0.00000
      8       6.2467     -0.00000
      9       6.7468     -0.00000
     10       8.0986     -0.00000
     11       8.2410      0.00000
     12       8.6229      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5233      1.00000
      2      -8.1257      1.00000
      3      -6.1449      1.00000
      4      -3.2393      1.00000
      5      -0.0226      1.00000
      6       3.7989     -0.00000
      7       5.3754     -0.00000
      8       6.2467     -0.00000
      9       6.7468     -0.00000
     10       8.0986     -0.00000
     11       8.2410      0.00000
     12       8.6229      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0633      1.00000
      2      -6.6582      1.00000
      3      -4.6725      1.00000
      4      -1.7747      1.00000
      5       1.2086      1.00000
      6       2.1658      1.00045
      7       3.4684     -0.00000
      8       5.2359     -0.00000
      9       5.4354     -0.00000
     10       7.3855     -0.00000
     11       7.9084     -0.00000
     12       9.6119      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0633      1.00000
      2      -6.6582      1.00000
      3      -4.6725      1.00000
      4      -1.7747      1.00000
      5       1.2086      1.00000
      6       2.1658      1.00045
      7       3.4684     -0.00000
      8       5.2359     -0.00000
      9       5.4354     -0.00000
     10       7.3855     -0.00000
     11       7.9084     -0.00000
     12       9.7203      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0633      1.00000
      2      -6.6582      1.00000
      3      -4.6725      1.00000
      4      -1.7747      1.00000
      5       1.2086      1.00000
      6       2.1658      1.00045
      7       3.4684     -0.00000
      8       5.2359     -0.00000
      9       5.4354     -0.00000
     10       7.3855     -0.00000
     11       7.9084     -0.00000
     12      10.2761      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1807      1.00000
      2      -4.7689      1.00000
      3      -2.8001      1.00000
      4      -1.2235      1.00000
      5      -0.1852      1.00000
      6       0.7495      1.00000
      7       2.3819      1.02198
      8       3.3952     -0.00001
      9       5.1208     -0.00000
     10       6.9414     -0.00000
     11       7.8996     -0.00000
     12       9.7202      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1807      1.00000
      2      -4.7689      1.00000
      3      -2.8001      1.00000
      4      -1.2235      1.00000
      5      -0.1852      1.00000
      6       0.7495      1.00000
      7       2.3819      1.02198
      8       3.3952     -0.00001
      9       5.1208     -0.00000
     10       6.9414     -0.00000
     11       7.8996     -0.00000
     12       9.3249      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1807      1.00000
      2      -4.7689      1.00000
      3      -2.8001      1.00000
      4      -1.2235      1.00000
      5      -0.1852      1.00000
      6       0.7495      1.00000
      7       2.3819      1.02198
      8       3.3952     -0.00001
      9       5.1208     -0.00000
     10       6.9414     -0.00000
     11       7.8996     -0.00000
     12       9.0111      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8947      1.00000
      2      -3.8591      1.00000
      3      -2.5233      1.00000
      4      -2.4631      1.00000
      5      -0.8253      1.00000
      6       0.0381      1.00000
      7       2.4211      1.03071
      8       2.7958      0.16291
      9       5.2764     -0.00000
     10       5.7280     -0.00000
     11       8.5442      0.00000
     12       9.0747      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8947      1.00000
      2      -3.8591      1.00000
      3      -2.5233      1.00000
      4      -2.4631      1.00000
      5      -0.8253      1.00000
      6       0.0381      1.00000
      7       2.4211      1.03071
      8       2.7958      0.16291
      9       5.2764     -0.00000
     10       5.7280     -0.00000
     11       8.5442      0.00000
     12       9.0856      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8947      1.00000
      2      -3.8591      1.00000
      3      -2.5233      1.00000
      4      -2.4631      1.00000
      5      -0.8253      1.00000
      6       0.0381      1.00000
      7       2.4211      1.03071
      8       2.7958      0.16291
      9       5.2764     -0.00000
     10       5.7280     -0.00000
     11       8.5442      0.00000
     12       9.0714      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7726      1.00000
      2      -9.3809      1.00000
      3      -7.4065      1.00000
      4      -4.5175      1.00000
      5      -1.2616      1.00000
      6       2.7604      0.28538
      7       5.0543     -0.00000
      8       7.0399     -0.00000
      9       7.2240     -0.00000
     10      10.7113      0.00000
     11      10.7881      0.00000
     12      11.4131      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7726      1.00000
      2      -9.3809      1.00000
      3      -7.4065      1.00000
      4      -4.5175      1.00000
      5      -1.2616      1.00000
      6       2.7604      0.28538
      7       5.0543     -0.00000
      8       7.0399     -0.00000
      9       7.2240     -0.00000
     10      10.7113      0.00000
     11      10.7881      0.00000
     12      11.4150      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7726      1.00000
      2      -9.3809      1.00000
      3      -7.4065      1.00000
      4      -4.5175      1.00000
      5      -1.2616      1.00000
      6       2.7604      0.28538
      7       5.0543     -0.00000
      8       7.0399     -0.00000
      9       7.2240     -0.00000
     10      10.7113      0.00000
     11      10.7881      0.00000
     12      11.4131      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9399      1.00000
      2      -8.5444      1.00000
      3      -6.5656      1.00000
      4      -3.6641      1.00000
      5      -0.4315      1.00000
      6       3.5053     -0.00000
      7       5.7080     -0.00000
      8       7.1413     -0.00000
      9       7.7392     -0.00000
     10       8.1591     -0.00000
     11       8.5459      0.00000
     12       9.5434      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9399      1.00000
      2      -8.5444      1.00000
      3      -6.5656      1.00000
      4      -3.6641      1.00000
      5      -0.4315      1.00000
      6       3.5053     -0.00000
      7       5.7080     -0.00000
      8       7.1413     -0.00000
      9       7.7392     -0.00000
     10       8.1591     -0.00000
     11       8.5459      0.00000
     12       9.5434      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9399      1.00000
      2      -8.5444      1.00000
      3      -6.5656      1.00000
      4      -3.6641      1.00000
      5      -0.4315      1.00000
      6       3.5053     -0.00000
      7       5.7080     -0.00000
      8       7.1413     -0.00000
      9       7.7392     -0.00000
     10       8.1591     -0.00000
     11       8.5459      0.00000
     12       9.5433      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9399      1.00000
      2      -8.5444      1.00000
      3      -6.5656      1.00000
      4      -3.6641      1.00000
      5      -0.4315      1.00000
      6       3.5053     -0.00000
      7       5.7080     -0.00000
      8       7.1413     -0.00000
      9       7.7392     -0.00000
     10       8.1591     -0.00000
     11       8.5459      0.00000
     12       9.5434      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9399      1.00000
      2      -8.5444      1.00000
      3      -6.5656      1.00000
      4      -3.6641      1.00000
      5      -0.4315      1.00000
      6       3.5053     -0.00000
      7       5.7080     -0.00000
      8       7.1413     -0.00000
      9       7.7392     -0.00000
     10       8.1591     -0.00000
     11       8.5459      0.00000
     12       9.5434      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9399      1.00000
      2      -8.5444      1.00000
      3      -6.5656      1.00000
      4      -3.6641      1.00000
      5      -0.4315      1.00000
      6       3.5053     -0.00000
      7       5.7080     -0.00000
      8       7.1413     -0.00000
      9       7.7392     -0.00000
     10       8.1591     -0.00000
     11       8.5459      0.00000
     12       9.5437      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6895      1.00000
      2      -7.2875      1.00000
      3      -5.3031      1.00000
      4      -2.3947      1.00000
      5       0.7755      1.00000
      6       3.6258     -0.00000
      7       4.7540     -0.00000
      8       5.3615     -0.00000
      9       6.7208     -0.00000
     10       7.0870     -0.00000
     11       8.1927      0.00000
     12       8.9374      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6895      1.00000
      2      -7.2875      1.00000
      3      -5.3031      1.00000
      4      -2.3947      1.00000
      5       0.7755      1.00000
      6       3.6258     -0.00000
      7       4.7540     -0.00000
      8       5.3615     -0.00000
      9       6.7208     -0.00000
     10       7.0870     -0.00000
     11       8.1927      0.00000
     12       8.9374      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6895      1.00000
      2      -7.2875      1.00000
      3      -5.3031      1.00000
      4      -2.3947      1.00000
      5       0.7755      1.00000
      6       3.6258     -0.00000
      7       4.7540     -0.00000
      8       5.3615     -0.00000
      9       6.7208     -0.00000
     10       7.0870     -0.00000
     11       8.1927      0.00000
     12       8.9374      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6895      1.00000
      2      -7.2875      1.00000
      3      -5.3031      1.00000
      4      -2.3947      1.00000
      5       0.7755      1.00000
      6       3.6258     -0.00000
      7       4.7540     -0.00000
      8       5.3615     -0.00000
      9       6.7208     -0.00000
     10       7.0870     -0.00000
     11       8.1927      0.00000
     12       8.9374      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6895      1.00000
      2      -7.2875      1.00000
      3      -5.3031      1.00000
      4      -2.3947      1.00000
      5       0.7755      1.00000
      6       3.6258     -0.00000
      7       4.7540     -0.00000
      8       5.3615     -0.00000
      9       6.7208     -0.00000
     10       7.0870     -0.00000
     11       8.1927      0.00000
     12       8.9374      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6895      1.00000
      2      -7.2875      1.00000
      3      -5.3031      1.00000
      4      -2.3947      1.00000
      5       0.7755      1.00000
      6       3.6258     -0.00000
      7       4.7540     -0.00000
      8       5.3615     -0.00000
      9       6.7208     -0.00000
     10       7.0870     -0.00000
     11       8.1927      0.00000
     12       8.9374      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0182      1.00000
      2      -5.6082      1.00000
      3      -3.6247      1.00000
      4      -0.8022      1.00000
      5       0.5028      1.00000
      6       1.9357      1.00000
      7       2.7129      0.47343
      8       3.9519     -0.00000
      9       6.0633     -0.00000
     10       6.6507     -0.00000
     11       7.6132     -0.00000
     12       8.3253      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0182      1.00000
      2      -5.6082      1.00000
      3      -3.6247      1.00000
      4      -0.8022      1.00000
      5       0.5028      1.00000
      6       1.9357      1.00000
      7       2.7129      0.47343
      8       3.9519     -0.00000
      9       6.0633     -0.00000
     10       6.6507     -0.00000
     11       7.6132     -0.00000
     12       8.3254      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0182      1.00000
      2      -5.6082      1.00000
      3      -3.6247      1.00000
      4      -0.8022      1.00000
      5       0.5028      1.00000
      6       1.9357      1.00000
      7       2.7129      0.47343
      8       3.9519     -0.00000
      9       6.0633     -0.00000
     10       6.6507     -0.00000
     11       7.6132     -0.00000
     12       8.3254      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0182      1.00000
      2      -5.6082      1.00000
      3      -3.6247      1.00000
      4      -0.8022      1.00000
      5       0.5028      1.00000
      6       1.9357      1.00000
      7       2.7129      0.47343
      8       3.9519     -0.00000
      9       6.0633     -0.00000
     10       6.6507     -0.00000
     11       7.6132     -0.00000
     12       8.3254      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0182      1.00000
      2      -5.6082      1.00000
      3      -3.6247      1.00000
      4      -0.8022      1.00000
      5       0.5028      1.00000
      6       1.9357      1.00000
      7       2.7129      0.47343
      8       3.9519     -0.00000
      9       6.0633     -0.00000
     10       6.6507     -0.00000
     11       7.6132     -0.00000
     12       8.3254      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0182      1.00000
      2      -5.6082      1.00000
      3      -3.6247      1.00000
      4      -0.8022      1.00000
      5       0.5028      1.00000
      6       1.9357      1.00000
      7       2.7129      0.47343
      8       3.9519     -0.00000
      9       6.0633     -0.00000
     10       6.6507     -0.00000
     11       7.6132     -0.00000
     12       8.3254      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9235      1.00000
      2      -3.5144      1.00000
      3      -2.4214      1.00000
      4      -1.6668      1.00000
      5      -0.9153      1.00000
      6       0.9843      1.00000
      7       1.7443      1.00000
      8       3.9482     -0.00000
      9       4.5217     -0.00000
     10       6.7174     -0.00000
     11       7.1607     -0.00000
     12       8.0692     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9235      1.00000
      2      -3.5144      1.00000
      3      -2.4214      1.00000
      4      -1.6668      1.00000
      5      -0.9153      1.00000
      6       0.9843      1.00000
      7       1.7443      1.00000
      8       3.9482     -0.00000
      9       4.5217     -0.00000
     10       6.7174     -0.00000
     11       7.1607     -0.00000
     12       8.0692     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9235      1.00000
      2      -3.5144      1.00000
      3      -2.4214      1.00000
      4      -1.6668      1.00000
      5      -0.9153      1.00000
      6       0.9843      1.00000
      7       1.7443      1.00000
      8       3.9482     -0.00000
      9       4.5217     -0.00000
     10       6.7174     -0.00000
     11       7.1607     -0.00000
     12       8.0692     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9235      1.00000
      2      -3.5144      1.00000
      3      -2.4214      1.00000
      4      -1.6668      1.00000
      5      -0.9153      1.00000
      6       0.9843      1.00000
      7       1.7443      1.00000
      8       3.9482     -0.00000
      9       4.5217     -0.00000
     10       6.7174     -0.00000
     11       7.1607     -0.00000
     12       8.0692     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9235      1.00000
      2      -3.5144      1.00000
      3      -2.4214      1.00000
      4      -1.6668      1.00000
      5      -0.9153      1.00000
      6       0.9843      1.00000
      7       1.7443      1.00000
      8       3.9482     -0.00000
      9       4.5217     -0.00000
     10       6.7174     -0.00000
     11       7.1607     -0.00000
     12       8.0692     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9235      1.00000
      2      -3.5144      1.00000
      3      -2.4214      1.00000
      4      -1.6668      1.00000
      5      -0.9153      1.00000
      6       0.9843      1.00000
      7       1.7443      1.00000
      8       3.9482     -0.00000
      9       4.5217     -0.00000
     10       6.7174     -0.00000
     11       7.1607     -0.00000
     12       8.0692     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8981      1.00000
      2      -7.4971      1.00000
      3      -5.5135      1.00000
      4      -2.6040      1.00000
      5       0.5876      1.00000
      6       4.2781     -0.00000
      7       5.7083     -0.00000
      8       6.1640     -0.00000
      9       6.8395     -0.00000
     10       7.1914     -0.00000
     11       7.3257     -0.00000
     12       8.7119      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8981      1.00000
      2      -7.4971      1.00000
      3      -5.5135      1.00000
      4      -2.6040      1.00000
      5       0.5876      1.00000
      6       4.2781     -0.00000
      7       5.7083     -0.00000
      8       6.1640     -0.00000
      9       6.8395     -0.00000
     10       7.1914     -0.00000
     11       7.3257     -0.00000
     12       8.7119      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8981      1.00000
      2      -7.4971      1.00000
      3      -5.5135      1.00000
      4      -2.6040      1.00000
      5       0.5876      1.00000
      6       4.2781     -0.00000
      7       5.7083     -0.00000
      8       6.1640     -0.00000
      9       6.8395     -0.00000
     10       7.1914     -0.00000
     11       7.3257     -0.00000
     12       8.7119      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4367      1.00000
      2      -6.0281      1.00000
      3      -4.0420      1.00000
      4      -1.1530      1.00000
      5       1.7915      1.00000
      6       2.7535      0.30649
      7       4.0389     -0.00000
      8       4.7896     -0.00000
      9       5.6851     -0.00000
     10       5.9746     -0.00000
     11       6.6560     -0.00000
     12       7.7839     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4367      1.00000
      2      -6.0281      1.00000
      3      -4.0420      1.00000
      4      -1.1530      1.00000
      5       1.7915      1.00000
      6       2.7535      0.30649
      7       4.0389     -0.00000
      8       4.7896     -0.00000
      9       5.6851     -0.00000
     10       5.9746     -0.00000
     11       6.6560     -0.00000
     12       7.7839     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4367      1.00000
      2      -6.0281      1.00000
      3      -4.0420      1.00000
      4      -1.1530      1.00000
      5       1.7915      1.00000
      6       2.7535      0.30648
      7       4.0389     -0.00000
      8       4.7896     -0.00000
      9       5.6851     -0.00000
     10       5.9746     -0.00000
     11       6.6560     -0.00000
     12       7.7839     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4367      1.00000
      2      -6.0281      1.00000
      3      -4.0420      1.00000
      4      -1.1530      1.00000
      5       1.7915      1.00000
      6       2.7535      0.30649
      7       4.0389     -0.00000
      8       4.7896     -0.00000
      9       5.6851     -0.00000
     10       5.9746     -0.00000
     11       6.6560     -0.00000
     12       7.7839     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4367      1.00000
      2      -6.0281      1.00000
      3      -4.0420      1.00000
      4      -1.1530      1.00000
      5       1.7915      1.00000
      6       2.7535      0.30649
      7       4.0389     -0.00000
      8       4.7896     -0.00000
      9       5.6851     -0.00000
     10       5.9746     -0.00000
     11       6.6560     -0.00000
     12       7.7839     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4367      1.00000
      2      -6.0281      1.00000
      3      -4.0420      1.00000
      4      -1.1530      1.00000
      5       1.7915      1.00000
      6       2.7535      0.30649
      7       4.0389     -0.00000
      8       4.7896     -0.00000
      9       5.6851     -0.00000
     10       5.9746     -0.00000
     11       6.6560     -0.00000
     12       7.7839     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5526      1.00000
      2      -4.1387      1.00000
      3      -2.1769      1.00000
      4      -0.6081      1.00000
      5       0.4145      1.00000
      6       1.3464      1.00000
      7       2.9300     -0.03339
      8       3.7649     -0.00000
      9       4.4603     -0.00000
     10       5.4385     -0.00000
     11       6.2183     -0.00000
     12       7.6419     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5526      1.00000
      2      -4.1387      1.00000
      3      -2.1769      1.00000
      4      -0.6081      1.00000
      5       0.4145      1.00000
      6       1.3464      1.00000
      7       2.9300     -0.03339
      8       3.7649     -0.00000
      9       4.4603     -0.00000
     10       5.4385     -0.00000
     11       6.2183     -0.00000
     12       7.6418     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5526      1.00000
      2      -4.1387      1.00000
      3      -2.1769      1.00000
      4      -0.6081      1.00000
      5       0.4145      1.00000
      6       1.3464      1.00000
      7       2.9300     -0.03339
      8       3.7649     -0.00000
      9       4.4603     -0.00000
     10       5.4385     -0.00000
     11       6.2183     -0.00000
     12       7.6416     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5526      1.00000
      2      -4.1387      1.00000
      3      -2.1769      1.00000
      4      -0.6081      1.00000
      5       0.4145      1.00000
      6       1.3464      1.00000
      7       2.9300     -0.03339
      8       3.7649     -0.00000
      9       4.4603     -0.00000
     10       5.4385     -0.00000
     11       6.2183     -0.00000
     12       7.6416     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5526      1.00000
      2      -4.1387      1.00000
      3      -2.1769      1.00000
      4      -0.6081      1.00000
      5       0.4145      1.00000
      6       1.3464      1.00000
      7       2.9300     -0.03339
      8       3.7649     -0.00000
      9       4.4603     -0.00000
     10       5.4385     -0.00000
     11       6.2183     -0.00000
     12       7.6417     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5526      1.00000
      2      -4.1387      1.00000
      3      -2.1769      1.00000
      4      -0.6081      1.00000
      5       0.4145      1.00000
      6       1.3464      1.00000
      7       2.9300     -0.03339
      8       3.7649     -0.00000
      9       4.4603     -0.00000
     10       5.4385     -0.00000
     11       6.2183     -0.00000
     12       7.6416     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2704      1.00000
      2      -3.2290      1.00000
      3      -1.8910      1.00000
      4      -1.8490      1.00000
      5      -0.2258      1.00000
      6       0.6593      1.00000
      7       2.9106     -0.02704
      8       3.1487     -0.00385
      9       4.3021     -0.00000
     10       5.6268     -0.00000
     11       5.9964     -0.00000
     12       6.4691     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2704      1.00000
      2      -3.2290      1.00000
      3      -1.8910      1.00000
      4      -1.8490      1.00000
      5      -0.2258      1.00000
      6       0.6592      1.00000
      7       2.9106     -0.02704
      8       3.1487     -0.00385
      9       4.3021     -0.00000
     10       5.6268     -0.00000
     11       5.9964     -0.00000
     12       6.4691     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2704      1.00000
      2      -3.2290      1.00000
      3      -1.8910      1.00000
      4      -1.8490      1.00000
      5      -0.2258      1.00000
      6       0.6593      1.00000
      7       2.9106     -0.02704
      8       3.1487     -0.00385
      9       4.3021     -0.00000
     10       5.6268     -0.00000
     11       5.9964     -0.00000
     12       6.4692     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7624      1.00000
      2      -4.3479      1.00000
      3      -2.3752      1.00000
      4       0.3488      1.00000
      5       1.5529      1.00000
      6       1.8458      1.00000
      7       3.0076     -0.02740
      8       3.2965     -0.00012
      9       4.0383     -0.00000
     10       4.7940     -0.00000
     11       5.6260     -0.00000
     12       7.3398     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7624      1.00000
      2      -4.3479      1.00000
      3      -2.3752      1.00000
      4       0.3488      1.00000
      5       1.5529      1.00000
      6       1.8458      1.00000
      7       3.0076     -0.02740
      8       3.2965     -0.00012
      9       4.0383     -0.00000
     10       4.7940     -0.00000
     11       5.6260     -0.00000
     12       7.3398     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7624      1.00000
      2      -4.3479      1.00000
      3      -2.3752      1.00000
      4       0.3488      1.00000
      5       1.5529      1.00000
      6       1.8458      1.00000
      7       3.0076     -0.02740
      8       3.2965     -0.00012
      9       4.0383     -0.00000
     10       4.7940     -0.00000
     11       5.6260     -0.00000
     12       7.3398     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6674      1.00000
      2      -2.2631      1.00000
      3      -1.1768      1.00000
      4      -0.4610      1.00000
      5       0.3044      1.00000
      6       1.2153      1.00000
      7       2.1258      1.00016
      8       2.2947      1.00657
      9       3.5540     -0.00000
     10       4.8098     -0.00000
     11       5.5039     -0.00000
     12       5.7759     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6674      1.00000
      2      -2.2631      1.00000
      3      -1.1768      1.00000
      4      -0.4610      1.00000
      5       0.3044      1.00000
      6       1.2153      1.00000
      7       2.1258      1.00016
      8       2.2947      1.00657
      9       3.5540     -0.00000
     10       4.8098     -0.00000
     11       5.5039     -0.00000
     12       5.7759     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6674      1.00000
      2      -2.2631      1.00000
      3      -1.1768      1.00000
      4      -0.4610      1.00000
      5       0.3044      1.00000
      6       1.2153      1.00000
      7       2.1258      1.00016
      8       2.2947      1.00657
      9       3.5540     -0.00000
     10       4.8098     -0.00000
     11       5.5039     -0.00000
     12       5.7759     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6674      1.00000
      2      -2.2631      1.00000
      3      -1.1768      1.00000
      4      -0.4610      1.00000
      5       0.3044      1.00000
      6       1.2153      1.00000
      7       2.1258      1.00016
      8       2.2947      1.00657
      9       3.5541     -0.00000
     10       4.8098     -0.00000
     11       5.5039     -0.00000
     12       5.7759     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6674      1.00000
      2      -2.2631      1.00000
      3      -1.1768      1.00000
      4      -0.4610      1.00000
      5       0.3044      1.00000
      6       1.2153      1.00000
      7       2.1258      1.00016
      8       2.2947      1.00657
      9       3.5540     -0.00000
     10       4.8098     -0.00000
     11       5.5039     -0.00000
     12       5.7759     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6674      1.00000
      2      -2.2631      1.00000
      3      -1.1768      1.00000
      4      -0.4610      1.00000
      5       0.3044      1.00000
      6       1.2153      1.00000
      7       2.1258      1.00016
      8       2.2947      1.00657
      9       3.5540     -0.00000
     10       4.8098     -0.00000
     11       5.5039     -0.00000
     12       5.7759     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4304      1.00000
      2      -1.3539      1.00000
      3      -1.3536      1.00000
      4      -0.0719      1.00000
      5      -0.0673      1.00000
      6      -0.0267      1.00000
      7       1.6598      1.00000
      8       1.6608      1.00000
      9       3.1410     -0.00442
     10       4.9316     -0.00000
     11       5.3178     -0.00000
     12       5.3197     -0.00000
 Fermi energy:         2.7067135230

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3967      1.00000
      2     -10.0077      1.00000
      3      -8.0369      1.00000
      4      -5.1598      1.00000
      5      -1.8891      1.00000
      6       2.1580      1.00035
      7       4.5274     -0.00000
      8       6.5296     -0.00000
      9       6.7300     -0.00000
     10      10.8473      0.00000
     11      10.8801      0.00000
     12      15.4934      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1887      1.00000
      2      -9.7988      1.00000
      3      -7.8268      1.00000
      4      -4.9455      1.00000
      5      -1.6796      1.00000
      6       2.3628      1.01747
      7       4.7047     -0.00000
      8       6.7023     -0.00000
      9       6.8987     -0.00000
     10      10.9799      0.00000
     11      11.0095      0.00000
     12      12.5918      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1887      1.00000
      2      -9.7988      1.00000
      3      -7.8268      1.00000
      4      -4.9455      1.00000
      5      -1.6796      1.00000
      6       2.3628      1.01747
      7       4.7047     -0.00000
      8       6.7023     -0.00000
      9       6.8987     -0.00000
     10      10.9799      0.00000
     11      11.0095      0.00000
     12      12.5918      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1887      1.00000
      2      -9.7988      1.00000
      3      -7.8268      1.00000
      4      -4.9455      1.00000
      5      -1.6796      1.00000
      6       2.3628      1.01747
      7       4.7047     -0.00000
      8       6.7023     -0.00000
      9       6.8987     -0.00000
     10      10.9799      0.00000
     11      11.0095      0.00000
     12      12.5918      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5644      1.00000
      2      -9.1718      1.00000
      3      -7.1963      1.00000
      4      -4.3038      1.00000
      5      -1.0534      1.00000
      6       2.9526     -0.03546
      7       5.2248     -0.00000
      8       7.1883     -0.00000
      9       7.3686     -0.00000
     10       9.0819      0.00000
     11      10.0724      0.00000
     12      11.4512      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5644      1.00000
      2      -9.1718      1.00000
      3      -7.1963      1.00000
      4      -4.3038      1.00000
      5      -1.0534      1.00000
      6       2.9526     -0.03546
      7       5.2248     -0.00000
      8       7.1883     -0.00000
      9       7.3686     -0.00000
     10       9.0819      0.00000
     11      10.0724      0.00000
     12      11.4512      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5644      1.00000
      2      -9.1718      1.00000
      3      -7.1963      1.00000
      4      -4.3038      1.00000
      5      -1.0534      1.00000
      6       2.9526     -0.03546
      7       5.2248     -0.00000
      8       7.1883     -0.00000
      9       7.3686     -0.00000
     10       9.0819      0.00000
     11      10.0724      0.00000
     12      11.4512      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5233      1.00000
      2      -8.1257      1.00000
      3      -6.1449      1.00000
      4      -3.2393      1.00000
      5      -0.0226      1.00000
      6       3.7989     -0.00000
      7       5.3754     -0.00000
      8       6.2467     -0.00000
      9       6.7468     -0.00000
     10       8.0986     -0.00000
     11       8.2410      0.00000
     12       8.6229      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5233      1.00000
      2      -8.1257      1.00000
      3      -6.1449      1.00000
      4      -3.2393      1.00000
      5      -0.0226      1.00000
      6       3.7989     -0.00000
      7       5.3754     -0.00000
      8       6.2467     -0.00000
      9       6.7468     -0.00000
     10       8.0986     -0.00000
     11       8.2410      0.00000
     12       8.6229      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5233      1.00000
      2      -8.1257      1.00000
      3      -6.1449      1.00000
      4      -3.2393      1.00000
      5      -0.0226      1.00000
      6       3.7989     -0.00000
      7       5.3754     -0.00000
      8       6.2467     -0.00000
      9       6.7468     -0.00000
     10       8.0986     -0.00000
     11       8.2410      0.00000
     12       8.6229      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0633      1.00000
      2      -6.6582      1.00000
      3      -4.6726      1.00000
      4      -1.7747      1.00000
      5       1.2086      1.00000
      6       2.1658      1.00045
      7       3.4684     -0.00000
      8       5.2359     -0.00000
      9       5.4354     -0.00000
     10       7.3855     -0.00000
     11       7.9084     -0.00000
     12       9.2784      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0633      1.00000
      2      -6.6582      1.00000
      3      -4.6726      1.00000
      4      -1.7747      1.00000
      5       1.2086      1.00000
      6       2.1658      1.00045
      7       3.4684     -0.00000
      8       5.2359     -0.00000
      9       5.4354     -0.00000
     10       7.3855     -0.00000
     11       7.9084     -0.00000
     12       9.3891      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0633      1.00000
      2      -6.6582      1.00000
      3      -4.6726      1.00000
      4      -1.7747      1.00000
      5       1.2086      1.00000
      6       2.1658      1.00045
      7       3.4684     -0.00000
      8       5.2359     -0.00000
      9       5.4354     -0.00000
     10       7.3855     -0.00000
     11       7.9084     -0.00000
     12       9.2797      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1807      1.00000
      2      -4.7689      1.00000
      3      -2.8001      1.00000
      4      -1.2235      1.00000
      5      -0.1852      1.00000
      6       0.7495      1.00000
      7       2.3819      1.02198
      8       3.3952     -0.00001
      9       5.1208     -0.00000
     10       6.9414     -0.00000
     11       7.8996     -0.00000
     12       9.4274      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1807      1.00000
      2      -4.7689      1.00000
      3      -2.8001      1.00000
      4      -1.2235      1.00000
      5      -0.1852      1.00000
      6       0.7495      1.00000
      7       2.3819      1.02198
      8       3.3952     -0.00001
      9       5.1208     -0.00000
     10       6.9414     -0.00000
     11       7.8996     -0.00000
     12       8.9438      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1807      1.00000
      2      -4.7689      1.00000
      3      -2.8001      1.00000
      4      -1.2235      1.00000
      5      -0.1852      1.00000
      6       0.7495      1.00000
      7       2.3819      1.02198
      8       3.3952     -0.00001
      9       5.1208     -0.00000
     10       6.9414     -0.00000
     11       7.8996     -0.00000
     12       9.0383      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8947      1.00000
      2      -3.8591      1.00000
      3      -2.5233      1.00000
      4      -2.4631      1.00000
      5      -0.8253      1.00000
      6       0.0381      1.00000
      7       2.4211      1.03071
      8       2.7958      0.16292
      9       5.2764     -0.00000
     10       5.7280     -0.00000
     11       8.5441      0.00000
     12       9.0716      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8947      1.00000
      2      -3.8591      1.00000
      3      -2.5233      1.00000
      4      -2.4631      1.00000
      5      -0.8253      1.00000
      6       0.0381      1.00000
      7       2.4211      1.03071
      8       2.7958      0.16292
      9       5.2764     -0.00000
     10       5.7280     -0.00000
     11       8.5441      0.00000
     12       9.0717      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8947      1.00000
      2      -3.8591      1.00000
      3      -2.5233      1.00000
      4      -2.4631      1.00000
      5      -0.8253      1.00000
      6       0.0381      1.00000
      7       2.4211      1.03071
      8       2.7958      0.16292
      9       5.2764     -0.00000
     10       5.7280     -0.00000
     11       8.5441      0.00000
     12       9.0714      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7726      1.00000
      2      -9.3809      1.00000
      3      -7.4065      1.00000
      4      -4.5175      1.00000
      5      -1.2616      1.00000
      6       2.7604      0.28538
      7       5.0543     -0.00000
      8       7.0399     -0.00000
      9       7.2240     -0.00000
     10      10.7113      0.00000
     11      10.7881      0.00000
     12      11.4136      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7726      1.00000
      2      -9.3809      1.00000
      3      -7.4065      1.00000
      4      -4.5175      1.00000
      5      -1.2616      1.00000
      6       2.7604      0.28538
      7       5.0543     -0.00000
      8       7.0399     -0.00000
      9       7.2240     -0.00000
     10      10.7113      0.00000
     11      10.7881      0.00000
     12      11.4134      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7726      1.00000
      2      -9.3809      1.00000
      3      -7.4065      1.00000
      4      -4.5175      1.00000
      5      -1.2616      1.00000
      6       2.7604      0.28538
      7       5.0543     -0.00000
      8       7.0399     -0.00000
      9       7.2240     -0.00000
     10      10.7113      0.00000
     11      10.7881      0.00000
     12      11.4154      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9399      1.00000
      2      -8.5444      1.00000
      3      -6.5656      1.00000
      4      -3.6641      1.00000
      5      -0.4315      1.00000
      6       3.5053     -0.00000
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      8       7.1413     -0.00000
      9       7.7392     -0.00000
     10       8.1591     -0.00000
     11       8.5459      0.00000
     12       9.5433      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9399      1.00000
      2      -8.5444      1.00000
      3      -6.5656      1.00000
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      6       3.5053     -0.00000
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      9       7.7392     -0.00000
     10       8.1591     -0.00000
     11       8.5459      0.00000
     12       9.5433      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9399      1.00000
      2      -8.5444      1.00000
      3      -6.5656      1.00000
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      9       7.7392     -0.00000
     10       8.1591     -0.00000
     11       8.5459      0.00000
     12       9.5433      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9399      1.00000
      2      -8.5444      1.00000
      3      -6.5656      1.00000
      4      -3.6641      1.00000
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     10       8.1591     -0.00000
     11       8.5459      0.00000
     12       9.5433      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9399      1.00000
      2      -8.5444      1.00000
      3      -6.5656      1.00000
      4      -3.6641      1.00000
      5      -0.4315      1.00000
      6       3.5053     -0.00000
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      8       7.1413     -0.00000
      9       7.7392     -0.00000
     10       8.1591     -0.00000
     11       8.5459      0.00000
     12       9.5433      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9399      1.00000
      2      -8.5444      1.00000
      3      -6.5656      1.00000
      4      -3.6641      1.00000
      5      -0.4315      1.00000
      6       3.5053     -0.00000
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      8       7.1413     -0.00000
      9       7.7392     -0.00000
     10       8.1591     -0.00000
     11       8.5459      0.00000
     12       9.5433      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6895      1.00000
      2      -7.2875      1.00000
      3      -5.3031      1.00000
      4      -2.3947      1.00000
      5       0.7755      1.00000
      6       3.6258     -0.00000
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      8       5.3615     -0.00000
      9       6.7208     -0.00000
     10       7.0870     -0.00000
     11       8.1927      0.00000
     12       8.9348      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6895      1.00000
      2      -7.2875      1.00000
      3      -5.3031      1.00000
      4      -2.3947      1.00000
      5       0.7755      1.00000
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      8       5.3615     -0.00000
      9       6.7208     -0.00000
     10       7.0870     -0.00000
     11       8.1927      0.00000
     12       8.9348      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6895      1.00000
      2      -7.2875      1.00000
      3      -5.3031      1.00000
      4      -2.3947      1.00000
      5       0.7755      1.00000
      6       3.6258     -0.00000
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      8       5.3615     -0.00000
      9       6.7208     -0.00000
     10       7.0870     -0.00000
     11       8.1927      0.00000
     12       8.9348      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6895      1.00000
      2      -7.2875      1.00000
      3      -5.3031      1.00000
      4      -2.3947      1.00000
      5       0.7755      1.00000
      6       3.6258     -0.00000
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      8       5.3615     -0.00000
      9       6.7208     -0.00000
     10       7.0870     -0.00000
     11       8.1927      0.00000
     12       8.9348      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6895      1.00000
      2      -7.2875      1.00000
      3      -5.3031      1.00000
      4      -2.3947      1.00000
      5       0.7755      1.00000
      6       3.6258     -0.00000
      7       4.7540     -0.00000
      8       5.3615     -0.00000
      9       6.7208     -0.00000
     10       7.0870     -0.00000
     11       8.1927      0.00000
     12       8.9348      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6895      1.00000
      2      -7.2875      1.00000
      3      -5.3031      1.00000
      4      -2.3947      1.00000
      5       0.7755      1.00000
      6       3.6258     -0.00000
      7       4.7540     -0.00000
      8       5.3615     -0.00000
      9       6.7208     -0.00000
     10       7.0870     -0.00000
     11       8.1927      0.00000
     12       8.9348      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0182      1.00000
      2      -5.6082      1.00000
      3      -3.6247      1.00000
      4      -0.8022      1.00000
      5       0.5028      1.00000
      6       1.9357      1.00000
      7       2.7129      0.47345
      8       3.9519     -0.00000
      9       6.0633     -0.00000
     10       6.6507     -0.00000
     11       7.6132     -0.00000
     12       8.3194      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0182      1.00000
      2      -5.6082      1.00000
      3      -3.6247      1.00000
      4      -0.8022      1.00000
      5       0.5028      1.00000
      6       1.9357      1.00000
      7       2.7129      0.47345
      8       3.9519     -0.00000
      9       6.0633     -0.00000
     10       6.6507     -0.00000
     11       7.6132     -0.00000
     12       8.3194      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0182      1.00000
      2      -5.6082      1.00000
      3      -3.6247      1.00000
      4      -0.8022      1.00000
      5       0.5028      1.00000
      6       1.9357      1.00000
      7       2.7129      0.47345
      8       3.9519     -0.00000
      9       6.0633     -0.00000
     10       6.6507     -0.00000
     11       7.6132     -0.00000
     12       8.3194      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0182      1.00000
      2      -5.6082      1.00000
      3      -3.6247      1.00000
      4      -0.8022      1.00000
      5       0.5028      1.00000
      6       1.9357      1.00000
      7       2.7129      0.47345
      8       3.9519     -0.00000
      9       6.0633     -0.00000
     10       6.6507     -0.00000
     11       7.6132     -0.00000
     12       8.3195      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0182      1.00000
      2      -5.6082      1.00000
      3      -3.6247      1.00000
      4      -0.8022      1.00000
      5       0.5028      1.00000
      6       1.9357      1.00000
      7       2.7129      0.47345
      8       3.9519     -0.00000
      9       6.0633     -0.00000
     10       6.6507     -0.00000
     11       7.6132     -0.00000
     12       8.3195      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0182      1.00000
      2      -5.6082      1.00000
      3      -3.6247      1.00000
      4      -0.8022      1.00000
      5       0.5028      1.00000
      6       1.9357      1.00000
      7       2.7129      0.47345
      8       3.9519     -0.00000
      9       6.0633     -0.00000
     10       6.6507     -0.00000
     11       7.6132     -0.00000
     12       8.3194      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9235      1.00000
      2      -3.5144      1.00000
      3      -2.4214      1.00000
      4      -1.6668      1.00000
      5      -0.9153      1.00000
      6       0.9843      1.00000
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      8       3.9482     -0.00000
      9       4.5217     -0.00000
     10       6.7174     -0.00000
     11       7.1607     -0.00000
     12       8.0692     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9235      1.00000
      2      -3.5144      1.00000
      3      -2.4214      1.00000
      4      -1.6668      1.00000
      5      -0.9153      1.00000
      6       0.9843      1.00000
      7       1.7443      1.00000
      8       3.9482     -0.00000
      9       4.5217     -0.00000
     10       6.7174     -0.00000
     11       7.1607     -0.00000
     12       8.0692     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9235      1.00000
      2      -3.5144      1.00000
      3      -2.4214      1.00000
      4      -1.6668      1.00000
      5      -0.9153      1.00000
      6       0.9843      1.00000
      7       1.7443      1.00000
      8       3.9482     -0.00000
      9       4.5217     -0.00000
     10       6.7174     -0.00000
     11       7.1607     -0.00000
     12       8.0692     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9235      1.00000
      2      -3.5144      1.00000
      3      -2.4214      1.00000
      4      -1.6668      1.00000
      5      -0.9153      1.00000
      6       0.9843      1.00000
      7       1.7443      1.00000
      8       3.9482     -0.00000
      9       4.5217     -0.00000
     10       6.7174     -0.00000
     11       7.1607     -0.00000
     12       8.0692     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9235      1.00000
      2      -3.5144      1.00000
      3      -2.4214      1.00000
      4      -1.6668      1.00000
      5      -0.9153      1.00000
      6       0.9843      1.00000
      7       1.7443      1.00000
      8       3.9482     -0.00000
      9       4.5217     -0.00000
     10       6.7174     -0.00000
     11       7.1607     -0.00000
     12       8.0692     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9235      1.00000
      2      -3.5144      1.00000
      3      -2.4214      1.00000
      4      -1.6668      1.00000
      5      -0.9153      1.00000
      6       0.9843      1.00000
      7       1.7443      1.00000
      8       3.9482     -0.00000
      9       4.5217     -0.00000
     10       6.7174     -0.00000
     11       7.1607     -0.00000
     12       8.0692     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8981      1.00000
      2      -7.4971      1.00000
      3      -5.5135      1.00000
      4      -2.6040      1.00000
      5       0.5876      1.00000
      6       4.2781     -0.00000
      7       5.7083     -0.00000
      8       6.1640     -0.00000
      9       6.8395     -0.00000
     10       7.1914     -0.00000
     11       7.3257     -0.00000
     12       8.7119      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8981      1.00000
      2      -7.4971      1.00000
      3      -5.5135      1.00000
      4      -2.6040      1.00000
      5       0.5876      1.00000
      6       4.2781     -0.00000
      7       5.7083     -0.00000
      8       6.1640     -0.00000
      9       6.8395     -0.00000
     10       7.1914     -0.00000
     11       7.3257     -0.00000
     12       8.7119      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8981      1.00000
      2      -7.4971      1.00000
      3      -5.5135      1.00000
      4      -2.6040      1.00000
      5       0.5876      1.00000
      6       4.2781     -0.00000
      7       5.7083     -0.00000
      8       6.1640     -0.00000
      9       6.8395     -0.00000
     10       7.1914     -0.00000
     11       7.3257     -0.00000
     12       8.7119      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4367      1.00000
      2      -6.0281      1.00000
      3      -4.0420      1.00000
      4      -1.1530      1.00000
      5       1.7915      1.00000
      6       2.7535      0.30649
      7       4.0389     -0.00000
      8       4.7896     -0.00000
      9       5.6851     -0.00000
     10       5.9746     -0.00000
     11       6.6560     -0.00000
     12       7.7839     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4367      1.00000
      2      -6.0281      1.00000
      3      -4.0420      1.00000
      4      -1.1530      1.00000
      5       1.7915      1.00000
      6       2.7535      0.30649
      7       4.0389     -0.00000
      8       4.7896     -0.00000
      9       5.6851     -0.00000
     10       5.9746     -0.00000
     11       6.6560     -0.00000
     12       7.7839     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4367      1.00000
      2      -6.0281      1.00000
      3      -4.0420      1.00000
      4      -1.1530      1.00000
      5       1.7915      1.00000
      6       2.7535      0.30649
      7       4.0389     -0.00000
      8       4.7896     -0.00000
      9       5.6851     -0.00000
     10       5.9746     -0.00000
     11       6.6560     -0.00000
     12       7.7839     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4367      1.00000
      2      -6.0281      1.00000
      3      -4.0420      1.00000
      4      -1.1530      1.00000
      5       1.7915      1.00000
      6       2.7535      0.30649
      7       4.0389     -0.00000
      8       4.7896     -0.00000
      9       5.6851     -0.00000
     10       5.9746     -0.00000
     11       6.6560     -0.00000
     12       7.7839     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4367      1.00000
      2      -6.0281      1.00000
      3      -4.0420      1.00000
      4      -1.1530      1.00000
      5       1.7915      1.00000
      6       2.7535      0.30649
      7       4.0389     -0.00000
      8       4.7896     -0.00000
      9       5.6851     -0.00000
     10       5.9746     -0.00000
     11       6.6560     -0.00000
     12       7.7839     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4367      1.00000
      2      -6.0281      1.00000
      3      -4.0420      1.00000
      4      -1.1530      1.00000
      5       1.7915      1.00000
      6       2.7535      0.30649
      7       4.0389     -0.00000
      8       4.7896     -0.00000
      9       5.6851     -0.00000
     10       5.9746     -0.00000
     11       6.6560     -0.00000
     12       7.7839     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5526      1.00000
      2      -4.1387      1.00000
      3      -2.1769      1.00000
      4      -0.6081      1.00000
      5       0.4145      1.00000
      6       1.3464      1.00000
      7       2.9300     -0.03339
      8       3.7649     -0.00000
      9       4.4603     -0.00000
     10       5.4385     -0.00000
     11       6.2183     -0.00000
     12       7.6421     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5526      1.00000
      2      -4.1387      1.00000
      3      -2.1769      1.00000
      4      -0.6081      1.00000
      5       0.4145      1.00000
      6       1.3464      1.00000
      7       2.9300     -0.03339
      8       3.7649     -0.00000
      9       4.4603     -0.00000
     10       5.4385     -0.00000
     11       6.2183     -0.00000
     12       7.6421     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5526      1.00000
      2      -4.1387      1.00000
      3      -2.1769      1.00000
      4      -0.6081      1.00000
      5       0.4145      1.00000
      6       1.3464      1.00000
      7       2.9300     -0.03339
      8       3.7649     -0.00000
      9       4.4603     -0.00000
     10       5.4385     -0.00000
     11       6.2183     -0.00000
     12       7.6423     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5526      1.00000
      2      -4.1387      1.00000
      3      -2.1769      1.00000
      4      -0.6081      1.00000
      5       0.4145      1.00000
      6       1.3464      1.00000
      7       2.9300     -0.03339
      8       3.7649     -0.00000
      9       4.4603     -0.00000
     10       5.4385     -0.00000
     11       6.2183     -0.00000
     12       7.6422     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5526      1.00000
      2      -4.1387      1.00000
      3      -2.1769      1.00000
      4      -0.6081      1.00000
      5       0.4145      1.00000
      6       1.3464      1.00000
      7       2.9300     -0.03339
      8       3.7649     -0.00000
      9       4.4603     -0.00000
     10       5.4385     -0.00000
     11       6.2183     -0.00000
     12       7.6423     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5526      1.00000
      2      -4.1387      1.00000
      3      -2.1769      1.00000
      4      -0.6081      1.00000
      5       0.4145      1.00000
      6       1.3464      1.00000
      7       2.9300     -0.03339
      8       3.7649     -0.00000
      9       4.4603     -0.00000
     10       5.4385     -0.00000
     11       6.2183     -0.00000
     12       7.6421     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2704      1.00000
      2      -3.2290      1.00000
      3      -1.8910      1.00000
      4      -1.8490      1.00000
      5      -0.2258      1.00000
      6       0.6592      1.00000
      7       2.9106     -0.02704
      8       3.1487     -0.00385
      9       4.3021     -0.00000
     10       5.6268     -0.00000
     11       5.9964     -0.00000
     12       6.4691     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2704      1.00000
      2      -3.2290      1.00000
      3      -1.8910      1.00000
      4      -1.8490      1.00000
      5      -0.2258      1.00000
      6       0.6592      1.00000
      7       2.9106     -0.02704
      8       3.1487     -0.00385
      9       4.3021     -0.00000
     10       5.6268     -0.00000
     11       5.9964     -0.00000
     12       6.4691     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2704      1.00000
      2      -3.2290      1.00000
      3      -1.8910      1.00000
      4      -1.8490      1.00000
      5      -0.2258      1.00000
      6       0.6592      1.00000
      7       2.9106     -0.02704
      8       3.1487     -0.00385
      9       4.3021     -0.00000
     10       5.6268     -0.00000
     11       5.9964     -0.00000
     12       6.4691     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7624      1.00000
      2      -4.3479      1.00000
      3      -2.3752      1.00000
      4       0.3488      1.00000
      5       1.5529      1.00000
      6       1.8458      1.00000
      7       3.0076     -0.02740
      8       3.2965     -0.00012
      9       4.0383     -0.00000
     10       4.7940     -0.00000
     11       5.6260     -0.00000
     12       7.3398     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7624      1.00000
      2      -4.3479      1.00000
      3      -2.3752      1.00000
      4       0.3488      1.00000
      5       1.5529      1.00000
      6       1.8458      1.00000
      7       3.0076     -0.02740
      8       3.2965     -0.00012
      9       4.0383     -0.00000
     10       4.7940     -0.00000
     11       5.6260     -0.00000
     12       7.3398     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7624      1.00000
      2      -4.3479      1.00000
      3      -2.3752      1.00000
      4       0.3488      1.00000
      5       1.5529      1.00000
      6       1.8458      1.00000
      7       3.0076     -0.02740
      8       3.2965     -0.00012
      9       4.0383     -0.00000
     10       4.7940     -0.00000
     11       5.6260     -0.00000
     12       7.3398     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6674      1.00000
      2      -2.2631      1.00000
      3      -1.1768      1.00000
      4      -0.4610      1.00000
      5       0.3044      1.00000
      6       1.2153      1.00000
      7       2.1258      1.00016
      8       2.2947      1.00657
      9       3.5540     -0.00000
     10       4.8098     -0.00000
     11       5.5039     -0.00000
     12       5.7759     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6674      1.00000
      2      -2.2631      1.00000
      3      -1.1768      1.00000
      4      -0.4610      1.00000
      5       0.3044      1.00000
      6       1.2153      1.00000
      7       2.1258      1.00016
      8       2.2947      1.00657
      9       3.5540     -0.00000
     10       4.8098     -0.00000
     11       5.5039     -0.00000
     12       5.7759     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6674      1.00000
      2      -2.2631      1.00000
      3      -1.1768      1.00000
      4      -0.4610      1.00000
      5       0.3044      1.00000
      6       1.2153      1.00000
      7       2.1258      1.00016
      8       2.2947      1.00657
      9       3.5540     -0.00000
     10       4.8098     -0.00000
     11       5.5039     -0.00000
     12       5.7759     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6674      1.00000
      2      -2.2631      1.00000
      3      -1.1768      1.00000
      4      -0.4610      1.00000
      5       0.3044      1.00000
      6       1.2153      1.00000
      7       2.1258      1.00016
      8       2.2947      1.00657
      9       3.5540     -0.00000
     10       4.8098     -0.00000
     11       5.5039     -0.00000
     12       5.7759     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6674      1.00000
      2      -2.2631      1.00000
      3      -1.1768      1.00000
      4      -0.4610      1.00000
      5       0.3044      1.00000
      6       1.2153      1.00000
      7       2.1258      1.00016
      8       2.2947      1.00657
      9       3.5540     -0.00000
     10       4.8098     -0.00000
     11       5.5039     -0.00000
     12       5.7759     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6674      1.00000
      2      -2.2631      1.00000
      3      -1.1768      1.00000
      4      -0.4610      1.00000
      5       0.3044      1.00000
      6       1.2153      1.00000
      7       2.1258      1.00016
      8       2.2947      1.00657
      9       3.5540     -0.00000
     10       4.8098     -0.00000
     11       5.5039     -0.00000
     12       5.7759     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4304      1.00000
      2      -1.3539      1.00000
      3      -1.3536      1.00000
      4      -0.0719      1.00000
      5      -0.0673      1.00000
      6      -0.0267      1.00000
      7       1.6598      1.00000
      8       1.6608      1.00000
      9       3.1410     -0.00442
     10       4.9316     -0.00000
     11       5.3178     -0.00000
     12       5.3197     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.085  13.802  -0.000  -0.002  -0.000  -0.000  -0.007  -0.000
 13.802  23.556  -0.000  -0.004  -0.000  -0.000  -0.011  -0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000  -0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.011  -0.000   5.471  -0.000  -0.000  15.782  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.085  13.802   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.802  23.556   0.000  -0.004   0.000   0.000  -0.011  -0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.011  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
116.122 -62.022  -0.000  -0.186  -0.000  -0.000  -0.007   0.000
-62.022  33.127   0.000   0.090   0.000   0.000   0.005  -0.000
 -0.000   0.000   2.110   0.000  -0.000  -0.327  -0.000   0.000
 -0.186   0.090   0.000   1.660  -0.000  -0.000  -0.255   0.000
 -0.000   0.000  -0.000  -0.000   2.110   0.000   0.000  -0.327
 -0.000   0.000  -0.327  -0.000   0.000   0.051   0.000  -0.000
 -0.007   0.005  -0.000  -0.255   0.000   0.000   0.039  -0.000
  0.000  -0.000   0.000   0.000  -0.327  -0.000  -0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0014: real time      0.0015
    FORHF :  cpu time    264.0471: real time    265.9116
    FORNL :  cpu time      0.3728: real time      0.3779
    FORCOR:  cpu time      1.8858: real time      1.8966
    OFIELD:  cpu time      0.0005: real time      0.0005

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.153E-05 -.735E-06 0.157E+03   0.420E-13 0.294E-13 -.156E+03   -.178E-05 0.950E-06 -.110E+01
   0.300E-05 -.504E-05 0.536E+02   -.152E-12 -.938E-13 -.534E+02   -.334E-05 0.521E-05 -.197E+00
   -.439E-06 -.156E-05 -.535E+02   0.159E-12 0.963E-13 0.533E+02   -.140E-06 0.194E-05 0.190E+00
   0.248E-05 -.278E-07 -.157E+03   -.480E-13 -.271E-13 0.156E+03   -.244E-05 0.104E-06 0.112E+01
 -----------------------------------------------------------------------------------------------
   0.600E-05 -.830E-05 -.878E-02   0.721E-15 0.484E-14 0.568E-13   -.770E-05 0.820E-05 0.199E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000      0.025551
      1.42873      0.82488      2.34690        -0.000001     -0.000000      0.003459
      2.85746      1.64976      4.62222        -0.000000      0.000000     -0.011102
      0.00000      0.00000      6.96584         0.000000     -0.000000     -0.017908
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002      0.000000      0.012798


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.94508223 eV

  energy  without entropy=      -10.94134551  energy(sigma->0) =      -10.94383665
 
 d Force = 0.1980513E-03[ 0.181E-03, 0.215E-03]  d Energy = 0.2264424E-03-0.284E-04
 d Force =-0.1193283E+01[-0.119E+01,-0.119E+01]  d Ewald  =-0.1193283E+01 0.415E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.8695: real time      1.8804


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.220E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  14.3793
 eigenvalue spectrum of G is 14.3793


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0054: real time      0.0588
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0495: real time      0.0497
    POTLOK:  cpu time      1.8702: real time      1.8818
    EDDIAG:  cpu time    320.8621: real time    323.5246
    CHARGE:  cpu time      0.2011: real time      0.2028
 writing wavefunctions
     LOOP+:  cpu time   4468.9643: real time   4505.6336


--------------------------------------- Iteration     20(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6446: real time      0.6503
    SETDIJ:  cpu time      1.2321: real time      1.2373
    TRIAL :  cpu time    320.8281: real time    323.4442
    CORREC:  cpu time      0.0030: real time      0.0031
    CHARGE:  cpu time      0.2016: real time      0.2034
    --------------------------------------------
      LOOP:  cpu time    322.9170: real time    325.5465

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3322712E-05  (-0.9411201E-05)
 number of electron      12.0000000 magnetization      -0.0000019
 augmentation part       -0.0008955 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       285.86025393
  -Hartree energ DENC   =      -517.40131520
  -exchange      EXHF   =        26.55557323
  -V(xc)+E(xc)   XCENC  =       -66.87058041
  PAW double counting   =     81257.79451092   -81177.03201407
  entropy T*S    EENTRO =        -0.00372749
  eigenvalues    EBANDS =       -34.75721188
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94507664 eV

  energy without entropy =      -10.94134915  energy(sigma->0) =      -10.94383415
  exchange ACFDT corr.  =        -0.00485951  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6493
    SETDIJ:  cpu time      1.2264: real time      1.2317
    TRIAL :  cpu time    320.8152: real time    323.4290
    CORREC:  cpu time      0.0031: real time      0.0031
    EDDIAG:  cpu time    320.6213: real time    323.2780
    CHARGE:  cpu time      0.2012: real time      0.2029
    --------------------------------------------
      LOOP:  cpu time    643.5116: real time    648.7948

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6864953E-05  (-0.5494231E-05)
 number of electron      12.0000000 magnetization      -0.0000019
 augmentation part       -0.0008944 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       285.86025393
  -Hartree energ DENC   =      -517.35493347
  -exchange      EXHF   =        26.55510492
  -V(xc)+E(xc)   XCENC  =       -66.87067530
  PAW double counting   =     81258.20791281   -81177.44540051
  entropy T*S    EENTRO =        -0.00372812
  eigenvalues    EBANDS =       -34.80324464
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94508351 eV

  energy without entropy =      -10.94135539  energy(sigma->0) =      -10.94384080
  exchange ACFDT corr.  =        -0.00485848  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   1.0620


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4478       2 -70.3454       3 -70.3445       4 -70.4449
 
 
 
 E-fermi :   2.7073     XC(G=0):  -4.7710     alpha+bet : -8.1680

 Fermi energy:         2.7073056887

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3948      1.00000
      2     -10.0052      1.00000
      3      -8.0360      1.00000
      4      -5.1586      1.00000
      5      -1.8881      1.00000
      6       2.1591      1.00036
      7       4.5263     -0.00000
      8       6.5287     -0.00000
      9       6.7294     -0.00000
     10      10.8467      0.00000
     11      10.8800      0.00000
     12      15.4970      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1868      1.00000
      2      -9.7963      1.00000
      3      -7.8259      1.00000
      4      -4.9442      1.00000
      5      -1.6785      1.00000
      6       2.3639      1.01769
      7       4.7036     -0.00000
      8       6.7014     -0.00000
      9       6.8981     -0.00000
     10      10.9794      0.00000
     11      11.0094      0.00000
     12      12.5937      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1868      1.00000
      2      -9.7963      1.00000
      3      -7.8259      1.00000
      4      -4.9442      1.00000
      5      -1.6785      1.00000
      6       2.3639      1.01769
      7       4.7036     -0.00000
      8       6.7014     -0.00000
      9       6.8981     -0.00000
     10      10.9794      0.00000
     11      11.0094      0.00000
     12      12.5937      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1868      1.00000
      2      -9.7963      1.00000
      3      -7.8259      1.00000
      4      -4.9442      1.00000
      5      -1.6785      1.00000
      6       2.3639      1.01769
      7       4.7036     -0.00000
      8       6.7014     -0.00000
      9       6.8981     -0.00000
     10      10.9794      0.00000
     11      11.0094      0.00000
     12      12.5937      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5625      1.00000
      2      -9.1694      1.00000
      3      -7.1955      1.00000
      4      -4.3025      1.00000
      5      -1.0523      1.00000
      6       2.9536     -0.03546
      7       5.2237     -0.00000
      8       7.1874     -0.00000
      9       7.3681     -0.00000
     10       9.0835      0.00000
     11      10.0747      0.00000
     12      11.4509      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5625      1.00000
      2      -9.1694      1.00000
      3      -7.1955      1.00000
      4      -4.3025      1.00000
      5      -1.0523      1.00000
      6       2.9536     -0.03546
      7       5.2237     -0.00000
      8       7.1874     -0.00000
      9       7.3681     -0.00000
     10       9.0835      0.00000
     11      10.0747      0.00000
     12      11.4507      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5625      1.00000
      2      -9.1694      1.00000
      3      -7.1955      1.00000
      4      -4.3025      1.00000
      5      -1.0523      1.00000
      6       2.9536     -0.03546
      7       5.2237     -0.00000
      8       7.1874     -0.00000
      9       7.3681     -0.00000
     10       9.0835      0.00000
     11      10.0747      0.00000
     12      11.4507      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5214      1.00000
      2      -8.1233      1.00000
      3      -6.1440      1.00000
      4      -3.2380      1.00000
      5      -0.0216      1.00000
      6       3.7998     -0.00000
      7       5.3767     -0.00000
      8       6.2458     -0.00000
      9       6.7493     -0.00000
     10       8.0978     -0.00000
     11       8.2407      0.00000
     12       8.6235      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5214      1.00000
      2      -8.1233      1.00000
      3      -6.1440      1.00000
      4      -3.2380      1.00000
      5      -0.0216      1.00000
      6       3.7998     -0.00000
      7       5.3767     -0.00000
      8       6.2458     -0.00000
      9       6.7493     -0.00000
     10       8.0978     -0.00000
     11       8.2407      0.00000
     12       8.6235      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5214      1.00000
      2      -8.1233      1.00000
      3      -6.1440      1.00000
      4      -3.2380      1.00000
      5      -0.0216      1.00000
      6       3.7998     -0.00000
      7       5.3767     -0.00000
      8       6.2458     -0.00000
      9       6.7493     -0.00000
     10       8.0978     -0.00000
     11       8.2407      0.00000
     12       8.6235      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0614      1.00000
      2      -6.6558      1.00000
      3      -4.6717      1.00000
      4      -1.7735      1.00000
      5       1.2099      1.00000
      6       2.1673      1.00044
      7       3.4707     -0.00000
      8       5.2366     -0.00000
      9       5.4364     -0.00000
     10       7.3844     -0.00000
     11       7.9096     -0.00000
     12       9.5827      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0614      1.00000
      2      -6.6558      1.00000
      3      -4.6717      1.00000
      4      -1.7735      1.00000
      5       1.2099      1.00000
      6       2.1673      1.00044
      7       3.4707     -0.00000
      8       5.2366     -0.00000
      9       5.4364     -0.00000
     10       7.3844     -0.00000
     11       7.9096     -0.00000
     12       9.6857      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0614      1.00000
      2      -6.6558      1.00000
      3      -4.6717      1.00000
      4      -1.7735      1.00000
      5       1.2099      1.00000
      6       2.1673      1.00044
      7       3.4707     -0.00000
      8       5.2366     -0.00000
      9       5.4364     -0.00000
     10       7.3844     -0.00000
     11       7.9096     -0.00000
     12      10.2661      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1788      1.00000
      2      -4.7665      1.00000
      3      -2.7992      1.00000
      4      -1.2217      1.00000
      5      -0.1834      1.00000
      6       0.7511      1.00000
      7       2.3827      1.02189
      8       3.3961     -0.00001
      9       5.1220     -0.00000
     10       6.9421     -0.00000
     11       7.9006     -0.00000
     12       9.7067      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1788      1.00000
      2      -4.7665      1.00000
      3      -2.7992      1.00000
      4      -1.2217      1.00000
      5      -0.1834      1.00000
      6       0.7511      1.00000
      7       2.3827      1.02189
      8       3.3961     -0.00001
      9       5.1220     -0.00000
     10       6.9421     -0.00000
     11       7.9006     -0.00000
     12       9.2977      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1788      1.00000
      2      -4.7665      1.00000
      3      -2.7992      1.00000
      4      -1.2217      1.00000
      5      -0.1834      1.00000
      6       0.7511      1.00000
      7       2.3827      1.02189
      8       3.3961     -0.00001
      9       5.1220     -0.00000
     10       6.9421     -0.00000
     11       7.9006     -0.00000
     12       9.0036      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8927      1.00000
      2      -3.8574      1.00000
      3      -2.5206      1.00000
      4      -2.4608      1.00000
      5      -0.8244      1.00000
      6       0.0387      1.00000
      7       2.4220      1.03068
      8       2.7973      0.16124
      9       5.2772     -0.00000
     10       5.7291     -0.00000
     11       8.5449      0.00000
     12       9.0754      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8927      1.00000
      2      -3.8574      1.00000
      3      -2.5206      1.00000
      4      -2.4608      1.00000
      5      -0.8244      1.00000
      6       0.0387      1.00000
      7       2.4220      1.03068
      8       2.7973      0.16124
      9       5.2772     -0.00000
     10       5.7291     -0.00000
     11       8.5449      0.00000
     12       9.0856      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8928      1.00000
      2      -3.8574      1.00000
      3      -2.5206      1.00000
      4      -2.4608      1.00000
      5      -0.8244      1.00000
      6       0.0387      1.00000
      7       2.4220      1.03068
      8       2.7973      0.16124
      9       5.2772     -0.00000
     10       5.7291     -0.00000
     11       8.5449      0.00000
     12       9.0722      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7706      1.00000
      2      -9.3784      1.00000
      3      -7.4057      1.00000
      4      -4.5162      1.00000
      5      -1.2606      1.00000
      6       2.7614      0.28219
      7       5.0533     -0.00000
      8       7.0390     -0.00000
      9       7.2234     -0.00000
     10      10.7123      0.00000
     11      10.7895      0.00000
     12      11.4142      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7706      1.00000
      2      -9.3784      1.00000
      3      -7.4057      1.00000
      4      -4.5162      1.00000
      5      -1.2606      1.00000
      6       2.7614      0.28219
      7       5.0533     -0.00000
      8       7.0390     -0.00000
      9       7.2234     -0.00000
     10      10.7123      0.00000
     11      10.7894      0.00000
     12      11.4162      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7706      1.00000
      2      -9.3784      1.00000
      3      -7.4057      1.00000
      4      -4.5162      1.00000
      5      -1.2606      1.00000
      6       2.7614      0.28219
      7       5.0533     -0.00000
      8       7.0390     -0.00000
      9       7.2234     -0.00000
     10      10.7123      0.00000
     11      10.7894      0.00000
     12      11.4142      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9380      1.00000
      2      -8.5419      1.00000
      3      -6.5648      1.00000
      4      -3.6629      1.00000
      5      -0.4305      1.00000
      6       3.5063     -0.00000
      7       5.7071     -0.00000
      8       7.1421     -0.00000
      9       7.7386     -0.00000
     10       8.1593     -0.00000
     11       8.5481      0.00000
     12       9.5450      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9380      1.00000
      2      -8.5419      1.00000
      3      -6.5648      1.00000
      4      -3.6629      1.00000
      5      -0.4305      1.00000
      6       3.5063     -0.00000
      7       5.7071     -0.00000
      8       7.1421     -0.00000
      9       7.7386     -0.00000
     10       8.1593     -0.00000
     11       8.5481      0.00000
     12       9.5450      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9380      1.00000
      2      -8.5419      1.00000
      3      -6.5648      1.00000
      4      -3.6629      1.00000
      5      -0.4305      1.00000
      6       3.5063     -0.00000
      7       5.7071     -0.00000
      8       7.1421     -0.00000
      9       7.7386     -0.00000
     10       8.1593     -0.00000
     11       8.5481      0.00000
     12       9.5450      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9380      1.00000
      2      -8.5419      1.00000
      3      -6.5648      1.00000
      4      -3.6629      1.00000
      5      -0.4305      1.00000
      6       3.5063     -0.00000
      7       5.7071     -0.00000
      8       7.1421     -0.00000
      9       7.7386     -0.00000
     10       8.1593     -0.00000
     11       8.5481      0.00000
     12       9.5450      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9380      1.00000
      2      -8.5419      1.00000
      3      -6.5648      1.00000
      4      -3.6629      1.00000
      5      -0.4305      1.00000
      6       3.5063     -0.00000
      7       5.7071     -0.00000
      8       7.1421     -0.00000
      9       7.7386     -0.00000
     10       8.1593     -0.00000
     11       8.5481      0.00000
     12       9.5450      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9380      1.00000
      2      -8.5419      1.00000
      3      -6.5648      1.00000
      4      -3.6629      1.00000
      5      -0.4305      1.00000
      6       3.5063     -0.00000
      7       5.7071     -0.00000
      8       7.1421     -0.00000
      9       7.7386     -0.00000
     10       8.1593     -0.00000
     11       8.5481      0.00000
     12       9.5453      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6876      1.00000
      2      -7.2851      1.00000
      3      -5.3023      1.00000
      4      -2.3935      1.00000
      5       0.7765      1.00000
      6       3.6273     -0.00000
      7       4.7551     -0.00000
      8       5.3637     -0.00000
      9       6.7204     -0.00000
     10       7.0873     -0.00000
     11       8.1937      0.00000
     12       8.9370      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6876      1.00000
      2      -7.2851      1.00000
      3      -5.3023      1.00000
      4      -2.3935      1.00000
      5       0.7765      1.00000
      6       3.6273     -0.00000
      7       4.7551     -0.00000
      8       5.3637     -0.00000
      9       6.7204     -0.00000
     10       7.0873     -0.00000
     11       8.1937      0.00000
     12       8.9370      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6876      1.00000
      2      -7.2851      1.00000
      3      -5.3023      1.00000
      4      -2.3935      1.00000
      5       0.7765      1.00000
      6       3.6273     -0.00000
      7       4.7551     -0.00000
      8       5.3637     -0.00000
      9       6.7204     -0.00000
     10       7.0873     -0.00000
     11       8.1937      0.00000
     12       8.9370      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6876      1.00000
      2      -7.2851      1.00000
      3      -5.3023      1.00000
      4      -2.3935      1.00000
      5       0.7765      1.00000
      6       3.6273     -0.00000
      7       4.7551     -0.00000
      8       5.3637     -0.00000
      9       6.7204     -0.00000
     10       7.0873     -0.00000
     11       8.1937      0.00000
     12       8.9370      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6876      1.00000
      2      -7.2851      1.00000
      3      -5.3023      1.00000
      4      -2.3935      1.00000
      5       0.7765      1.00000
      6       3.6273     -0.00000
      7       4.7551     -0.00000
      8       5.3637     -0.00000
      9       6.7204     -0.00000
     10       7.0873     -0.00000
     11       8.1937      0.00000
     12       8.9370      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6876      1.00000
      2      -7.2851      1.00000
      3      -5.3023      1.00000
      4      -2.3935      1.00000
      5       0.7765      1.00000
      6       3.6273     -0.00000
      7       4.7551     -0.00000
      8       5.3637     -0.00000
      9       6.7204     -0.00000
     10       7.0873     -0.00000
     11       8.1937      0.00000
     12       8.9370      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0163      1.00000
      2      -5.6058      1.00000
      3      -3.6239      1.00000
      4      -0.8009      1.00000
      5       0.5045      1.00000
      6       1.9377      1.00000
      7       2.7141      0.47368
      8       3.9527     -0.00000
      9       6.0642     -0.00000
     10       6.6519     -0.00000
     11       7.6145     -0.00000
     12       8.3240      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0163      1.00000
      2      -5.6058      1.00000
      3      -3.6239      1.00000
      4      -0.8009      1.00000
      5       0.5045      1.00000
      6       1.9377      1.00000
      7       2.7141      0.47368
      8       3.9527     -0.00000
      9       6.0642     -0.00000
     10       6.6519     -0.00000
     11       7.6145     -0.00000
     12       8.3241      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0163      1.00000
      2      -5.6058      1.00000
      3      -3.6239      1.00000
      4      -0.8009      1.00000
      5       0.5045      1.00000
      6       1.9377      1.00000
      7       2.7141      0.47368
      8       3.9527     -0.00000
      9       6.0642     -0.00000
     10       6.6519     -0.00000
     11       7.6145     -0.00000
     12       8.3241      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0163      1.00000
      2      -5.6058      1.00000
      3      -3.6239      1.00000
      4      -0.8009      1.00000
      5       0.5045      1.00000
      6       1.9377      1.00000
      7       2.7141      0.47368
      8       3.9527     -0.00000
      9       6.0642     -0.00000
     10       6.6519     -0.00000
     11       7.6145     -0.00000
     12       8.3241      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0163      1.00000
      2      -5.6058      1.00000
      3      -3.6239      1.00000
      4      -0.8009      1.00000
      5       0.5045      1.00000
      6       1.9377      1.00000
      7       2.7141      0.47368
      8       3.9527     -0.00000
      9       6.0642     -0.00000
     10       6.6519     -0.00000
     11       7.6145     -0.00000
     12       8.3241      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0163      1.00000
      2      -5.6058      1.00000
      3      -3.6239      1.00000
      4      -0.8009      1.00000
      5       0.5045      1.00000
      6       1.9377      1.00000
      7       2.7141      0.47368
      8       3.9527     -0.00000
      9       6.0642     -0.00000
     10       6.6519     -0.00000
     11       7.6145     -0.00000
     12       8.3241      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9217      1.00000
      2      -3.5119      1.00000
      3      -2.4195      1.00000
      4      -1.6657      1.00000
      5      -0.9132      1.00000
      6       0.9851      1.00000
      7       1.7454      1.00000
      8       3.9494     -0.00000
      9       4.5227     -0.00000
     10       6.7186     -0.00000
     11       7.1621     -0.00000
     12       8.0701     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9217      1.00000
      2      -3.5119      1.00000
      3      -2.4195      1.00000
      4      -1.6657      1.00000
      5      -0.9132      1.00000
      6       0.9851      1.00000
      7       1.7454      1.00000
      8       3.9494     -0.00000
      9       4.5227     -0.00000
     10       6.7186     -0.00000
     11       7.1621     -0.00000
     12       8.0701     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9217      1.00000
      2      -3.5119      1.00000
      3      -2.4195      1.00000
      4      -1.6657      1.00000
      5      -0.9132      1.00000
      6       0.9851      1.00000
      7       1.7454      1.00000
      8       3.9494     -0.00000
      9       4.5227     -0.00000
     10       6.7186     -0.00000
     11       7.1621     -0.00000
     12       8.0701     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9217      1.00000
      2      -3.5119      1.00000
      3      -2.4195      1.00000
      4      -1.6657      1.00000
      5      -0.9132      1.00000
      6       0.9851      1.00000
      7       1.7454      1.00000
      8       3.9494     -0.00000
      9       4.5227     -0.00000
     10       6.7186     -0.00000
     11       7.1621     -0.00000
     12       8.0701     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9217      1.00000
      2      -3.5119      1.00000
      3      -2.4195      1.00000
      4      -1.6657      1.00000
      5      -0.9132      1.00000
      6       0.9851      1.00000
      7       1.7454      1.00000
      8       3.9494     -0.00000
      9       4.5227     -0.00000
     10       6.7186     -0.00000
     11       7.1621     -0.00000
     12       8.0701     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9217      1.00000
      2      -3.5119      1.00000
      3      -2.4195      1.00000
      4      -1.6657      1.00000
      5      -0.9132      1.00000
      6       0.9851      1.00000
      7       1.7454      1.00000
      8       3.9494     -0.00000
      9       4.5227     -0.00000
     10       6.7186     -0.00000
     11       7.1621     -0.00000
     12       8.0701     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8962      1.00000
      2      -7.4947      1.00000
      3      -5.5127      1.00000
      4      -2.6028      1.00000
      5       0.5886      1.00000
      6       4.2790     -0.00000
      7       5.7098     -0.00000
      8       6.1654     -0.00000
      9       6.8387     -0.00000
     10       7.1935     -0.00000
     11       7.3282     -0.00000
     12       8.7127      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8962      1.00000
      2      -7.4947      1.00000
      3      -5.5127      1.00000
      4      -2.6028      1.00000
      5       0.5886      1.00000
      6       4.2790     -0.00000
      7       5.7098     -0.00000
      8       6.1654     -0.00000
      9       6.8387     -0.00000
     10       7.1935     -0.00000
     11       7.3282     -0.00000
     12       8.7127      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8962      1.00000
      2      -7.4947      1.00000
      3      -5.5127      1.00000
      4      -2.6028      1.00000
      5       0.5886      1.00000
      6       4.2790     -0.00000
      7       5.7098     -0.00000
      8       6.1654     -0.00000
      9       6.8387     -0.00000
     10       7.1935     -0.00000
     11       7.3282     -0.00000
     12       8.7127      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4348      1.00000
      2      -6.0256      1.00000
      3      -4.0412      1.00000
      4      -1.1518      1.00000
      5       1.7928      1.00000
      6       2.7549      0.30802
      7       4.0412     -0.00000
      8       4.7912     -0.00000
      9       5.6863     -0.00000
     10       5.9756     -0.00000
     11       6.6578     -0.00000
     12       7.7836     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4348      1.00000
      2      -6.0256      1.00000
      3      -4.0412      1.00000
      4      -1.1518      1.00000
      5       1.7928      1.00000
      6       2.7549      0.30802
      7       4.0412     -0.00000
      8       4.7912     -0.00000
      9       5.6863     -0.00000
     10       5.9756     -0.00000
     11       6.6578     -0.00000
     12       7.7836     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4348      1.00000
      2      -6.0256      1.00000
      3      -4.0412      1.00000
      4      -1.1518      1.00000
      5       1.7928      1.00000
      6       2.7549      0.30802
      7       4.0412     -0.00000
      8       4.7912     -0.00000
      9       5.6863     -0.00000
     10       5.9756     -0.00000
     11       6.6578     -0.00000
     12       7.7836     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4348      1.00000
      2      -6.0256      1.00000
      3      -4.0412      1.00000
      4      -1.1518      1.00000
      5       1.7928      1.00000
      6       2.7549      0.30802
      7       4.0412     -0.00000
      8       4.7912     -0.00000
      9       5.6863     -0.00000
     10       5.9756     -0.00000
     11       6.6578     -0.00000
     12       7.7836     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4348      1.00000
      2      -6.0256      1.00000
      3      -4.0412      1.00000
      4      -1.1518      1.00000
      5       1.7928      1.00000
      6       2.7549      0.30802
      7       4.0412     -0.00000
      8       4.7912     -0.00000
      9       5.6863     -0.00000
     10       5.9756     -0.00000
     11       6.6578     -0.00000
     12       7.7836     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4348      1.00000
      2      -6.0256      1.00000
      3      -4.0412      1.00000
      4      -1.1518      1.00000
      5       1.7928      1.00000
      6       2.7549      0.30802
      7       4.0412     -0.00000
      8       4.7912     -0.00000
      9       5.6863     -0.00000
     10       5.9756     -0.00000
     11       6.6578     -0.00000
     12       7.7836     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5507      1.00000
      2      -4.1362      1.00000
      3      -2.1761      1.00000
      4      -0.6063      1.00000
      5       0.4163      1.00000
      6       1.3481      1.00000
      7       2.9308     -0.03332
      8       3.7662     -0.00000
      9       4.4617     -0.00000
     10       5.4403     -0.00000
     11       6.2197     -0.00000
     12       7.6426     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5507      1.00000
      2      -4.1362      1.00000
      3      -2.1761      1.00000
      4      -0.6063      1.00000
      5       0.4163      1.00000
      6       1.3481      1.00000
      7       2.9308     -0.03332
      8       3.7662     -0.00000
      9       4.4617     -0.00000
     10       5.4403     -0.00000
     11       6.2197     -0.00000
     12       7.6425     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5507      1.00000
      2      -4.1362      1.00000
      3      -2.1761      1.00000
      4      -0.6063      1.00000
      5       0.4163      1.00000
      6       1.3481      1.00000
      7       2.9308     -0.03332
      8       3.7662     -0.00000
      9       4.4617     -0.00000
     10       5.4403     -0.00000
     11       6.2197     -0.00000
     12       7.6424     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5507      1.00000
      2      -4.1362      1.00000
      3      -2.1761      1.00000
      4      -0.6063      1.00000
      5       0.4163      1.00000
      6       1.3481      1.00000
      7       2.9308     -0.03332
      8       3.7662     -0.00000
      9       4.4617     -0.00000
     10       5.4403     -0.00000
     11       6.2197     -0.00000
     12       7.6424     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5507      1.00000
      2      -4.1362      1.00000
      3      -2.1761      1.00000
      4      -0.6063      1.00000
      5       0.4163      1.00000
      6       1.3481      1.00000
      7       2.9308     -0.03332
      8       3.7662     -0.00000
      9       4.4617     -0.00000
     10       5.4403     -0.00000
     11       6.2197     -0.00000
     12       7.6425     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5507      1.00000
      2      -4.1362      1.00000
      3      -2.1761      1.00000
      4      -0.6063      1.00000
      5       0.4163      1.00000
      6       1.3481      1.00000
      7       2.9308     -0.03332
      8       3.7662     -0.00000
      9       4.4617     -0.00000
     10       5.4403     -0.00000
     11       6.2197     -0.00000
     12       7.6423     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2684      1.00000
      2      -3.2273      1.00000
      3      -1.8883      1.00000
      4      -1.8468      1.00000
      5      -0.2249      1.00000
      6       0.6599      1.00000
      7       2.9116     -0.02700
      8       3.1503     -0.00383
      9       4.3039     -0.00000
     10       5.6285     -0.00000
     11       5.9970     -0.00000
     12       6.4706     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2684      1.00000
      2      -3.2273      1.00000
      3      -1.8883      1.00000
      4      -1.8468      1.00000
      5      -0.2249      1.00000
      6       0.6599      1.00000
      7       2.9116     -0.02700
      8       3.1503     -0.00383
      9       4.3039     -0.00000
     10       5.6285     -0.00000
     11       5.9970     -0.00000
     12       6.4706     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2684      1.00000
      2      -3.2273      1.00000
      3      -1.8883      1.00000
      4      -1.8468      1.00000
      5      -0.2249      1.00000
      6       0.6599      1.00000
      7       2.9116     -0.02700
      8       3.1503     -0.00383
      9       4.3039     -0.00000
     10       5.6285     -0.00000
     11       5.9970     -0.00000
     12       6.4706     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7605      1.00000
      2      -4.3454      1.00000
      3      -2.3744      1.00000
      4       0.3502      1.00000
      5       1.5548      1.00000
      6       1.8475      1.00000
      7       3.0095     -0.02732
      8       3.2988     -0.00012
      9       4.0394     -0.00000
     10       4.7948     -0.00000
     11       5.6267     -0.00000
     12       7.3405     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7605      1.00000
      2      -4.3454      1.00000
      3      -2.3744      1.00000
      4       0.3502      1.00000
      5       1.5548      1.00000
      6       1.8475      1.00000
      7       3.0095     -0.02732
      8       3.2988     -0.00012
      9       4.0394     -0.00000
     10       4.7948     -0.00000
     11       5.6267     -0.00000
     12       7.3405     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7605      1.00000
      2      -4.3454      1.00000
      3      -2.3744      1.00000
      4       0.3502      1.00000
      5       1.5548      1.00000
      6       1.8475      1.00000
      7       3.0095     -0.02732
      8       3.2988     -0.00012
      9       4.0394     -0.00000
     10       4.7948     -0.00000
     11       5.6267     -0.00000
     12       7.3405     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6656      1.00000
      2      -2.2606      1.00000
      3      -1.1750      1.00000
      4      -0.4598      1.00000
      5       0.3066      1.00000
      6       1.2171      1.00000
      7       2.1266      1.00016
      8       2.2967      1.00662
      9       3.5555     -0.00000
     10       4.8105     -0.00000
     11       5.5050     -0.00000
     12       5.7768     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6656      1.00000
      2      -2.2606      1.00000
      3      -1.1750      1.00000
      4      -0.4598      1.00000
      5       0.3066      1.00000
      6       1.2171      1.00000
      7       2.1266      1.00016
      8       2.2967      1.00662
      9       3.5555     -0.00000
     10       4.8105     -0.00000
     11       5.5050     -0.00000
     12       5.7768     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6656      1.00000
      2      -2.2606      1.00000
      3      -1.1750      1.00000
      4      -0.4598      1.00000
      5       0.3066      1.00000
      6       1.2171      1.00000
      7       2.1266      1.00016
      8       2.2967      1.00662
      9       3.5555     -0.00000
     10       4.8105     -0.00000
     11       5.5050     -0.00000
     12       5.7768     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6656      1.00000
      2      -2.2606      1.00000
      3      -1.1750      1.00000
      4      -0.4598      1.00000
      5       0.3066      1.00000
      6       1.2171      1.00000
      7       2.1266      1.00016
      8       2.2967      1.00662
      9       3.5555     -0.00000
     10       4.8105     -0.00000
     11       5.5050     -0.00000
     12       5.7768     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6656      1.00000
      2      -2.2606      1.00000
      3      -1.1750      1.00000
      4      -0.4598      1.00000
      5       0.3066      1.00000
      6       1.2171      1.00000
      7       2.1266      1.00016
      8       2.2967      1.00662
      9       3.5555     -0.00000
     10       4.8105     -0.00000
     11       5.5050     -0.00000
     12       5.7768     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6656      1.00000
      2      -2.2606      1.00000
      3      -1.1750      1.00000
      4      -0.4598      1.00000
      5       0.3066      1.00000
      6       1.2171      1.00000
      7       2.1266      1.00016
      8       2.2967      1.00662
      9       3.5555     -0.00000
     10       4.8105     -0.00000
     11       5.5050     -0.00000
     12       5.7768     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4282      1.00000
      2      -1.3522      1.00000
      3      -1.3520      1.00000
      4      -0.0696      1.00000
      5      -0.0651      1.00000
      6      -0.0237      1.00000
      7       1.6607      1.00000
      8       1.6615      1.00000
      9       3.1416     -0.00445
     10       4.9320     -0.00000
     11       5.3186     -0.00000
     12       5.3219     -0.00000
 Fermi energy:         2.7073056887

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3948      1.00000
      2     -10.0052      1.00000
      3      -8.0360      1.00000
      4      -5.1586      1.00000
      5      -1.8881      1.00000
      6       2.1591      1.00036
      7       4.5263     -0.00000
      8       6.5287     -0.00000
      9       6.7294     -0.00000
     10      10.8467      0.00000
     11      10.8800      0.00000
     12      15.4951      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1868      1.00000
      2      -9.7963      1.00000
      3      -7.8259      1.00000
      4      -4.9442      1.00000
      5      -1.6785      1.00000
      6       2.3639      1.01769
      7       4.7036     -0.00000
      8       6.7014     -0.00000
      9       6.8981     -0.00000
     10      10.9794      0.00000
     11      11.0094      0.00000
     12      12.5937      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1868      1.00000
      2      -9.7963      1.00000
      3      -7.8259      1.00000
      4      -4.9442      1.00000
      5      -1.6785      1.00000
      6       2.3639      1.01769
      7       4.7036     -0.00000
      8       6.7014     -0.00000
      9       6.8981     -0.00000
     10      10.9794      0.00000
     11      11.0094      0.00000
     12      12.5937      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1868      1.00000
      2      -9.7963      1.00000
      3      -7.8259      1.00000
      4      -4.9442      1.00000
      5      -1.6785      1.00000
      6       2.3639      1.01769
      7       4.7036     -0.00000
      8       6.7014     -0.00000
      9       6.8981     -0.00000
     10      10.9794      0.00000
     11      11.0094      0.00000
     12      12.5937      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5625      1.00000
      2      -9.1694      1.00000
      3      -7.1955      1.00000
      4      -4.3025      1.00000
      5      -1.0523      1.00000
      6       2.9536     -0.03546
      7       5.2237     -0.00000
      8       7.1874     -0.00000
      9       7.3681     -0.00000
     10       9.0835      0.00000
     11      10.0747      0.00000
     12      11.4507      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5625      1.00000
      2      -9.1694      1.00000
      3      -7.1955      1.00000
      4      -4.3025      1.00000
      5      -1.0523      1.00000
      6       2.9536     -0.03546
      7       5.2237     -0.00000
      8       7.1874     -0.00000
      9       7.3681     -0.00000
     10       9.0835      0.00000
     11      10.0747      0.00000
     12      11.4507      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5625      1.00000
      2      -9.1694      1.00000
      3      -7.1955      1.00000
      4      -4.3025      1.00000
      5      -1.0523      1.00000
      6       2.9536     -0.03546
      7       5.2237     -0.00000
      8       7.1874     -0.00000
      9       7.3681     -0.00000
     10       9.0835      0.00000
     11      10.0747      0.00000
     12      11.4507      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5214      1.00000
      2      -8.1233      1.00000
      3      -6.1440      1.00000
      4      -3.2380      1.00000
      5      -0.0216      1.00000
      6       3.7998     -0.00000
      7       5.3767     -0.00000
      8       6.2458     -0.00000
      9       6.7493     -0.00000
     10       8.0978     -0.00000
     11       8.2407      0.00000
     12       8.6235      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5214      1.00000
      2      -8.1233      1.00000
      3      -6.1440      1.00000
      4      -3.2380      1.00000
      5      -0.0216      1.00000
      6       3.7998     -0.00000
      7       5.3767     -0.00000
      8       6.2458     -0.00000
      9       6.7493     -0.00000
     10       8.0978     -0.00000
     11       8.2407      0.00000
     12       8.6235      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5214      1.00000
      2      -8.1233      1.00000
      3      -6.1440      1.00000
      4      -3.2380      1.00000
      5      -0.0216      1.00000
      6       3.7998     -0.00000
      7       5.3767     -0.00000
      8       6.2458     -0.00000
      9       6.7493     -0.00000
     10       8.0978     -0.00000
     11       8.2407      0.00000
     12       8.6235      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0614      1.00000
      2      -6.6558      1.00000
      3      -4.6717      1.00000
      4      -1.7735      1.00000
      5       1.2099      1.00000
      6       2.1673      1.00044
      7       3.4707     -0.00000
      8       5.2366     -0.00000
      9       5.4364     -0.00000
     10       7.3844     -0.00000
     11       7.9096     -0.00000
     12       9.2769      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0614      1.00000
      2      -6.6558      1.00000
      3      -4.6717      1.00000
      4      -1.7735      1.00000
      5       1.2099      1.00000
      6       2.1673      1.00044
      7       3.4707     -0.00000
      8       5.2366     -0.00000
      9       5.4364     -0.00000
     10       7.3844     -0.00000
     11       7.9096     -0.00000
     12       9.3774      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0614      1.00000
      2      -6.6558      1.00000
      3      -4.6717      1.00000
      4      -1.7735      1.00000
      5       1.2099      1.00000
      6       2.1673      1.00044
      7       3.4707     -0.00000
      8       5.2366     -0.00000
      9       5.4364     -0.00000
     10       7.3844     -0.00000
     11       7.9096     -0.00000
     12       9.2783      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1788      1.00000
      2      -4.7665      1.00000
      3      -2.7992      1.00000
      4      -1.2217      1.00000
      5      -0.1834      1.00000
      6       0.7511      1.00000
      7       2.3827      1.02189
      8       3.3961     -0.00001
      9       5.1220     -0.00000
     10       6.9421     -0.00000
     11       7.9006     -0.00000
     12       9.4049      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1788      1.00000
      2      -4.7665      1.00000
      3      -2.7992      1.00000
      4      -1.2217      1.00000
      5      -0.1834      1.00000
      6       0.7511      1.00000
      7       2.3827      1.02189
      8       3.3961     -0.00001
      9       5.1220     -0.00000
     10       6.9421     -0.00000
     11       7.9005     -0.00000
     12       8.9420      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1788      1.00000
      2      -4.7665      1.00000
      3      -2.7992      1.00000
      4      -1.2217      1.00000
      5      -0.1834      1.00000
      6       0.7511      1.00000
      7       2.3827      1.02189
      8       3.3961     -0.00001
      9       5.1220     -0.00000
     10       6.9421     -0.00000
     11       7.9006     -0.00000
     12       9.0286      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8928      1.00000
      2      -3.8574      1.00000
      3      -2.5206      1.00000
      4      -2.4608      1.00000
      5      -0.8244      1.00000
      6       0.0387      1.00000
      7       2.4220      1.03068
      8       2.7973      0.16125
      9       5.2772     -0.00000
     10       5.7291     -0.00000
     11       8.5449      0.00000
     12       9.0724      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8928      1.00000
      2      -3.8574      1.00000
      3      -2.5206      1.00000
      4      -2.4608      1.00000
      5      -0.8244      1.00000
      6       0.0387      1.00000
      7       2.4220      1.03068
      8       2.7973      0.16125
      9       5.2772     -0.00000
     10       5.7291     -0.00000
     11       8.5449      0.00000
     12       9.0726      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8928      1.00000
      2      -3.8574      1.00000
      3      -2.5206      1.00000
      4      -2.4608      1.00000
      5      -0.8244      1.00000
      6       0.0387      1.00000
      7       2.4220      1.03068
      8       2.7973      0.16125
      9       5.2772     -0.00000
     10       5.7291     -0.00000
     11       8.5449      0.00000
     12       9.0722      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7706      1.00000
      2      -9.3784      1.00000
      3      -7.4057      1.00000
      4      -4.5162      1.00000
      5      -1.2606      1.00000
      6       2.7614      0.28220
      7       5.0533     -0.00000
      8       7.0390     -0.00000
      9       7.2234     -0.00000
     10      10.7123      0.00000
     11      10.7895      0.00000
     12      11.4147      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7706      1.00000
      2      -9.3784      1.00000
      3      -7.4057      1.00000
      4      -4.5162      1.00000
      5      -1.2606      1.00000
      6       2.7614      0.28220
      7       5.0533     -0.00000
      8       7.0390     -0.00000
      9       7.2234     -0.00000
     10      10.7123      0.00000
     11      10.7895      0.00000
     12      11.4145      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7706      1.00000
      2      -9.3784      1.00000
      3      -7.4057      1.00000
      4      -4.5162      1.00000
      5      -1.2606      1.00000
      6       2.7614      0.28220
      7       5.0533     -0.00000
      8       7.0390     -0.00000
      9       7.2234     -0.00000
     10      10.7123      0.00000
     11      10.7895      0.00000
     12      11.4166      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9380      1.00000
      2      -8.5419      1.00000
      3      -6.5648      1.00000
      4      -3.6629      1.00000
      5      -0.4305      1.00000
      6       3.5063     -0.00000
      7       5.7071     -0.00000
      8       7.1421     -0.00000
      9       7.7386     -0.00000
     10       8.1593     -0.00000
     11       8.5481      0.00000
     12       9.5449      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9380      1.00000
      2      -8.5419      1.00000
      3      -6.5648      1.00000
      4      -3.6629      1.00000
      5      -0.4305      1.00000
      6       3.5063     -0.00000
      7       5.7071     -0.00000
      8       7.1421     -0.00000
      9       7.7386     -0.00000
     10       8.1593     -0.00000
     11       8.5481      0.00000
     12       9.5449      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9380      1.00000
      2      -8.5419      1.00000
      3      -6.5648      1.00000
      4      -3.6629      1.00000
      5      -0.4305      1.00000
      6       3.5063     -0.00000
      7       5.7071     -0.00000
      8       7.1421     -0.00000
      9       7.7386     -0.00000
     10       8.1593     -0.00000
     11       8.5481      0.00000
     12       9.5449      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9380      1.00000
      2      -8.5419      1.00000
      3      -6.5648      1.00000
      4      -3.6629      1.00000
      5      -0.4305      1.00000
      6       3.5063     -0.00000
      7       5.7071     -0.00000
      8       7.1421     -0.00000
      9       7.7386     -0.00000
     10       8.1593     -0.00000
     11       8.5481      0.00000
     12       9.5449      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9380      1.00000
      2      -8.5419      1.00000
      3      -6.5648      1.00000
      4      -3.6629      1.00000
      5      -0.4305      1.00000
      6       3.5063     -0.00000
      7       5.7071     -0.00000
      8       7.1421     -0.00000
      9       7.7386     -0.00000
     10       8.1593     -0.00000
     11       8.5481      0.00000
     12       9.5449      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9380      1.00000
      2      -8.5419      1.00000
      3      -6.5648      1.00000
      4      -3.6629      1.00000
      5      -0.4305      1.00000
      6       3.5063     -0.00000
      7       5.7071     -0.00000
      8       7.1421     -0.00000
      9       7.7386     -0.00000
     10       8.1593     -0.00000
     11       8.5481      0.00000
     12       9.5449      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6876      1.00000
      2      -7.2851      1.00000
      3      -5.3023      1.00000
      4      -2.3935      1.00000
      5       0.7765      1.00000
      6       3.6273     -0.00000
      7       4.7551     -0.00000
      8       5.3637     -0.00000
      9       6.7204     -0.00000
     10       7.0873     -0.00000
     11       8.1937      0.00000
     12       8.9345      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6876      1.00000
      2      -7.2851      1.00000
      3      -5.3023      1.00000
      4      -2.3935      1.00000
      5       0.7765      1.00000
      6       3.6273     -0.00000
      7       4.7551     -0.00000
      8       5.3637     -0.00000
      9       6.7204     -0.00000
     10       7.0873     -0.00000
     11       8.1937      0.00000
     12       8.9345      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6876      1.00000
      2      -7.2851      1.00000
      3      -5.3023      1.00000
      4      -2.3935      1.00000
      5       0.7765      1.00000
      6       3.6273     -0.00000
      7       4.7551     -0.00000
      8       5.3637     -0.00000
      9       6.7204     -0.00000
     10       7.0873     -0.00000
     11       8.1937      0.00000
     12       8.9345      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6876      1.00000
      2      -7.2851      1.00000
      3      -5.3023      1.00000
      4      -2.3935      1.00000
      5       0.7765      1.00000
      6       3.6273     -0.00000
      7       4.7551     -0.00000
      8       5.3637     -0.00000
      9       6.7204     -0.00000
     10       7.0873     -0.00000
     11       8.1937      0.00000
     12       8.9345      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6876      1.00000
      2      -7.2851      1.00000
      3      -5.3023      1.00000
      4      -2.3935      1.00000
      5       0.7765      1.00000
      6       3.6273     -0.00000
      7       4.7551     -0.00000
      8       5.3637     -0.00000
      9       6.7204     -0.00000
     10       7.0873     -0.00000
     11       8.1937      0.00000
     12       8.9345      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6876      1.00000
      2      -7.2851      1.00000
      3      -5.3023      1.00000
      4      -2.3935      1.00000
      5       0.7765      1.00000
      6       3.6273     -0.00000
      7       4.7551     -0.00000
      8       5.3637     -0.00000
      9       6.7204     -0.00000
     10       7.0873     -0.00000
     11       8.1937      0.00000
     12       8.9345      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0163      1.00000
      2      -5.6058      1.00000
      3      -3.6239      1.00000
      4      -0.8009      1.00000
      5       0.5045      1.00000
      6       1.9377      1.00000
      7       2.7141      0.47370
      8       3.9527     -0.00000
      9       6.0642     -0.00000
     10       6.6519     -0.00000
     11       7.6145     -0.00000
     12       8.3185      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0163      1.00000
      2      -5.6058      1.00000
      3      -3.6239      1.00000
      4      -0.8009      1.00000
      5       0.5045      1.00000
      6       1.9377      1.00000
      7       2.7141      0.47370
      8       3.9527     -0.00000
      9       6.0642     -0.00000
     10       6.6519     -0.00000
     11       7.6145     -0.00000
     12       8.3186      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0163      1.00000
      2      -5.6058      1.00000
      3      -3.6239      1.00000
      4      -0.8009      1.00000
      5       0.5045      1.00000
      6       1.9377      1.00000
      7       2.7141      0.47370
      8       3.9527     -0.00000
      9       6.0642     -0.00000
     10       6.6519     -0.00000
     11       7.6145     -0.00000
     12       8.3186      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0163      1.00000
      2      -5.6058      1.00000
      3      -3.6239      1.00000
      4      -0.8009      1.00000
      5       0.5045      1.00000
      6       1.9377      1.00000
      7       2.7141      0.47370
      8       3.9527     -0.00000
      9       6.0642     -0.00000
     10       6.6519     -0.00000
     11       7.6145     -0.00000
     12       8.3186      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0163      1.00000
      2      -5.6058      1.00000
      3      -3.6239      1.00000
      4      -0.8009      1.00000
      5       0.5045      1.00000
      6       1.9377      1.00000
      7       2.7141      0.47369
      8       3.9527     -0.00000
      9       6.0642     -0.00000
     10       6.6519     -0.00000
     11       7.6145     -0.00000
     12       8.3186      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0163      1.00000
      2      -5.6058      1.00000
      3      -3.6239      1.00000
      4      -0.8009      1.00000
      5       0.5045      1.00000
      6       1.9377      1.00000
      7       2.7141      0.47370
      8       3.9527     -0.00000
      9       6.0642     -0.00000
     10       6.6519     -0.00000
     11       7.6145     -0.00000
     12       8.3186      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9217      1.00000
      2      -3.5119      1.00000
      3      -2.4195      1.00000
      4      -1.6657      1.00000
      5      -0.9132      1.00000
      6       0.9851      1.00000
      7       1.7454      1.00000
      8       3.9494     -0.00000
      9       4.5227     -0.00000
     10       6.7186     -0.00000
     11       7.1621     -0.00000
     12       8.0701     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9217      1.00000
      2      -3.5119      1.00000
      3      -2.4195      1.00000
      4      -1.6657      1.00000
      5      -0.9132      1.00000
      6       0.9851      1.00000
      7       1.7454      1.00000
      8       3.9494     -0.00000
      9       4.5227     -0.00000
     10       6.7186     -0.00000
     11       7.1621     -0.00000
     12       8.0701     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9217      1.00000
      2      -3.5119      1.00000
      3      -2.4195      1.00000
      4      -1.6657      1.00000
      5      -0.9132      1.00000
      6       0.9851      1.00000
      7       1.7454      1.00000
      8       3.9494     -0.00000
      9       4.5227     -0.00000
     10       6.7186     -0.00000
     11       7.1621     -0.00000
     12       8.0701     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9217      1.00000
      2      -3.5119      1.00000
      3      -2.4195      1.00000
      4      -1.6657      1.00000
      5      -0.9132      1.00000
      6       0.9851      1.00000
      7       1.7454      1.00000
      8       3.9494     -0.00000
      9       4.5227     -0.00000
     10       6.7186     -0.00000
     11       7.1621     -0.00000
     12       8.0701     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9217      1.00000
      2      -3.5119      1.00000
      3      -2.4195      1.00000
      4      -1.6657      1.00000
      5      -0.9132      1.00000
      6       0.9851      1.00000
      7       1.7454      1.00000
      8       3.9494     -0.00000
      9       4.5227     -0.00000
     10       6.7186     -0.00000
     11       7.1621     -0.00000
     12       8.0701     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9217      1.00000
      2      -3.5119      1.00000
      3      -2.4195      1.00000
      4      -1.6657      1.00000
      5      -0.9132      1.00000
      6       0.9851      1.00000
      7       1.7454      1.00000
      8       3.9494     -0.00000
      9       4.5227     -0.00000
     10       6.7186     -0.00000
     11       7.1621     -0.00000
     12       8.0701     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8962      1.00000
      2      -7.4947      1.00000
      3      -5.5127      1.00000
      4      -2.6028      1.00000
      5       0.5886      1.00000
      6       4.2790     -0.00000
      7       5.7098     -0.00000
      8       6.1654     -0.00000
      9       6.8387     -0.00000
     10       7.1935     -0.00000
     11       7.3282     -0.00000
     12       8.7127      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8962      1.00000
      2      -7.4947      1.00000
      3      -5.5127      1.00000
      4      -2.6028      1.00000
      5       0.5886      1.00000
      6       4.2790     -0.00000
      7       5.7098     -0.00000
      8       6.1654     -0.00000
      9       6.8387     -0.00000
     10       7.1935     -0.00000
     11       7.3282     -0.00000
     12       8.7127      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8962      1.00000
      2      -7.4947      1.00000
      3      -5.5127      1.00000
      4      -2.6028      1.00000
      5       0.5886      1.00000
      6       4.2790     -0.00000
      7       5.7098     -0.00000
      8       6.1654     -0.00000
      9       6.8387     -0.00000
     10       7.1935     -0.00000
     11       7.3282     -0.00000
     12       8.7127      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4348      1.00000
      2      -6.0256      1.00000
      3      -4.0412      1.00000
      4      -1.1518      1.00000
      5       1.7928      1.00000
      6       2.7549      0.30802
      7       4.0412     -0.00000
      8       4.7912     -0.00000
      9       5.6863     -0.00000
     10       5.9756     -0.00000
     11       6.6578     -0.00000
     12       7.7836     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4348      1.00000
      2      -6.0256      1.00000
      3      -4.0412      1.00000
      4      -1.1518      1.00000
      5       1.7928      1.00000
      6       2.7549      0.30802
      7       4.0412     -0.00000
      8       4.7912     -0.00000
      9       5.6863     -0.00000
     10       5.9756     -0.00000
     11       6.6578     -0.00000
     12       7.7836     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4348      1.00000
      2      -6.0256      1.00000
      3      -4.0412      1.00000
      4      -1.1518      1.00000
      5       1.7928      1.00000
      6       2.7549      0.30802
      7       4.0412     -0.00000
      8       4.7912     -0.00000
      9       5.6863     -0.00000
     10       5.9756     -0.00000
     11       6.6578     -0.00000
     12       7.7836     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4348      1.00000
      2      -6.0256      1.00000
      3      -4.0412      1.00000
      4      -1.1518      1.00000
      5       1.7928      1.00000
      6       2.7549      0.30802
      7       4.0412     -0.00000
      8       4.7912     -0.00000
      9       5.6863     -0.00000
     10       5.9756     -0.00000
     11       6.6578     -0.00000
     12       7.7836     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4348      1.00000
      2      -6.0256      1.00000
      3      -4.0412      1.00000
      4      -1.1518      1.00000
      5       1.7928      1.00000
      6       2.7549      0.30802
      7       4.0412     -0.00000
      8       4.7912     -0.00000
      9       5.6863     -0.00000
     10       5.9756     -0.00000
     11       6.6578     -0.00000
     12       7.7836     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4348      1.00000
      2      -6.0256      1.00000
      3      -4.0412      1.00000
      4      -1.1518      1.00000
      5       1.7928      1.00000
      6       2.7549      0.30802
      7       4.0412     -0.00000
      8       4.7912     -0.00000
      9       5.6863     -0.00000
     10       5.9756     -0.00000
     11       6.6578     -0.00000
     12       7.7836     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5507      1.00000
      2      -4.1362      1.00000
      3      -2.1761      1.00000
      4      -0.6063      1.00000
      5       0.4163      1.00000
      6       1.3481      1.00000
      7       2.9308     -0.03332
      8       3.7662     -0.00000
      9       4.4617     -0.00000
     10       5.4403     -0.00000
     11       6.2197     -0.00000
     12       7.6428     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5507      1.00000
      2      -4.1362      1.00000
      3      -2.1761      1.00000
      4      -0.6063      1.00000
      5       0.4163      1.00000
      6       1.3481      1.00000
      7       2.9308     -0.03332
      8       3.7662     -0.00000
      9       4.4617     -0.00000
     10       5.4403     -0.00000
     11       6.2197     -0.00000
     12       7.6428     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5507      1.00000
      2      -4.1362      1.00000
      3      -2.1761      1.00000
      4      -0.6063      1.00000
      5       0.4163      1.00000
      6       1.3481      1.00000
      7       2.9308     -0.03332
      8       3.7662     -0.00000
      9       4.4617     -0.00000
     10       5.4403     -0.00000
     11       6.2197     -0.00000
     12       7.6430     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5507      1.00000
      2      -4.1362      1.00000
      3      -2.1761      1.00000
      4      -0.6063      1.00000
      5       0.4163      1.00000
      6       1.3481      1.00000
      7       2.9308     -0.03332
      8       3.7662     -0.00000
      9       4.4617     -0.00000
     10       5.4403     -0.00000
     11       6.2197     -0.00000
     12       7.6430     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5507      1.00000
      2      -4.1362      1.00000
      3      -2.1761      1.00000
      4      -0.6063      1.00000
      5       0.4163      1.00000
      6       1.3481      1.00000
      7       2.9308     -0.03332
      8       3.7662     -0.00000
      9       4.4617     -0.00000
     10       5.4403     -0.00000
     11       6.2197     -0.00000
     12       7.6431     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5507      1.00000
      2      -4.1362      1.00000
      3      -2.1761      1.00000
      4      -0.6063      1.00000
      5       0.4163      1.00000
      6       1.3481      1.00000
      7       2.9308     -0.03332
      8       3.7662     -0.00000
      9       4.4617     -0.00000
     10       5.4403     -0.00000
     11       6.2197     -0.00000
     12       7.6429     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2684      1.00000
      2      -3.2273      1.00000
      3      -1.8883      1.00000
      4      -1.8468      1.00000
      5      -0.2249      1.00000
      6       0.6599      1.00000
      7       2.9116     -0.02700
      8       3.1503     -0.00383
      9       4.3038     -0.00000
     10       5.6285     -0.00000
     11       5.9970     -0.00000
     12       6.4706     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2684      1.00000
      2      -3.2273      1.00000
      3      -1.8883      1.00000
      4      -1.8468      1.00000
      5      -0.2249      1.00000
      6       0.6599      1.00000
      7       2.9116     -0.02700
      8       3.1503     -0.00383
      9       4.3038     -0.00000
     10       5.6285     -0.00000
     11       5.9970     -0.00000
     12       6.4706     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2684      1.00000
      2      -3.2273      1.00000
      3      -1.8883      1.00000
      4      -1.8468      1.00000
      5      -0.2249      1.00000
      6       0.6599      1.00000
      7       2.9116     -0.02700
      8       3.1503     -0.00383
      9       4.3038     -0.00000
     10       5.6285     -0.00000
     11       5.9970     -0.00000
     12       6.4706     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7605      1.00000
      2      -4.3454      1.00000
      3      -2.3744      1.00000
      4       0.3502      1.00000
      5       1.5548      1.00000
      6       1.8475      1.00000
      7       3.0095     -0.02732
      8       3.2988     -0.00012
      9       4.0394     -0.00000
     10       4.7948     -0.00000
     11       5.6267     -0.00000
     12       7.3405     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7605      1.00000
      2      -4.3454      1.00000
      3      -2.3744      1.00000
      4       0.3502      1.00000
      5       1.5548      1.00000
      6       1.8475      1.00000
      7       3.0095     -0.02732
      8       3.2988     -0.00012
      9       4.0394     -0.00000
     10       4.7948     -0.00000
     11       5.6267     -0.00000
     12       7.3405     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7605      1.00000
      2      -4.3454      1.00000
      3      -2.3744      1.00000
      4       0.3502      1.00000
      5       1.5548      1.00000
      6       1.8475      1.00000
      7       3.0096     -0.02732
      8       3.2988     -0.00012
      9       4.0394     -0.00000
     10       4.7948     -0.00000
     11       5.6267     -0.00000
     12       7.3405     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6656      1.00000
      2      -2.2606      1.00000
      3      -1.1750      1.00000
      4      -0.4598      1.00000
      5       0.3066      1.00000
      6       1.2171      1.00000
      7       2.1266      1.00016
      8       2.2967      1.00662
      9       3.5555     -0.00000
     10       4.8105     -0.00000
     11       5.5050     -0.00000
     12       5.7768     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6656      1.00000
      2      -2.2606      1.00000
      3      -1.1750      1.00000
      4      -0.4598      1.00000
      5       0.3066      1.00000
      6       1.2171      1.00000
      7       2.1266      1.00016
      8       2.2967      1.00662
      9       3.5555     -0.00000
     10       4.8105     -0.00000
     11       5.5050     -0.00000
     12       5.7768     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6656      1.00000
      2      -2.2606      1.00000
      3      -1.1750      1.00000
      4      -0.4598      1.00000
      5       0.3066      1.00000
      6       1.2171      1.00000
      7       2.1266      1.00016
      8       2.2967      1.00662
      9       3.5555     -0.00000
     10       4.8105     -0.00000
     11       5.5050     -0.00000
     12       5.7768     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6656      1.00000
      2      -2.2606      1.00000
      3      -1.1750      1.00000
      4      -0.4598      1.00000
      5       0.3066      1.00000
      6       1.2171      1.00000
      7       2.1266      1.00016
      8       2.2967      1.00662
      9       3.5555     -0.00000
     10       4.8105     -0.00000
     11       5.5050     -0.00000
     12       5.7768     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6656      1.00000
      2      -2.2606      1.00000
      3      -1.1750      1.00000
      4      -0.4598      1.00000
      5       0.3066      1.00000
      6       1.2171      1.00000
      7       2.1266      1.00016
      8       2.2967      1.00662
      9       3.5555     -0.00000
     10       4.8105     -0.00000
     11       5.5050     -0.00000
     12       5.7768     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6656      1.00000
      2      -2.2606      1.00000
      3      -1.1750      1.00000
      4      -0.4598      1.00000
      5       0.3066      1.00000
      6       1.2171      1.00000
      7       2.1266      1.00016
      8       2.2967      1.00662
      9       3.5555     -0.00000
     10       4.8105     -0.00000
     11       5.5050     -0.00000
     12       5.7768     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4282      1.00000
      2      -1.3522      1.00000
      3      -1.3520      1.00000
      4      -0.0696      1.00000
      5      -0.0651      1.00000
      6      -0.0238      1.00000
      7       1.6607      1.00000
      8       1.6615      1.00000
      9       3.1416     -0.00445
     10       4.9320     -0.00000
     11       5.3186     -0.00000
     12       5.3219     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.085  13.802  -0.000  -0.002   0.000  -0.000  -0.007   0.000
 13.802  23.556  -0.000  -0.004   0.000  -0.000  -0.011   0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000  -0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.011  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.085  13.802  -0.000  -0.002   0.000  -0.000  -0.007   0.000
 13.802  23.556  -0.000  -0.004   0.000  -0.000  -0.011   0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000  -0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.011  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
116.108 -62.015   0.000  -0.189  -0.000  -0.000  -0.007   0.000
-62.015  33.123  -0.000   0.092   0.000   0.000   0.005  -0.000
  0.000  -0.000   2.110   0.000  -0.000  -0.327  -0.000   0.000
 -0.189   0.092   0.000   1.660  -0.000  -0.000  -0.255   0.000
 -0.000   0.000  -0.000  -0.000   2.110   0.000   0.000  -0.327
 -0.000   0.000  -0.327  -0.000   0.000   0.051   0.000  -0.000
 -0.007   0.005  -0.000  -0.255   0.000   0.000   0.039  -0.000
  0.000  -0.000   0.000   0.000  -0.327  -0.000  -0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0014: real time      0.0015
    FORHF :  cpu time    263.7527: real time    265.6254
    FORNL :  cpu time      0.3727: real time      0.3776
    FORCOR:  cpu time      1.8780: real time      1.8887
    OFIELD:  cpu time      0.0005: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.208E-06 0.866E-06 0.157E+03   0.497E-13 0.301E-13 -.156E+03   -.875E-06 -.581E-06 -.109E+01
   0.376E-05 -.377E-05 0.536E+02   -.151E-12 -.894E-13 -.534E+02   -.361E-05 0.334E-05 -.223E+00
   -.448E-06 0.127E-06 -.535E+02   0.149E-12 0.898E-13 0.533E+02   -.266E-06 0.120E-06 0.180E+00
   0.136E-05 0.129E-05 -.157E+03   -.471E-13 -.257E-13 0.156E+03   -.161E-05 -.152E-05 0.112E+01
 -----------------------------------------------------------------------------------------------
   0.411E-05 -.213E-05 0.542E-02   0.721E-15 0.484E-14 0.000E+00   -.636E-05 0.135E-05 -.120E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000      0.000001      0.029824
      1.42873      0.82488      2.34759         0.000000     -0.000001     -0.010585
      2.85746      1.64976      4.62255        -0.000000      0.000000     -0.008462
      0.00000      0.00000      6.96587         0.000000     -0.000000     -0.010778
 -----------------------------------------------------------------------------------
    total drift:                               -0.000003     -0.000001     -0.006918


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.94508351 eV

  energy  without entropy=      -10.94135539  energy(sigma->0) =      -10.94384080
 
 d Force =-0.6080318E-05[-0.104E-04,-0.181E-05]  d Energy = 0.1284279E-05-0.736E-05
 d Force =-0.1440208E-01[-0.144E-01,-0.144E-01]  d Ewald  =-0.1440208E-01-0.105E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.8667: real time      1.8777


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.145E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.6948
 eigenvalue spectrum of G is  0.6948


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0055: real time      0.0535
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0495: real time      0.0498
    POTLOK:  cpu time      1.8674: real time      1.8793
    EDDIAG:  cpu time    321.2261: real time    323.8858
    CHARGE:  cpu time      0.2009: real time      0.2027
 writing wavefunctions
     LOOP+:  cpu time   1558.3920: real time   1571.6179


--------------------------------------- Iteration     21(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6461: real time      0.6516
    SETDIJ:  cpu time      1.2257: real time      1.2314
    TRIAL :  cpu time    320.8664: real time    323.5387
    CORREC:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.2012: real time      0.2030
    --------------------------------------------
      LOOP:  cpu time    322.9498: real time    325.6358

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1299704E-05  (-0.3348528E-04)
 number of electron      12.0000000 magnetization      -0.0000018
 augmentation part       -0.0008898 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       285.95174135
  -Hartree energ DENC   =      -517.55843032
  -exchange      EXHF   =        26.55665865
  -V(xc)+E(xc)   XCENC  =       -66.87020534
  PAW double counting   =     81263.74786805   -81182.98545370
  entropy T*S    EENTRO =        -0.00371149
  eigenvalues    EBANDS =       -34.69298126
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94507794 eV

  energy without entropy =      -10.94136646  energy(sigma->0) =      -10.94384078
  exchange ACFDT corr.  =        -0.00484646  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6490
    SETDIJ:  cpu time      1.2251: real time      1.2308
    TRIAL :  cpu time    321.0529: real time    323.7062
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2012: real time      0.2030
    --------------------------------------------
      LOOP:  cpu time    323.1264: real time    325.7927

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2003742E-04  (-0.6975401E-05)
 number of electron      12.0000000 magnetization      -0.0000018
 augmentation part       -0.0008881 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       285.95174135
  -Hartree energ DENC   =      -517.45113137
  -exchange      EXHF   =        26.55612428
  -V(xc)+E(xc)   XCENC  =       -66.87038490
  PAW double counting   =     81263.31664446   -81182.55421022
  entropy T*S    EENTRO =        -0.00371297
  eigenvalues    EBANDS =       -34.79960325
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94509798 eV

  energy without entropy =      -10.94138501  energy(sigma->0) =      -10.94386033
  exchange ACFDT corr.  =        -0.00491637  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6430: real time      0.6488
    SETDIJ:  cpu time      1.2258: real time      1.2311
    TRIAL :  cpu time    320.8902: real time    323.5235
    CORREC:  cpu time      0.0031: real time      0.0031
    EDDIAG:  cpu time    321.1513: real time    323.8552
    CHARGE:  cpu time      0.2010: real time      0.2028
    --------------------------------------------
      LOOP:  cpu time    644.1152: real time    649.4653

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1360197E-05  (-0.5487910E-05)
 number of electron      12.0000000 magnetization      -0.0000017
 augmentation part       -0.0008877 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       285.95174135
  -Hartree energ DENC   =      -517.38542178
  -exchange      EXHF   =        26.55586134
  -V(xc)+E(xc)   XCENC  =       -66.87049845
  PAW double counting   =     81263.55683564   -81182.79438539
  entropy T*S    EENTRO =        -0.00371215
  eigenvalues    EBANDS =       -34.86489076
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94509934 eV

  energy without entropy =      -10.94138719  energy(sigma->0) =      -10.94386196
  exchange ACFDT corr.  =        -0.00483985  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9376


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4461       2 -70.3563       3 -70.3553       4 -70.4447
 
 
 
 E-fermi :   2.7073     XC(G=0):  -4.7706     alpha+bet : -8.1680

 Fermi energy:         2.7072549352

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4039      1.00000
      2     -10.0101      1.00000
      3      -8.0390      1.00000
      4      -5.1611      1.00000
      5      -1.8907      1.00000
      6       2.1586      1.00037
      7       4.5305     -0.00000
      8       6.5319     -0.00000
      9       6.7329     -0.00000
     10      10.8493      0.00000
     11      10.8815      0.00000
     12      15.4876      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1959      1.00000
      2      -9.8012      1.00000
      3      -7.8289      1.00000
      4      -4.9467      1.00000
      5      -1.6812      1.00000
      6       2.3634      1.01791
      7       4.7077     -0.00000
      8       6.7046     -0.00000
      9       6.9016     -0.00000
     10      10.9812      0.00000
     11      11.0114      0.00000
     12      12.5847      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1959      1.00000
      2      -9.8012      1.00000
      3      -7.8289      1.00000
      4      -4.9467      1.00000
      5      -1.6812      1.00000
      6       2.3634      1.01791
      7       4.7077     -0.00000
      8       6.7046     -0.00000
      9       6.9016     -0.00000
     10      10.9812      0.00000
     11      11.0114      0.00000
     12      12.5847      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1959      1.00000
      2      -9.8012      1.00000
      3      -7.8289      1.00000
      4      -4.9467      1.00000
      5      -1.6812      1.00000
      6       2.3634      1.01791
      7       4.7077     -0.00000
      8       6.7046     -0.00000
      9       6.9016     -0.00000
     10      10.9812      0.00000
     11      11.0114      0.00000
     12      12.5847      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5716      1.00000
      2      -9.1743      1.00000
      3      -7.1985      1.00000
      4      -4.3051      1.00000
      5      -1.0550      1.00000
      6       2.9529     -0.03545
      7       5.2278     -0.00000
      8       7.1903     -0.00000
      9       7.3713     -0.00000
     10       9.0754      0.00000
     11      10.0701      0.00000
     12      11.4506      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5716      1.00000
      2      -9.1743      1.00000
      3      -7.1985      1.00000
      4      -4.3051      1.00000
      5      -1.0550      1.00000
      6       2.9529     -0.03545
      7       5.2278     -0.00000
      8       7.1903     -0.00000
      9       7.3713     -0.00000
     10       9.0754      0.00000
     11      10.0701      0.00000
     12      11.4504      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5716      1.00000
      2      -9.1743      1.00000
      3      -7.1985      1.00000
      4      -4.3051      1.00000
      5      -1.0550      1.00000
      6       2.9529     -0.03545
      7       5.2278     -0.00000
      8       7.1903     -0.00000
      9       7.3713     -0.00000
     10       9.0754      0.00000
     11      10.0701      0.00000
     12      11.4504      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5305      1.00000
      2      -8.1282      1.00000
      3      -6.1471      1.00000
      4      -3.2406      1.00000
      5      -0.0244      1.00000
      6       3.7983     -0.00000
      7       5.3707     -0.00000
      8       6.2484     -0.00000
      9       6.7441     -0.00000
     10       8.1008     -0.00000
     11       8.2414      0.00000
     12       8.6226      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5305      1.00000
      2      -8.1282      1.00000
      3      -6.1471      1.00000
      4      -3.2406      1.00000
      5      -0.0244      1.00000
      6       3.7983     -0.00000
      7       5.3707     -0.00000
      8       6.2484     -0.00000
      9       6.7441     -0.00000
     10       8.1008     -0.00000
     11       8.2414      0.00000
     12       8.6226      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5305      1.00000
      2      -8.1282      1.00000
      3      -6.1471      1.00000
      4      -3.2406      1.00000
      5      -0.0244      1.00000
      6       3.7983     -0.00000
      7       5.3707     -0.00000
      8       6.2484     -0.00000
      9       6.7441     -0.00000
     10       8.1008     -0.00000
     11       8.2414      0.00000
     12       8.6226      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0705      1.00000
      2      -6.6607      1.00000
      3      -4.6748      1.00000
      4      -1.7762      1.00000
      5       1.2055      1.00000
      6       2.1602      1.00044
      7       3.4661     -0.00000
      8       5.2348     -0.00000
      9       5.4338     -0.00000
     10       7.3884     -0.00000
     11       7.9069     -0.00000
     12       9.5355      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0705      1.00000
      2      -6.6607      1.00000
      3      -4.6748      1.00000
      4      -1.7762      1.00000
      5       1.2055      1.00000
      6       2.1602      1.00044
      7       3.4661     -0.00000
      8       5.2348     -0.00000
      9       5.4338     -0.00000
     10       7.3884     -0.00000
     11       7.9069     -0.00000
     12       9.6275      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0705      1.00000
      2      -6.6607      1.00000
      3      -4.6748      1.00000
      4      -1.7762      1.00000
      5       1.2055      1.00000
      6       2.1602      1.00044
      7       3.4661     -0.00000
      8       5.2348     -0.00000
      9       5.4338     -0.00000
     10       7.3884     -0.00000
     11       7.9069     -0.00000
     12      10.2366      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1880      1.00000
      2      -4.7715      1.00000
      3      -2.8025      1.00000
      4      -1.2308      1.00000
      5      -0.1873      1.00000
      6       0.7478      1.00000
      7       2.3797      1.02190
      8       3.3934     -0.00001
      9       5.1192     -0.00000
     10       6.9411     -0.00000
     11       7.8981     -0.00000
     12       9.6737      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1880      1.00000
      2      -4.7715      1.00000
      3      -2.8025      1.00000
      4      -1.2308      1.00000
      5      -0.1873      1.00000
      6       0.7478      1.00000
      7       2.3797      1.02190
      8       3.3934     -0.00001
      9       5.1192     -0.00000
     10       6.9411     -0.00000
     11       7.8980     -0.00000
     12       9.2520      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1880      1.00000
      2      -4.7715      1.00000
      3      -2.8025      1.00000
      4      -1.2308      1.00000
      5      -0.1873      1.00000
      6       0.7478      1.00000
      7       2.3797      1.02190
      8       3.3934     -0.00001
      9       5.1192     -0.00000
     10       6.9411     -0.00000
     11       7.8980     -0.00000
     12       8.9964      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9021      1.00000
      2      -3.8666      1.00000
      3      -2.5267      1.00000
      4      -2.4650      1.00000
      5      -0.8276      1.00000
      6       0.0360      1.00000
      7       2.4205      1.03075
      8       2.7936      0.15977
      9       5.2749     -0.00000
     10       5.7262     -0.00000
     11       8.5440      0.00000
     12       9.0727      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9021      1.00000
      2      -3.8666      1.00000
      3      -2.5267      1.00000
      4      -2.4650      1.00000
      5      -0.8276      1.00000
      6       0.0360      1.00000
      7       2.4205      1.03075
      8       2.7936      0.15977
      9       5.2749     -0.00000
     10       5.7262     -0.00000
     11       8.5440      0.00000
     12       9.0817      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9021      1.00000
      2      -3.8666      1.00000
      3      -2.5267      1.00000
      4      -2.4650      1.00000
      5      -0.8276      1.00000
      6       0.0360      1.00000
      7       2.4205      1.03075
      8       2.7936      0.15977
      9       5.2749     -0.00000
     10       5.7262     -0.00000
     11       8.5440      0.00000
     12       9.0699      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7797      1.00000
      2      -9.3833      1.00000
      3      -7.4087      1.00000
      4      -4.5187      1.00000
      5      -1.2633      1.00000
      6       2.7608      0.27862
      7       5.0574     -0.00000
      8       7.0422     -0.00000
      9       7.2268     -0.00000
     10      10.7068      0.00000
     11      10.7824      0.00000
     12      11.4115      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7797      1.00000
      2      -9.3833      1.00000
      3      -7.4087      1.00000
      4      -4.5187      1.00000
      5      -1.2633      1.00000
      6       2.7608      0.27862
      7       5.0574     -0.00000
      8       7.0422     -0.00000
      9       7.2268     -0.00000
     10      10.7068      0.00000
     11      10.7824      0.00000
     12      11.4134      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7797      1.00000
      2      -9.3833      1.00000
      3      -7.4087      1.00000
      4      -4.5187      1.00000
      5      -1.2633      1.00000
      6       2.7608      0.27862
      7       5.0574     -0.00000
      8       7.0422     -0.00000
      9       7.2268     -0.00000
     10      10.7068      0.00000
     11      10.7824      0.00000
     12      11.4115      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9471      1.00000
      2      -8.5468      1.00000
      3      -6.5678      1.00000
      4      -3.6654      1.00000
      5      -0.4333      1.00000
      6       3.5054     -0.00000
      7       5.7106     -0.00000
      8       7.1375     -0.00000
      9       7.7411     -0.00000
     10       8.1586     -0.00000
     11       8.5435      0.00000
     12       9.5371      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9471      1.00000
      2      -8.5468      1.00000
      3      -6.5678      1.00000
      4      -3.6654      1.00000
      5      -0.4333      1.00000
      6       3.5054     -0.00000
      7       5.7106     -0.00000
      8       7.1375     -0.00000
      9       7.7411     -0.00000
     10       8.1586     -0.00000
     11       8.5435      0.00000
     12       9.5371      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9471      1.00000
      2      -8.5468      1.00000
      3      -6.5678      1.00000
      4      -3.6654      1.00000
      5      -0.4333      1.00000
      6       3.5054     -0.00000
      7       5.7106     -0.00000
      8       7.1375     -0.00000
      9       7.7411     -0.00000
     10       8.1586     -0.00000
     11       8.5435      0.00000
     12       9.5370      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9471      1.00000
      2      -8.5468      1.00000
      3      -6.5678      1.00000
      4      -3.6654      1.00000
      5      -0.4333      1.00000
      6       3.5054     -0.00000
      7       5.7106     -0.00000
      8       7.1375     -0.00000
      9       7.7411     -0.00000
     10       8.1586     -0.00000
     11       8.5435      0.00000
     12       9.5371      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9471      1.00000
      2      -8.5468      1.00000
      3      -6.5678      1.00000
      4      -3.6654      1.00000
      5      -0.4333      1.00000
      6       3.5054     -0.00000
      7       5.7106     -0.00000
      8       7.1375     -0.00000
      9       7.7411     -0.00000
     10       8.1586     -0.00000
     11       8.5435      0.00000
     12       9.5371      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9471      1.00000
      2      -8.5468      1.00000
      3      -6.5678      1.00000
      4      -3.6654      1.00000
      5      -0.4333      1.00000
      6       3.5054     -0.00000
      7       5.7106     -0.00000
      8       7.1375     -0.00000
      9       7.7411     -0.00000
     10       8.1586     -0.00000
     11       8.5435      0.00000
     12       9.5373      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6967      1.00000
      2      -7.2900      1.00000
      3      -5.3054      1.00000
      4      -2.3961      1.00000
      5       0.7737      1.00000
      6       3.6198     -0.00000
      7       4.7530     -0.00000
      8       5.3591     -0.00000
      9       6.7212     -0.00000
     10       7.0869     -0.00000
     11       8.1885      0.00000
     12       8.9352      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6967      1.00000
      2      -7.2900      1.00000
      3      -5.3054      1.00000
      4      -2.3961      1.00000
      5       0.7737      1.00000
      6       3.6198     -0.00000
      7       4.7530     -0.00000
      8       5.3591     -0.00000
      9       6.7212     -0.00000
     10       7.0869     -0.00000
     11       8.1885      0.00000
     12       8.9352      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6967      1.00000
      2      -7.2900      1.00000
      3      -5.3054      1.00000
      4      -2.3961      1.00000
      5       0.7737      1.00000
      6       3.6198     -0.00000
      7       4.7530     -0.00000
      8       5.3591     -0.00000
      9       6.7212     -0.00000
     10       7.0869     -0.00000
     11       8.1885      0.00000
     12       8.9352      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6967      1.00000
      2      -7.2900      1.00000
      3      -5.3054      1.00000
      4      -2.3961      1.00000
      5       0.7737      1.00000
      6       3.6198     -0.00000
      7       4.7530     -0.00000
      8       5.3591     -0.00000
      9       6.7212     -0.00000
     10       7.0869     -0.00000
     11       8.1885      0.00000
     12       8.9352      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6967      1.00000
      2      -7.2900      1.00000
      3      -5.3054      1.00000
      4      -2.3961      1.00000
      5       0.7737      1.00000
      6       3.6198     -0.00000
      7       4.7530     -0.00000
      8       5.3591     -0.00000
      9       6.7212     -0.00000
     10       7.0869     -0.00000
     11       8.1885      0.00000
     12       8.9352      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6967      1.00000
      2      -7.2900      1.00000
      3      -5.3054      1.00000
      4      -2.3961      1.00000
      5       0.7737      1.00000
      6       3.6198     -0.00000
      7       4.7530     -0.00000
      8       5.3591     -0.00000
      9       6.7212     -0.00000
     10       7.0869     -0.00000
     11       8.1885      0.00000
     12       8.9352      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0255      1.00000
      2      -5.6108      1.00000
      3      -3.6271      1.00000
      4      -0.8041      1.00000
      5       0.4960      1.00000
      6       1.9334      1.00000
      7       2.7112      0.47409
      8       3.9494     -0.00000
      9       6.0621     -0.00000
     10       6.6492     -0.00000
     11       7.6086     -0.00000
     12       8.3256      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0255      1.00000
      2      -5.6108      1.00000
      3      -3.6271      1.00000
      4      -0.8041      1.00000
      5       0.4960      1.00000
      6       1.9334      1.00000
      7       2.7112      0.47408
      8       3.9494     -0.00000
      9       6.0621     -0.00000
     10       6.6492     -0.00000
     11       7.6086     -0.00000
     12       8.3256      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0255      1.00000
      2      -5.6108      1.00000
      3      -3.6271      1.00000
      4      -0.8041      1.00000
      5       0.4960      1.00000
      6       1.9334      1.00000
      7       2.7112      0.47409
      8       3.9494     -0.00000
      9       6.0621     -0.00000
     10       6.6492     -0.00000
     11       7.6086     -0.00000
     12       8.3256      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0255      1.00000
      2      -5.6108      1.00000
      3      -3.6271      1.00000
      4      -0.8041      1.00000
      5       0.4960      1.00000
      6       1.9334      1.00000
      7       2.7112      0.47409
      8       3.9494     -0.00000
      9       6.0621     -0.00000
     10       6.6492     -0.00000
     11       7.6086     -0.00000
     12       8.3256      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0255      1.00000
      2      -5.6108      1.00000
      3      -3.6271      1.00000
      4      -0.8041      1.00000
      5       0.4960      1.00000
      6       1.9334      1.00000
      7       2.7112      0.47409
      8       3.9494     -0.00000
      9       6.0621     -0.00000
     10       6.6492     -0.00000
     11       7.6086     -0.00000
     12       8.3256      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0255      1.00000
      2      -5.6108      1.00000
      3      -3.6271      1.00000
      4      -0.8041      1.00000
      5       0.4960      1.00000
      6       1.9334      1.00000
      7       2.7112      0.47408
      8       3.9494     -0.00000
      9       6.0621     -0.00000
     10       6.6492     -0.00000
     11       7.6086     -0.00000
     12       8.3256      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9309      1.00000
      2      -3.5170      1.00000
      3      -2.4288      1.00000
      4      -1.6694      1.00000
      5      -0.9175      1.00000
      6       0.9825      1.00000
      7       1.7427      1.00000
      8       3.9467     -0.00000
      9       4.5198     -0.00000
     10       6.7147     -0.00000
     11       7.1562     -0.00000
     12       8.0685     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9309      1.00000
      2      -3.5170      1.00000
      3      -2.4288      1.00000
      4      -1.6694      1.00000
      5      -0.9175      1.00000
      6       0.9825      1.00000
      7       1.7427      1.00000
      8       3.9467     -0.00000
      9       4.5198     -0.00000
     10       6.7147     -0.00000
     11       7.1562     -0.00000
     12       8.0685     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9309      1.00000
      2      -3.5170      1.00000
      3      -2.4288      1.00000
      4      -1.6694      1.00000
      5      -0.9175      1.00000
      6       0.9825      1.00000
      7       1.7427      1.00000
      8       3.9467     -0.00000
      9       4.5198     -0.00000
     10       6.7147     -0.00000
     11       7.1562     -0.00000
     12       8.0685     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9309      1.00000
      2      -3.5170      1.00000
      3      -2.4288      1.00000
      4      -1.6694      1.00000
      5      -0.9175      1.00000
      6       0.9825      1.00000
      7       1.7427      1.00000
      8       3.9467     -0.00000
      9       4.5198     -0.00000
     10       6.7147     -0.00000
     11       7.1562     -0.00000
     12       8.0685     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9309      1.00000
      2      -3.5170      1.00000
      3      -2.4288      1.00000
      4      -1.6694      1.00000
      5      -0.9175      1.00000
      6       0.9825      1.00000
      7       1.7427      1.00000
      8       3.9467     -0.00000
      9       4.5198     -0.00000
     10       6.7147     -0.00000
     11       7.1562     -0.00000
     12       8.0685     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9309      1.00000
      2      -3.5170      1.00000
      3      -2.4288      1.00000
      4      -1.6694      1.00000
      5      -0.9175      1.00000
      6       0.9825      1.00000
      7       1.7427      1.00000
      8       3.9467     -0.00000
      9       4.5198     -0.00000
     10       6.7147     -0.00000
     11       7.1562     -0.00000
     12       8.0685     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9053      1.00000
      2      -7.4996      1.00000
      3      -5.5157      1.00000
      4      -2.6054      1.00000
      5       0.5858      1.00000
      6       4.2771     -0.00000
      7       5.7031     -0.00000
      8       6.1582     -0.00000
      9       6.8408     -0.00000
     10       7.1894     -0.00000
     11       7.3226     -0.00000
     12       8.7091      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.9053      1.00000
      2      -7.4996      1.00000
      3      -5.5157      1.00000
      4      -2.6054      1.00000
      5       0.5858      1.00000
      6       4.2771     -0.00000
      7       5.7031     -0.00000
      8       6.1582     -0.00000
      9       6.8408     -0.00000
     10       7.1894     -0.00000
     11       7.3226     -0.00000
     12       8.7091      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9053      1.00000
      2      -7.4996      1.00000
      3      -5.5157      1.00000
      4      -2.6054      1.00000
      5       0.5858      1.00000
      6       4.2771     -0.00000
      7       5.7031     -0.00000
      8       6.1582     -0.00000
      9       6.8408     -0.00000
     10       7.1894     -0.00000
     11       7.3226     -0.00000
     12       8.7091      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4440      1.00000
      2      -6.0306      1.00000
      3      -4.0443      1.00000
      4      -1.1545      1.00000
      5       1.7883      1.00000
      6       2.7478      0.30982
      7       4.0366     -0.00000
      8       4.7833     -0.00000
      9       5.6824     -0.00000
     10       5.9742     -0.00000
     11       6.6534     -0.00000
     12       7.7846     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4440      1.00000
      2      -6.0306      1.00000
      3      -4.0443      1.00000
      4      -1.1545      1.00000
      5       1.7883      1.00000
      6       2.7478      0.30982
      7       4.0366     -0.00000
      8       4.7833     -0.00000
      9       5.6824     -0.00000
     10       5.9742     -0.00000
     11       6.6534     -0.00000
     12       7.7846     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4440      1.00000
      2      -6.0306      1.00000
      3      -4.0443      1.00000
      4      -1.1545      1.00000
      5       1.7883      1.00000
      6       2.7478      0.30982
      7       4.0366     -0.00000
      8       4.7833     -0.00000
      9       5.6824     -0.00000
     10       5.9742     -0.00000
     11       6.6534     -0.00000
     12       7.7846     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4440      1.00000
      2      -6.0306      1.00000
      3      -4.0443      1.00000
      4      -1.1545      1.00000
      5       1.7883      1.00000
      6       2.7478      0.30982
      7       4.0366     -0.00000
      8       4.7833     -0.00000
      9       5.6824     -0.00000
     10       5.9742     -0.00000
     11       6.6534     -0.00000
     12       7.7846     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4440      1.00000
      2      -6.0306      1.00000
      3      -4.0443      1.00000
      4      -1.1545      1.00000
      5       1.7883      1.00000
      6       2.7478      0.30983
      7       4.0366     -0.00000
      8       4.7833     -0.00000
      9       5.6824     -0.00000
     10       5.9742     -0.00000
     11       6.6534     -0.00000
     12       7.7846     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4440      1.00000
      2      -6.0306      1.00000
      3      -4.0443      1.00000
      4      -1.1545      1.00000
      5       1.7883      1.00000
      6       2.7478      0.30982
      7       4.0366     -0.00000
      8       4.7833     -0.00000
      9       5.6824     -0.00000
     10       5.9742     -0.00000
     11       6.6534     -0.00000
     12       7.7846     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5599      1.00000
      2      -4.1413      1.00000
      3      -2.1793      1.00000
      4      -0.6154      1.00000
      5       0.4123      1.00000
      6       1.3446      1.00000
      7       2.9279     -0.03332
      8       3.7612     -0.00000
      9       4.4553     -0.00000
     10       5.4365     -0.00000
     11       6.2170     -0.00000
     12       7.6405     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5599      1.00000
      2      -4.1413      1.00000
      3      -2.1793      1.00000
      4      -0.6154      1.00000
      5       0.4123      1.00000
      6       1.3446      1.00000
      7       2.9279     -0.03332
      8       3.7612     -0.00000
      9       4.4553     -0.00000
     10       5.4365     -0.00000
     11       6.2170     -0.00000
     12       7.6405     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5599      1.00000
      2      -4.1413      1.00000
      3      -2.1793      1.00000
      4      -0.6154      1.00000
      5       0.4123      1.00000
      6       1.3446      1.00000
      7       2.9279     -0.03332
      8       3.7612     -0.00000
      9       4.4553     -0.00000
     10       5.4365     -0.00000
     11       6.2170     -0.00000
     12       7.6403     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5599      1.00000
      2      -4.1413      1.00000
      3      -2.1793      1.00000
      4      -0.6154      1.00000
      5       0.4123      1.00000
      6       1.3446      1.00000
      7       2.9279     -0.03332
      8       3.7612     -0.00000
      9       4.4553     -0.00000
     10       5.4365     -0.00000
     11       6.2170     -0.00000
     12       7.6403     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5599      1.00000
      2      -4.1413      1.00000
      3      -2.1793      1.00000
      4      -0.6154      1.00000
      5       0.4123      1.00000
      6       1.3446      1.00000
      7       2.9279     -0.03332
      8       3.7612     -0.00000
      9       4.4553     -0.00000
     10       5.4365     -0.00000
     11       6.2170     -0.00000
     12       7.6404     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5599      1.00000
      2      -4.1413      1.00000
      3      -2.1793      1.00000
      4      -0.6154      1.00000
      5       0.4123      1.00000
      6       1.3446      1.00000
      7       2.9279     -0.03332
      8       3.7612     -0.00000
      9       4.4553     -0.00000
     10       5.4365     -0.00000
     11       6.2170     -0.00000
     12       7.6402     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2777      1.00000
      2      -3.2364      1.00000
      3      -1.8944      1.00000
      4      -1.8510      1.00000
      5      -0.2281      1.00000
      6       0.6572      1.00000
      7       2.9098     -0.02712
      8       3.1449     -0.00381
      9       4.2967     -0.00000
     10       5.6251     -0.00000
     11       5.9952     -0.00000
     12       6.4670     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2777      1.00000
      2      -3.2364      1.00000
      3      -1.8944      1.00000
      4      -1.8510      1.00000
      5      -0.2281      1.00000
      6       0.6572      1.00000
      7       2.9098     -0.02712
      8       3.1449     -0.00381
      9       4.2967     -0.00000
     10       5.6251     -0.00000
     11       5.9952     -0.00000
     12       6.4670     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2777      1.00000
      2      -3.2364      1.00000
      3      -1.8944      1.00000
      4      -1.8510      1.00000
      5      -0.2281      1.00000
      6       0.6572      1.00000
      7       2.9098     -0.02712
      8       3.1449     -0.00381
      9       4.2967     -0.00000
     10       5.6251     -0.00000
     11       5.9952     -0.00000
     12       6.4670     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7697      1.00000
      2      -4.3504      1.00000
      3      -2.3776      1.00000
      4       0.3465      1.00000
      5       1.5457      1.00000
      6       1.8392      1.00000
      7       3.0060     -0.02750
      8       3.2936     -0.00012
      9       4.0365     -0.00000
     10       4.7917     -0.00000
     11       5.6239     -0.00000
     12       7.3394     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7697      1.00000
      2      -4.3504      1.00000
      3      -2.3776      1.00000
      4       0.3465      1.00000
      5       1.5457      1.00000
      6       1.8392      1.00000
      7       3.0060     -0.02750
      8       3.2936     -0.00012
      9       4.0365     -0.00000
     10       4.7917     -0.00000
     11       5.6239     -0.00000
     12       7.3394     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7697      1.00000
      2      -4.3504      1.00000
      3      -2.3776      1.00000
      4       0.3465      1.00000
      5       1.5457      1.00000
      6       1.8392      1.00000
      7       3.0060     -0.02750
      8       3.2936     -0.00012
      9       4.0365     -0.00000
     10       4.7917     -0.00000
     11       5.6239     -0.00000
     12       7.3394     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6748      1.00000
      2      -2.2658      1.00000
      3      -1.1843      1.00000
      4      -0.4637      1.00000
      5       0.3020      1.00000
      6       1.2079      1.00000
      7       2.1241      1.00016
      8       2.2925      1.00656
      9       3.5523     -0.00000
     10       4.8084     -0.00000
     11       5.5021     -0.00000
     12       5.7742     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6748      1.00000
      2      -2.2658      1.00000
      3      -1.1843      1.00000
      4      -0.4637      1.00000
      5       0.3020      1.00000
      6       1.2079      1.00000
      7       2.1241      1.00016
      8       2.2925      1.00656
      9       3.5523     -0.00000
     10       4.8084     -0.00000
     11       5.5021     -0.00000
     12       5.7742     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6748      1.00000
      2      -2.2658      1.00000
      3      -1.1843      1.00000
      4      -0.4637      1.00000
      5       0.3020      1.00000
      6       1.2079      1.00000
      7       2.1241      1.00016
      8       2.2925      1.00656
      9       3.5523     -0.00000
     10       4.8084     -0.00000
     11       5.5021     -0.00000
     12       5.7742     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6748      1.00000
      2      -2.2658      1.00000
      3      -1.1843      1.00000
      4      -0.4637      1.00000
      5       0.3020      1.00000
      6       1.2079      1.00000
      7       2.1241      1.00016
      8       2.2925      1.00656
      9       3.5523     -0.00000
     10       4.8084     -0.00000
     11       5.5021     -0.00000
     12       5.7742     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6748      1.00000
      2      -2.2658      1.00000
      3      -1.1843      1.00000
      4      -0.4637      1.00000
      5       0.3020      1.00000
      6       1.2079      1.00000
      7       2.1241      1.00016
      8       2.2925      1.00656
      9       3.5523     -0.00000
     10       4.8084     -0.00000
     11       5.5021     -0.00000
     12       5.7742     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6748      1.00000
      2      -2.2658      1.00000
      3      -1.1843      1.00000
      4      -0.4637      1.00000
      5       0.3020      1.00000
      6       1.2079      1.00000
      7       2.1241      1.00016
      8       2.2925      1.00656
      9       3.5523     -0.00000
     10       4.8084     -0.00000
     11       5.5021     -0.00000
     12       5.7742     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4378      1.00000
      2      -1.3613      1.00000
      3      -1.3612      1.00000
      4      -0.0737      1.00000
      5      -0.0696      1.00000
      6      -0.0309      1.00000
      7       1.6581      1.00000
      8       1.6587      1.00000
      9       3.1390     -0.00444
     10       4.9322     -0.00000
     11       5.3150     -0.00000
     12       5.3180     -0.00000
 Fermi energy:         2.7072549352

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4039      1.00000
      2     -10.0101      1.00000
      3      -8.0390      1.00000
      4      -5.1611      1.00000
      5      -1.8907      1.00000
      6       2.1586      1.00037
      7       4.5305     -0.00000
      8       6.5319     -0.00000
      9       6.7329     -0.00000
     10      10.8493      0.00000
     11      10.8815      0.00000
     12      15.4856      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1959      1.00000
      2      -9.8012      1.00000
      3      -7.8289      1.00000
      4      -4.9467      1.00000
      5      -1.6812      1.00000
      6       2.3634      1.01791
      7       4.7077     -0.00000
      8       6.7047     -0.00000
      9       6.9016     -0.00000
     10      10.9812      0.00000
     11      11.0114      0.00000
     12      12.5847      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1959      1.00000
      2      -9.8012      1.00000
      3      -7.8289      1.00000
      4      -4.9467      1.00000
      5      -1.6812      1.00000
      6       2.3634      1.01791
      7       4.7077     -0.00000
      8       6.7047     -0.00000
      9       6.9016     -0.00000
     10      10.9812      0.00000
     11      11.0114      0.00000
     12      12.5847      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1959      1.00000
      2      -9.8012      1.00000
      3      -7.8289      1.00000
      4      -4.9467      1.00000
      5      -1.6812      1.00000
      6       2.3634      1.01791
      7       4.7077     -0.00000
      8       6.7047     -0.00000
      9       6.9016     -0.00000
     10      10.9812      0.00000
     11      11.0114      0.00000
     12      12.5847      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5716      1.00000
      2      -9.1743      1.00000
      3      -7.1985      1.00000
      4      -4.3051      1.00000
      5      -1.0550      1.00000
      6       2.9529     -0.03545
      7       5.2278     -0.00000
      8       7.1903     -0.00000
      9       7.3713     -0.00000
     10       9.0754      0.00000
     11      10.0701      0.00000
     12      11.4504      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5716      1.00000
      2      -9.1743      1.00000
      3      -7.1985      1.00000
      4      -4.3051      1.00000
      5      -1.0550      1.00000
      6       2.9529     -0.03545
      7       5.2278     -0.00000
      8       7.1903     -0.00000
      9       7.3713     -0.00000
     10       9.0754      0.00000
     11      10.0701      0.00000
     12      11.4504      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5716      1.00000
      2      -9.1743      1.00000
      3      -7.1985      1.00000
      4      -4.3051      1.00000
      5      -1.0550      1.00000
      6       2.9529     -0.03545
      7       5.2278     -0.00000
      8       7.1903     -0.00000
      9       7.3713     -0.00000
     10       9.0754      0.00000
     11      10.0701      0.00000
     12      11.4504      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5305      1.00000
      2      -8.1282      1.00000
      3      -6.1471      1.00000
      4      -3.2406      1.00000
      5      -0.0244      1.00000
      6       3.7983     -0.00000
      7       5.3707     -0.00000
      8       6.2484     -0.00000
      9       6.7441     -0.00000
     10       8.1008     -0.00000
     11       8.2414      0.00000
     12       8.6226      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5305      1.00000
      2      -8.1282      1.00000
      3      -6.1471      1.00000
      4      -3.2406      1.00000
      5      -0.0244      1.00000
      6       3.7983     -0.00000
      7       5.3707     -0.00000
      8       6.2484     -0.00000
      9       6.7441     -0.00000
     10       8.1008     -0.00000
     11       8.2414      0.00000
     12       8.6225      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5305      1.00000
      2      -8.1282      1.00000
      3      -6.1471      1.00000
      4      -3.2406      1.00000
      5      -0.0244      1.00000
      6       3.7983     -0.00000
      7       5.3707     -0.00000
      8       6.2484     -0.00000
      9       6.7441     -0.00000
     10       8.1008     -0.00000
     11       8.2414      0.00000
     12       8.6226      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0705      1.00000
      2      -6.6607      1.00000
      3      -4.6748      1.00000
      4      -1.7762      1.00000
      5       1.2055      1.00000
      6       2.1602      1.00044
      7       3.4661     -0.00000
      8       5.2348     -0.00000
      9       5.4338     -0.00000
     10       7.3884     -0.00000
     11       7.9069     -0.00000
     12       9.2787      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0705      1.00000
      2      -6.6607      1.00000
      3      -4.6748      1.00000
      4      -1.7762      1.00000
      5       1.2055      1.00000
      6       2.1602      1.00044
      7       3.4661     -0.00000
      8       5.2348     -0.00000
      9       5.4338     -0.00000
     10       7.3884     -0.00000
     11       7.9069     -0.00000
     12       9.3619      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0705      1.00000
      2      -6.6607      1.00000
      3      -4.6748      1.00000
      4      -1.7762      1.00000
      5       1.2055      1.00000
      6       2.1602      1.00044
      7       3.4661     -0.00000
      8       5.2348     -0.00000
      9       5.4338     -0.00000
     10       7.3884     -0.00000
     11       7.9069     -0.00000
     12       9.2802      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1880      1.00000
      2      -4.7715      1.00000
      3      -2.8025      1.00000
      4      -1.2308      1.00000
      5      -0.1873      1.00000
      6       0.7478      1.00000
      7       2.3797      1.02190
      8       3.3934     -0.00001
      9       5.1192     -0.00000
     10       6.9411     -0.00000
     11       7.8980     -0.00000
     12       9.3665      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1880      1.00000
      2      -4.7715      1.00000
      3      -2.8025      1.00000
      4      -1.2308      1.00000
      5      -0.1873      1.00000
      6       0.7478      1.00000
      7       2.3797      1.02190
      8       3.3934     -0.00001
      9       5.1192     -0.00000
     10       6.9411     -0.00000
     11       7.8980     -0.00000
     12       8.9446      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1880      1.00000
      2      -4.7715      1.00000
      3      -2.8025      1.00000
      4      -1.2308      1.00000
      5      -0.1873      1.00000
      6       0.7478      1.00000
      7       2.3797      1.02190
      8       3.3934     -0.00001
      9       5.1192     -0.00000
     10       6.9411     -0.00000
     11       7.8980     -0.00000
     12       9.0175      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9021      1.00000
      2      -3.8666      1.00000
      3      -2.5267      1.00000
      4      -2.4650      1.00000
      5      -0.8276      1.00000
      6       0.0360      1.00000
      7       2.4205      1.03075
      8       2.7936      0.15977
      9       5.2749     -0.00000
     10       5.7262     -0.00000
     11       8.5440      0.00000
     12       9.0700      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9021      1.00000
      2      -3.8666      1.00000
      3      -2.5267      1.00000
      4      -2.4650      1.00000
      5      -0.8276      1.00000
      6       0.0360      1.00000
      7       2.4205      1.03075
      8       2.7936      0.15977
      9       5.2749     -0.00000
     10       5.7262     -0.00000
     11       8.5440      0.00000
     12       9.0702      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9021      1.00000
      2      -3.8666      1.00000
      3      -2.5267      1.00000
      4      -2.4650      1.00000
      5      -0.8276      1.00000
      6       0.0360      1.00000
      7       2.4205      1.03075
      8       2.7936      0.15977
      9       5.2749     -0.00000
     10       5.7262     -0.00000
     11       8.5440      0.00000
     12       9.0698      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7797      1.00000
      2      -9.3833      1.00000
      3      -7.4087      1.00000
      4      -4.5187      1.00000
      5      -1.2633      1.00000
      6       2.7608      0.27862
      7       5.0574     -0.00000
      8       7.0422     -0.00000
      9       7.2268     -0.00000
     10      10.7068      0.00000
     11      10.7824      0.00000
     12      11.4119      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7797      1.00000
      2      -9.3833      1.00000
      3      -7.4087      1.00000
      4      -4.5187      1.00000
      5      -1.2633      1.00000
      6       2.7608      0.27862
      7       5.0574     -0.00000
      8       7.0422     -0.00000
      9       7.2268     -0.00000
     10      10.7068      0.00000
     11      10.7824      0.00000
     12      11.4117      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7797      1.00000
      2      -9.3833      1.00000
      3      -7.4087      1.00000
      4      -4.5187      1.00000
      5      -1.2633      1.00000
      6       2.7608      0.27862
      7       5.0574     -0.00000
      8       7.0422     -0.00000
      9       7.2268     -0.00000
     10      10.7068      0.00000
     11      10.7824      0.00000
     12      11.4137      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9471      1.00000
      2      -8.5468      1.00000
      3      -6.5678      1.00000
      4      -3.6654      1.00000
      5      -0.4333      1.00000
      6       3.5054     -0.00000
      7       5.7106     -0.00000
      8       7.1375     -0.00000
      9       7.7411     -0.00000
     10       8.1586     -0.00000
     11       8.5435      0.00000
     12       9.5370      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9471      1.00000
      2      -8.5468      1.00000
      3      -6.5678      1.00000
      4      -3.6654      1.00000
      5      -0.4333      1.00000
      6       3.5054     -0.00000
      7       5.7106     -0.00000
      8       7.1375     -0.00000
      9       7.7411     -0.00000
     10       8.1586     -0.00000
     11       8.5435      0.00000
     12       9.5370      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9471      1.00000
      2      -8.5468      1.00000
      3      -6.5678      1.00000
      4      -3.6654      1.00000
      5      -0.4333      1.00000
      6       3.5054     -0.00000
      7       5.7106     -0.00000
      8       7.1375     -0.00000
      9       7.7411     -0.00000
     10       8.1586     -0.00000
     11       8.5435      0.00000
     12       9.5370      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9471      1.00000
      2      -8.5468      1.00000
      3      -6.5678      1.00000
      4      -3.6654      1.00000
      5      -0.4333      1.00000
      6       3.5054     -0.00000
      7       5.7106     -0.00000
      8       7.1375     -0.00000
      9       7.7411     -0.00000
     10       8.1586     -0.00000
     11       8.5435      0.00000
     12       9.5370      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9471      1.00000
      2      -8.5468      1.00000
      3      -6.5678      1.00000
      4      -3.6654      1.00000
      5      -0.4333      1.00000
      6       3.5054     -0.00000
      7       5.7106     -0.00000
      8       7.1375     -0.00000
      9       7.7411     -0.00000
     10       8.1586     -0.00000
     11       8.5435      0.00000
     12       9.5370      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9471      1.00000
      2      -8.5468      1.00000
      3      -6.5678      1.00000
      4      -3.6654      1.00000
      5      -0.4333      1.00000
      6       3.5054     -0.00000
      7       5.7106     -0.00000
      8       7.1375     -0.00000
      9       7.7411     -0.00000
     10       8.1586     -0.00000
     11       8.5435      0.00000
     12       9.5370      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6967      1.00000
      2      -7.2900      1.00000
      3      -5.3054      1.00000
      4      -2.3961      1.00000
      5       0.7737      1.00000
      6       3.6198     -0.00000
      7       4.7530     -0.00000
      8       5.3591     -0.00000
      9       6.7212     -0.00000
     10       7.0869     -0.00000
     11       8.1885      0.00000
     12       8.9328      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6967      1.00000
      2      -7.2900      1.00000
      3      -5.3054      1.00000
      4      -2.3961      1.00000
      5       0.7737      1.00000
      6       3.6198     -0.00000
      7       4.7530     -0.00000
      8       5.3591     -0.00000
      9       6.7212     -0.00000
     10       7.0869     -0.00000
     11       8.1885      0.00000
     12       8.9328      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6967      1.00000
      2      -7.2900      1.00000
      3      -5.3054      1.00000
      4      -2.3961      1.00000
      5       0.7737      1.00000
      6       3.6198     -0.00000
      7       4.7530     -0.00000
      8       5.3591     -0.00000
      9       6.7212     -0.00000
     10       7.0869     -0.00000
     11       8.1885      0.00000
     12       8.9328      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6967      1.00000
      2      -7.2900      1.00000
      3      -5.3054      1.00000
      4      -2.3961      1.00000
      5       0.7737      1.00000
      6       3.6198     -0.00000
      7       4.7530     -0.00000
      8       5.3591     -0.00000
      9       6.7212     -0.00000
     10       7.0869     -0.00000
     11       8.1885      0.00000
     12       8.9328      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6967      1.00000
      2      -7.2900      1.00000
      3      -5.3054      1.00000
      4      -2.3961      1.00000
      5       0.7737      1.00000
      6       3.6198     -0.00000
      7       4.7530     -0.00000
      8       5.3591     -0.00000
      9       6.7212     -0.00000
     10       7.0869     -0.00000
     11       8.1885      0.00000
     12       8.9328      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6967      1.00000
      2      -7.2900      1.00000
      3      -5.3054      1.00000
      4      -2.3961      1.00000
      5       0.7737      1.00000
      6       3.6198     -0.00000
      7       4.7530     -0.00000
      8       5.3591     -0.00000
      9       6.7212     -0.00000
     10       7.0869     -0.00000
     11       8.1885      0.00000
     12       8.9328      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0255      1.00000
      2      -5.6108      1.00000
      3      -3.6271      1.00000
      4      -0.8041      1.00000
      5       0.4960      1.00000
      6       1.9334      1.00000
      7       2.7112      0.47410
      8       3.9494     -0.00000
      9       6.0621     -0.00000
     10       6.6492     -0.00000
     11       7.6086     -0.00000
     12       8.3207      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0255      1.00000
      2      -5.6108      1.00000
      3      -3.6271      1.00000
      4      -0.8041      1.00000
      5       0.4960      1.00000
      6       1.9334      1.00000
      7       2.7112      0.47410
      8       3.9494     -0.00000
      9       6.0621     -0.00000
     10       6.6492     -0.00000
     11       7.6086     -0.00000
     12       8.3207      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0255      1.00000
      2      -5.6108      1.00000
      3      -3.6271      1.00000
      4      -0.8041      1.00000
      5       0.4960      1.00000
      6       1.9334      1.00000
      7       2.7112      0.47410
      8       3.9494     -0.00000
      9       6.0621     -0.00000
     10       6.6492     -0.00000
     11       7.6086     -0.00000
     12       8.3207      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0255      1.00000
      2      -5.6108      1.00000
      3      -3.6271      1.00000
      4      -0.8041      1.00000
      5       0.4960      1.00000
      6       1.9334      1.00000
      7       2.7112      0.47410
      8       3.9494     -0.00000
      9       6.0621     -0.00000
     10       6.6492     -0.00000
     11       7.6086     -0.00000
     12       8.3208      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0255      1.00000
      2      -5.6108      1.00000
      3      -3.6271      1.00000
      4      -0.8041      1.00000
      5       0.4960      1.00000
      6       1.9334      1.00000
      7       2.7112      0.47410
      8       3.9494     -0.00000
      9       6.0621     -0.00000
     10       6.6492     -0.00000
     11       7.6086     -0.00000
     12       8.3208      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0255      1.00000
      2      -5.6108      1.00000
      3      -3.6271      1.00000
      4      -0.8041      1.00000
      5       0.4960      1.00000
      6       1.9334      1.00000
      7       2.7112      0.47410
      8       3.9494     -0.00000
      9       6.0621     -0.00000
     10       6.6492     -0.00000
     11       7.6086     -0.00000
     12       8.3207      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9309      1.00000
      2      -3.5170      1.00000
      3      -2.4288      1.00000
      4      -1.6694      1.00000
      5      -0.9175      1.00000
      6       0.9825      1.00000
      7       1.7427      1.00000
      8       3.9467     -0.00000
      9       4.5198     -0.00000
     10       6.7147     -0.00000
     11       7.1562     -0.00000
     12       8.0685     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9309      1.00000
      2      -3.5170      1.00000
      3      -2.4288      1.00000
      4      -1.6694      1.00000
      5      -0.9175      1.00000
      6       0.9825      1.00000
      7       1.7427      1.00000
      8       3.9467     -0.00000
      9       4.5198     -0.00000
     10       6.7147     -0.00000
     11       7.1562     -0.00000
     12       8.0685     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9309      1.00000
      2      -3.5170      1.00000
      3      -2.4288      1.00000
      4      -1.6694      1.00000
      5      -0.9175      1.00000
      6       0.9825      1.00000
      7       1.7427      1.00000
      8       3.9467     -0.00000
      9       4.5198     -0.00000
     10       6.7147     -0.00000
     11       7.1562     -0.00000
     12       8.0685     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9309      1.00000
      2      -3.5170      1.00000
      3      -2.4288      1.00000
      4      -1.6694      1.00000
      5      -0.9175      1.00000
      6       0.9825      1.00000
      7       1.7427      1.00000
      8       3.9467     -0.00000
      9       4.5198     -0.00000
     10       6.7147     -0.00000
     11       7.1562     -0.00000
     12       8.0685     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9309      1.00000
      2      -3.5170      1.00000
      3      -2.4288      1.00000
      4      -1.6694      1.00000
      5      -0.9175      1.00000
      6       0.9825      1.00000
      7       1.7427      1.00000
      8       3.9467     -0.00000
      9       4.5198     -0.00000
     10       6.7147     -0.00000
     11       7.1562     -0.00000
     12       8.0685     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9309      1.00000
      2      -3.5170      1.00000
      3      -2.4288      1.00000
      4      -1.6694      1.00000
      5      -0.9175      1.00000
      6       0.9825      1.00000
      7       1.7427      1.00000
      8       3.9467     -0.00000
      9       4.5198     -0.00000
     10       6.7147     -0.00000
     11       7.1562     -0.00000
     12       8.0685     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9053      1.00000
      2      -7.4996      1.00000
      3      -5.5157      1.00000
      4      -2.6054      1.00000
      5       0.5858      1.00000
      6       4.2771     -0.00000
      7       5.7031     -0.00000
      8       6.1582     -0.00000
      9       6.8408     -0.00000
     10       7.1894     -0.00000
     11       7.3226     -0.00000
     12       8.7091      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.9053      1.00000
      2      -7.4996      1.00000
      3      -5.5157      1.00000
      4      -2.6054      1.00000
      5       0.5858      1.00000
      6       4.2771     -0.00000
      7       5.7031     -0.00000
      8       6.1582     -0.00000
      9       6.8408     -0.00000
     10       7.1894     -0.00000
     11       7.3226     -0.00000
     12       8.7091      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9053      1.00000
      2      -7.4996      1.00000
      3      -5.5157      1.00000
      4      -2.6054      1.00000
      5       0.5858      1.00000
      6       4.2771     -0.00000
      7       5.7031     -0.00000
      8       6.1582     -0.00000
      9       6.8408     -0.00000
     10       7.1894     -0.00000
     11       7.3226     -0.00000
     12       8.7091      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4440      1.00000
      2      -6.0306      1.00000
      3      -4.0443      1.00000
      4      -1.1545      1.00000
      5       1.7883      1.00000
      6       2.7478      0.30983
      7       4.0366     -0.00000
      8       4.7833     -0.00000
      9       5.6824     -0.00000
     10       5.9742     -0.00000
     11       6.6534     -0.00000
     12       7.7846     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4440      1.00000
      2      -6.0306      1.00000
      3      -4.0443      1.00000
      4      -1.1545      1.00000
      5       1.7883      1.00000
      6       2.7478      0.30983
      7       4.0366     -0.00000
      8       4.7833     -0.00000
      9       5.6824     -0.00000
     10       5.9742     -0.00000
     11       6.6534     -0.00000
     12       7.7846     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4440      1.00000
      2      -6.0306      1.00000
      3      -4.0443      1.00000
      4      -1.1545      1.00000
      5       1.7883      1.00000
      6       2.7478      0.30983
      7       4.0366     -0.00000
      8       4.7833     -0.00000
      9       5.6824     -0.00000
     10       5.9742     -0.00000
     11       6.6534     -0.00000
     12       7.7846     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4440      1.00000
      2      -6.0306      1.00000
      3      -4.0443      1.00000
      4      -1.1545      1.00000
      5       1.7883      1.00000
      6       2.7478      0.30983
      7       4.0366     -0.00000
      8       4.7833     -0.00000
      9       5.6824     -0.00000
     10       5.9742     -0.00000
     11       6.6534     -0.00000
     12       7.7846     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4440      1.00000
      2      -6.0306      1.00000
      3      -4.0443      1.00000
      4      -1.1545      1.00000
      5       1.7883      1.00000
      6       2.7478      0.30983
      7       4.0366     -0.00000
      8       4.7833     -0.00000
      9       5.6824     -0.00000
     10       5.9742     -0.00000
     11       6.6534     -0.00000
     12       7.7846     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4440      1.00000
      2      -6.0306      1.00000
      3      -4.0443      1.00000
      4      -1.1545      1.00000
      5       1.7883      1.00000
      6       2.7478      0.30983
      7       4.0366     -0.00000
      8       4.7833     -0.00000
      9       5.6824     -0.00000
     10       5.9742     -0.00000
     11       6.6534     -0.00000
     12       7.7846     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5599      1.00000
      2      -4.1413      1.00000
      3      -2.1793      1.00000
      4      -0.6154      1.00000
      5       0.4123      1.00000
      6       1.3446      1.00000
      7       2.9279     -0.03332
      8       3.7612     -0.00000
      9       4.4553     -0.00000
     10       5.4365     -0.00000
     11       6.2170     -0.00000
     12       7.6407     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5599      1.00000
      2      -4.1413      1.00000
      3      -2.1793      1.00000
      4      -0.6154      1.00000
      5       0.4123      1.00000
      6       1.3446      1.00000
      7       2.9279     -0.03332
      8       3.7612     -0.00000
      9       4.4553     -0.00000
     10       5.4365     -0.00000
     11       6.2170     -0.00000
     12       7.6407     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5599      1.00000
      2      -4.1413      1.00000
      3      -2.1793      1.00000
      4      -0.6154      1.00000
      5       0.4123      1.00000
      6       1.3446      1.00000
      7       2.9279     -0.03332
      8       3.7612     -0.00000
      9       4.4553     -0.00000
     10       5.4365     -0.00000
     11       6.2170     -0.00000
     12       7.6409     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5599      1.00000
      2      -4.1413      1.00000
      3      -2.1793      1.00000
      4      -0.6154      1.00000
      5       0.4123      1.00000
      6       1.3446      1.00000
      7       2.9279     -0.03332
      8       3.7612     -0.00000
      9       4.4553     -0.00000
     10       5.4365     -0.00000
     11       6.2170     -0.00000
     12       7.6408     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5599      1.00000
      2      -4.1413      1.00000
      3      -2.1793      1.00000
      4      -0.6154      1.00000
      5       0.4123      1.00000
      6       1.3446      1.00000
      7       2.9279     -0.03332
      8       3.7612     -0.00000
      9       4.4553     -0.00000
     10       5.4365     -0.00000
     11       6.2170     -0.00000
     12       7.6409     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5599      1.00000
      2      -4.1413      1.00000
      3      -2.1793      1.00000
      4      -0.6154      1.00000
      5       0.4123      1.00000
      6       1.3446      1.00000
      7       2.9279     -0.03332
      8       3.7612     -0.00000
      9       4.4553     -0.00000
     10       5.4365     -0.00000
     11       6.2170     -0.00000
     12       7.6408     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2777      1.00000
      2      -3.2364      1.00000
      3      -1.8944      1.00000
      4      -1.8510      1.00000
      5      -0.2281      1.00000
      6       0.6572      1.00000
      7       2.9098     -0.02712
      8       3.1449     -0.00381
      9       4.2967     -0.00000
     10       5.6251     -0.00000
     11       5.9952     -0.00000
     12       6.4670     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2777      1.00000
      2      -3.2364      1.00000
      3      -1.8944      1.00000
      4      -1.8510      1.00000
      5      -0.2281      1.00000
      6       0.6572      1.00000
      7       2.9098     -0.02711
      8       3.1449     -0.00381
      9       4.2967     -0.00000
     10       5.6251     -0.00000
     11       5.9952     -0.00000
     12       6.4670     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2777      1.00000
      2      -3.2364      1.00000
      3      -1.8944      1.00000
      4      -1.8510      1.00000
      5      -0.2281      1.00000
      6       0.6572      1.00000
      7       2.9098     -0.02712
      8       3.1449     -0.00381
      9       4.2967     -0.00000
     10       5.6251     -0.00000
     11       5.9952     -0.00000
     12       6.4670     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7697      1.00000
      2      -4.3504      1.00000
      3      -2.3776      1.00000
      4       0.3465      1.00000
      5       1.5457      1.00000
      6       1.8392      1.00000
      7       3.0060     -0.02750
      8       3.2936     -0.00012
      9       4.0365     -0.00000
     10       4.7917     -0.00000
     11       5.6239     -0.00000
     12       7.3394     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7697      1.00000
      2      -4.3504      1.00000
      3      -2.3776      1.00000
      4       0.3465      1.00000
      5       1.5457      1.00000
      6       1.8392      1.00000
      7       3.0060     -0.02750
      8       3.2936     -0.00012
      9       4.0365     -0.00000
     10       4.7917     -0.00000
     11       5.6239     -0.00000
     12       7.3394     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7697      1.00000
      2      -4.3504      1.00000
      3      -2.3776      1.00000
      4       0.3465      1.00000
      5       1.5457      1.00000
      6       1.8392      1.00000
      7       3.0060     -0.02750
      8       3.2936     -0.00012
      9       4.0365     -0.00000
     10       4.7917     -0.00000
     11       5.6239     -0.00000
     12       7.3394     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6748      1.00000
      2      -2.2658      1.00000
      3      -1.1843      1.00000
      4      -0.4637      1.00000
      5       0.3020      1.00000
      6       1.2079      1.00000
      7       2.1241      1.00016
      8       2.2925      1.00656
      9       3.5523     -0.00000
     10       4.8084     -0.00000
     11       5.5021     -0.00000
     12       5.7741     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6748      1.00000
      2      -2.2658      1.00000
      3      -1.1843      1.00000
      4      -0.4637      1.00000
      5       0.3020      1.00000
      6       1.2079      1.00000
      7       2.1241      1.00016
      8       2.2925      1.00656
      9       3.5523     -0.00000
     10       4.8084     -0.00000
     11       5.5021     -0.00000
     12       5.7741     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6748      1.00000
      2      -2.2658      1.00000
      3      -1.1843      1.00000
      4      -0.4637      1.00000
      5       0.3020      1.00000
      6       1.2079      1.00000
      7       2.1241      1.00016
      8       2.2925      1.00656
      9       3.5523     -0.00000
     10       4.8084     -0.00000
     11       5.5021     -0.00000
     12       5.7741     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6748      1.00000
      2      -2.2658      1.00000
      3      -1.1843      1.00000
      4      -0.4637      1.00000
      5       0.3020      1.00000
      6       1.2079      1.00000
      7       2.1241      1.00016
      8       2.2925      1.00656
      9       3.5523     -0.00000
     10       4.8084     -0.00000
     11       5.5021     -0.00000
     12       5.7741     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6748      1.00000
      2      -2.2658      1.00000
      3      -1.1843      1.00000
      4      -0.4637      1.00000
      5       0.3020      1.00000
      6       1.2079      1.00000
      7       2.1241      1.00016
      8       2.2925      1.00656
      9       3.5523     -0.00000
     10       4.8084     -0.00000
     11       5.5021     -0.00000
     12       5.7741     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6748      1.00000
      2      -2.2658      1.00000
      3      -1.1843      1.00000
      4      -0.4637      1.00000
      5       0.3020      1.00000
      6       1.2079      1.00000
      7       2.1241      1.00016
      8       2.2925      1.00656
      9       3.5523     -0.00000
     10       4.8084     -0.00000
     11       5.5021     -0.00000
     12       5.7741     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4378      1.00000
      2      -1.3613      1.00000
      3      -1.3612      1.00000
      4      -0.0737      1.00000
      5      -0.0696      1.00000
      6      -0.0309      1.00000
      7       1.6581      1.00000
      8       1.6587      1.00000
      9       3.1390     -0.00444
     10       4.9322     -0.00000
     11       5.3150     -0.00000
     12       5.3180     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.085  13.802   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.802  23.556   0.000  -0.004   0.000   0.000  -0.011   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471   0.000
  0.000   0.000   0.000  -0.000   1.879   0.000   0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.011  -0.000   5.471   0.000  -0.000  15.782   0.000
  0.000   0.000   0.000   0.000   5.468   0.000   0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.085  13.802  -0.000  -0.002   0.000  -0.000  -0.007   0.000
 13.802  23.556  -0.000  -0.004   0.000  -0.000  -0.011   0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880   0.000  -0.000   5.471   0.000
  0.000   0.000   0.000   0.000   1.879   0.000   0.000   5.468
 -0.000  -0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.011  -0.000   5.471   0.000  -0.000  15.782   0.000
  0.000   0.000   0.000   0.000   5.468   0.000   0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
116.114 -62.018   0.000  -0.188   0.000  -0.000  -0.007  -0.000
-62.018  33.125  -0.000   0.091  -0.000   0.000   0.005   0.000
  0.000  -0.000   2.110   0.000  -0.000  -0.327  -0.000   0.000
 -0.188   0.091   0.000   1.661  -0.000  -0.000  -0.255   0.000
  0.000  -0.000  -0.000  -0.000   2.110   0.000   0.000  -0.327
 -0.000   0.000  -0.327  -0.000   0.000   0.051   0.000  -0.000
 -0.007   0.005  -0.000  -0.255   0.000   0.000   0.039  -0.000
 -0.000   0.000   0.000   0.000  -0.327  -0.000  -0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0014: real time      0.0015
    FORHF :  cpu time    264.8990: real time    266.8047
    FORNL :  cpu time      0.3725: real time      0.3777
    FORCOR:  cpu time      1.8848: real time      1.8957
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.113E-05 0.538E-06 0.157E+03   0.429E-13 0.249E-13 -.156E+03   -.212E-05 -.453E-06 -.110E+01
   0.517E-05 -.261E-05 0.536E+02   -.150E-12 -.863E-13 -.534E+02   -.564E-05 0.297E-05 -.200E+00
   0.154E-05 0.337E-06 -.535E+02   0.152E-12 0.905E-13 0.533E+02   -.216E-05 -.136E-06 0.193E+00
   0.730E-07 -.361E-06 -.157E+03   -.438E-13 -.243E-13 0.156E+03   -.481E-06 -.308E-06 0.113E+01
 -----------------------------------------------------------------------------------------------
   0.836E-05 -.224E-05 -.150E-01   0.721E-15 0.484E-14 0.000E+00   -.104E-04 0.208E-05 0.304E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000      0.000000      0.017525
      1.42873      0.82488      2.34708        -0.000001     -0.000000     -0.006404
      2.85746      1.64976      4.62205         0.000000      0.000001     -0.003330
      0.00000      0.00000      6.96527         0.000001     -0.000000     -0.007791
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000000      0.017421


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.94509934 eV

  energy  without entropy=      -10.94138719  energy(sigma->0) =      -10.94386196
 
 d Force = 0.1277913E-04[ 0.955E-05, 0.160E-04]  d Energy = 0.1583237E-04-0.305E-05
 d Force =-0.9148742E-01[-0.915E-01,-0.915E-01]  d Ewald  =-0.9148742E-01 0.584E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.8678: real time      1.8791


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.544E-05   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.5868
 eigenvalue spectrum of G is  0.7060  2.4676


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      1.0851: real time      1.1393
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0486: real time      0.0488
    POTLOK:  cpu time      1.8676: real time      1.8793
    EDDIAG:  cpu time    320.8739: real time    323.5893
    CHARGE:  cpu time      0.2009: real time      0.2027
 writing wavefunctions
     LOOP+:  cpu time   1884.0378: real time   1900.1289


--------------------------------------- Iteration     22(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6444: real time      0.6504
    SETDIJ:  cpu time      1.2248: real time      1.2300
    TRIAL :  cpu time    320.6304: real time    323.2877
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2014: real time      0.2032
    --------------------------------------------
      LOOP:  cpu time    322.7113: real time    325.3822

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7957802E-04  (-0.1287643E-03)
 number of electron      12.0000000 magnetization      -0.0000016
 augmentation part       -0.0008814 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.08617951
  -Hartree energ DENC   =      -517.80767854
  -exchange      EXHF   =        26.55852354
  -V(xc)+E(xc)   XCENC  =       -66.86955900
  PAW double counting   =     81271.51320779   -81190.75093435
  entropy T*S    EENTRO =        -0.00368447
  eigenvalues    EBANDS =       -34.58051278
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94501840 eV

  energy without entropy =      -10.94133393  energy(sigma->0) =      -10.94379025
  exchange ACFDT corr.  =        -0.00482426  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6441: real time      0.6498
    SETDIJ:  cpu time      1.2255: real time      1.2308
    TRIAL :  cpu time    320.9423: real time    323.5605
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2013: real time      0.2031
    --------------------------------------------
      LOOP:  cpu time    323.0169: real time    325.6479

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7553036E-04  (-0.2440254E-04)
 number of electron      12.0000000 magnetization      -0.0000016
 augmentation part       -0.0008794 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.08617951
  -Hartree energ DENC   =      -517.59798080
  -exchange      EXHF   =        26.55746109
  -V(xc)+E(xc)   XCENC  =       -66.86991479
  PAW double counting   =     81268.47651410   -81187.71417858
  entropy T*S    EENTRO =        -0.00368787
  eigenvalues    EBANDS =       -34.78892315
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94509393 eV

  energy without entropy =      -10.94140606  energy(sigma->0) =      -10.94386464
  exchange ACFDT corr.  =        -0.00490938  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6447: real time      0.6504
    SETDIJ:  cpu time      1.2243: real time      1.2296
    TRIAL :  cpu time    321.0776: real time    323.6940
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2014: real time      0.2032
    --------------------------------------------
      LOOP:  cpu time    323.1517: real time    325.7810

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3167952E-05  (-0.1973602E-04)
 number of electron      12.0000000 magnetization      -0.0000016
 augmentation part       -0.0008796 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.08617951
  -Hartree energ DENC   =      -517.46971106
  -exchange      EXHF   =        26.55680795
  -V(xc)+E(xc)   XCENC  =       -66.87014036
  PAW double counting   =     81266.25133397   -81185.48894296
  entropy T*S    EENTRO =        -0.00368654
  eigenvalues    EBANDS =       -34.91636943
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94509710 eV

  energy without entropy =      -10.94141056  energy(sigma->0) =      -10.94386825
  exchange ACFDT corr.  =        -0.00481209  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6491
    SETDIJ:  cpu time      1.2257: real time      1.2311
    TRIAL :  cpu time    321.2582: real time    323.8795
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2014: real time      0.2031
    --------------------------------------------
      LOOP:  cpu time    323.3325: real time    325.9665

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1605289E-04  (-0.2153120E-04)
 number of electron      12.0000000 magnetization      -0.0000016
 augmentation part       -0.0008807 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.08617951
  -Hartree energ DENC   =      -517.49545795
  -exchange      EXHF   =        26.55691241
  -V(xc)+E(xc)   XCENC  =       -66.87011871
  PAW double counting   =     81265.87572544   -81185.11331109
  entropy T*S    EENTRO =        -0.00368367
  eigenvalues    EBANDS =       -34.89078938
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94511315 eV

  energy without entropy =      -10.94142948  energy(sigma->0) =      -10.94388526
  exchange ACFDT corr.  =        -0.00481056  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6442: real time      0.6498
    SETDIJ:  cpu time      1.2254: real time      1.2308
    TRIAL :  cpu time    320.8944: real time    323.5349
    CORREC:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.2011: real time      0.2033
    --------------------------------------------
      LOOP:  cpu time    322.9700: real time    325.6237

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1263720E-04  (-0.4095282E-05)
 number of electron      12.0000000 magnetization      -0.0000015
 augmentation part       -0.0008816 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.08617951
  -Hartree energ DENC   =      -517.57482854
  -exchange      EXHF   =        26.55727712
  -V(xc)+E(xc)   XCENC  =       -66.87000914
  PAW double counting   =     81266.32270782   -81185.56029738
  entropy T*S    EENTRO =        -0.00368224
  eigenvalues    EBANDS =       -34.81190466
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94512579 eV

  energy without entropy =      -10.94144355  energy(sigma->0) =      -10.94389838
  exchange ACFDT corr.  =        -0.00481083  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6432: real time      0.6488
    SETDIJ:  cpu time      1.2345: real time      1.2397
    TRIAL :  cpu time    320.4455: real time    323.0642
    CORREC:  cpu time      0.0030: real time      0.0030
    EDDIAG:  cpu time    320.9192: real time    323.5942
    CHARGE:  cpu time      0.2015: real time      0.2033
    --------------------------------------------
      LOOP:  cpu time    643.4476: real time    648.7538

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1667009E-05  (-0.4311984E-05)
 number of electron      12.0000000 magnetization      -0.0000015
 augmentation part       -0.0008819 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.08617951
  -Hartree energ DENC   =      -517.61046305
  -exchange      EXHF   =        26.55735066
  -V(xc)+E(xc)   XCENC  =       -66.86995981
  PAW double counting   =     81266.23753356   -81185.47512005
  entropy T*S    EENTRO =        -0.00368260
  eigenvalues    EBANDS =       -34.77649470
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94512746 eV

  energy without entropy =      -10.94144486  energy(sigma->0) =      -10.94389993
  exchange ACFDT corr.  =        -0.00481039  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.8319


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4474       2 -70.3382       3 -70.3377       4 -70.4472
 
 
 
 E-fermi :   2.7071     XC(G=0):  -4.7704     alpha+bet : -8.1680

 Fermi energy:         2.7071286573

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3905      1.00000
      2     -10.0056      1.00000
      3      -8.0336      1.00000
      4      -5.1555      1.00000
      5      -1.8858      1.00000
      6       2.1626      1.00039
      7       4.5259     -0.00000
      8       6.5275     -0.00000
      9       6.7301     -0.00000
     10      10.8460      0.00000
     11      10.8809      0.00000
     12      15.5021      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1825      1.00000
      2      -9.7967      1.00000
      3      -7.8235      1.00000
      4      -4.9412      1.00000
      5      -1.6762      1.00000
      6       2.3674      1.01825
      7       4.7031     -0.00000
      8       6.7002     -0.00000
      9       6.8988     -0.00000
     10      10.9795      0.00000
     11      11.0095      0.00000
     12      12.5981      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1825      1.00000
      2      -9.7967      1.00000
      3      -7.8235      1.00000
      4      -4.9412      1.00000
      5      -1.6762      1.00000
      6       2.3674      1.01825
      7       4.7031     -0.00000
      8       6.7002     -0.00000
      9       6.8988     -0.00000
     10      10.9795      0.00000
     11      11.0095      0.00000
     12      12.5981      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1825      1.00000
      2      -9.7967      1.00000
      3      -7.8235      1.00000
      4      -4.9412      1.00000
      5      -1.6762      1.00000
      6       2.3674      1.01825
      7       4.7031     -0.00000
      8       6.7002     -0.00000
      9       6.8988     -0.00000
     10      10.9795      0.00000
     11      11.0095      0.00000
     12      12.5981      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5582      1.00000
      2      -9.1698      1.00000
      3      -7.1931      1.00000
      4      -4.2996      1.00000
      5      -1.0501      1.00000
      6       2.9568     -0.03542
      7       5.2231     -0.00000
      8       7.1864     -0.00000
      9       7.3685     -0.00000
     10       9.0876      0.00000
     11      10.0744      0.00000
     12      11.4485      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5582      1.00000
      2      -9.1698      1.00000
      3      -7.1931      1.00000
      4      -4.2996      1.00000
      5      -1.0501      1.00000
      6       2.9568     -0.03542
      7       5.2231     -0.00000
      8       7.1864     -0.00000
      9       7.3685     -0.00000
     10       9.0876      0.00000
     11      10.0744      0.00000
     12      11.4484      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5582      1.00000
      2      -9.1698      1.00000
      3      -7.1931      1.00000
      4      -4.2996      1.00000
      5      -1.0501      1.00000
      6       2.9568     -0.03542
      7       5.2231     -0.00000
      8       7.1864     -0.00000
      9       7.3685     -0.00000
     10       9.0876      0.00000
     11      10.0744      0.00000
     12      11.4484      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5171      1.00000
      2      -8.1237      1.00000
      3      -6.1416      1.00000
      4      -3.2351      1.00000
      5      -0.0195      1.00000
      6       3.8028     -0.00000
      7       5.3795     -0.00000
      8       6.2457     -0.00000
      9       6.7492     -0.00000
     10       8.0970     -0.00000
     11       8.2417      0.00000
     12       8.6252      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5171      1.00000
      2      -8.1237      1.00000
      3      -6.1416      1.00000
      4      -3.2351      1.00000
      5      -0.0195      1.00000
      6       3.8028     -0.00000
      7       5.3795     -0.00000
      8       6.2457     -0.00000
      9       6.7492     -0.00000
     10       8.0970     -0.00000
     11       8.2417      0.00000
     12       8.6252      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5171      1.00000
      2      -8.1237      1.00000
      3      -6.1416      1.00000
      4      -3.2351      1.00000
      5      -0.0195      1.00000
      6       3.8028     -0.00000
      7       5.3795     -0.00000
      8       6.2457     -0.00000
      9       6.7492     -0.00000
     10       8.0970     -0.00000
     11       8.2417      0.00000
     12       8.6252      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0571      1.00000
      2      -6.6562      1.00000
      3      -4.6693      1.00000
      4      -1.7705      1.00000
      5       1.2125      1.00000
      6       2.1705      1.00043
      7       3.4701     -0.00000
      8       5.2385     -0.00000
      9       5.4398     -0.00000
     10       7.3837     -0.00000
     11       7.9124     -0.00000
     12       9.4344      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0571      1.00000
      2      -6.6562      1.00000
      3      -4.6693      1.00000
      4      -1.7705      1.00000
      5       1.2125      1.00000
      6       2.1705      1.00043
      7       3.4701     -0.00000
      8       5.2385     -0.00000
      9       5.4398     -0.00000
     10       7.3837     -0.00000
     11       7.9124     -0.00000
     12       9.5002      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0571      1.00000
      2      -6.6562      1.00000
      3      -4.6693      1.00000
      4      -1.7705      1.00000
      5       1.2125      1.00000
      6       2.1705      1.00043
      7       3.4701     -0.00000
      8       5.2385     -0.00000
      9       5.4398     -0.00000
     10       7.3837     -0.00000
     11       7.9124     -0.00000
     12      10.1905      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1746      1.00000
      2      -4.7670      1.00000
      3      -2.7968      1.00000
      4      -1.2175      1.00000
      5      -0.1822      1.00000
      6       0.7520      1.00000
      7       2.3849      1.02199
      8       3.3982     -0.00001
      9       5.1249     -0.00000
     10       6.9447     -0.00000
     11       7.9026     -0.00000
     12       9.6191      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1746      1.00000
      2      -4.7670      1.00000
      3      -2.7968      1.00000
      4      -1.2175      1.00000
      5      -0.1822      1.00000
      6       0.7520      1.00000
      7       2.3849      1.02199
      8       3.3982     -0.00001
      9       5.1249     -0.00000
     10       6.9447     -0.00000
     11       7.9026     -0.00000
     12       9.1475      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1746      1.00000
      2      -4.7670      1.00000
      3      -2.7968      1.00000
      4      -1.2175      1.00000
      5      -0.1822      1.00000
      6       0.7520      1.00000
      7       2.3849      1.02199
      8       3.3982     -0.00001
      9       5.1249     -0.00000
     10       6.9447     -0.00000
     11       7.9026     -0.00000
     12       8.9708      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8888      1.00000
      2      -3.8530      1.00000
      3      -2.5207      1.00000
      4      -2.4617      1.00000
      5      -0.8222      1.00000
      6       0.0411      1.00000
      7       2.4239      1.03089
      8       2.8011      0.15748
      9       5.2788     -0.00000
     10       5.7315     -0.00000
     11       8.5474      0.00000
     12       9.0765      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8888      1.00000
      2      -3.8530      1.00000
      3      -2.5207      1.00000
      4      -2.4617      1.00000
      5      -0.8222      1.00000
      6       0.0411      1.00000
      7       2.4239      1.03089
      8       2.8011      0.15748
      9       5.2788     -0.00000
     10       5.7315     -0.00000
     11       8.5474      0.00000
     12       9.0836      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8888      1.00000
      2      -3.8530      1.00000
      3      -2.5207      1.00000
      4      -2.4617      1.00000
      5      -0.8222      1.00000
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      7       2.4239      1.03089
      8       2.8011      0.15748
      9       5.2788     -0.00000
     10       5.7315     -0.00000
     11       8.5474      0.00000
     12       9.0743      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7663      1.00000
      2      -9.3788      1.00000
      3      -7.4032      1.00000
      4      -4.5132      1.00000
      5      -1.2584      1.00000
      6       2.7647      0.27304
      7       5.0527     -0.00000
      8       7.0379     -0.00000
      9       7.2240     -0.00000
     10      10.7155      0.00000
     11      10.7925      0.00000
     12      11.4156      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7663      1.00000
      2      -9.3788      1.00000
      3      -7.4032      1.00000
      4      -4.5132      1.00000
      5      -1.2584      1.00000
      6       2.7647      0.27304
      7       5.0527     -0.00000
      8       7.0379     -0.00000
      9       7.2240     -0.00000
     10      10.7155      0.00000
     11      10.7925      0.00000
     12      11.4176      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7663      1.00000
      2      -9.3788      1.00000
      3      -7.4032      1.00000
      4      -4.5132      1.00000
      5      -1.2584      1.00000
      6       2.7647      0.27304
      7       5.0527     -0.00000
      8       7.0379     -0.00000
      9       7.2240     -0.00000
     10      10.7155      0.00000
     11      10.7925      0.00000
     12      11.4155      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9337      1.00000
      2      -8.5423      1.00000
      3      -6.5623      1.00000
      4      -3.6599      1.00000
      5      -0.4284      1.00000
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      8       7.1443     -0.00000
      9       7.7380     -0.00000
     10       8.1613     -0.00000
     11       8.5476      0.00000
     12       9.5489      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9337      1.00000
      2      -8.5423      1.00000
      3      -6.5623      1.00000
      4      -3.6599      1.00000
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      8       7.1443     -0.00000
      9       7.7380     -0.00000
     10       8.1613     -0.00000
     11       8.5476      0.00000
     12       9.5489      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9337      1.00000
      2      -8.5423      1.00000
      3      -6.5623      1.00000
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      9       7.7380     -0.00000
     10       8.1613     -0.00000
     11       8.5476      0.00000
     12       9.5488      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9337      1.00000
      2      -8.5423      1.00000
      3      -6.5623      1.00000
      4      -3.6599      1.00000
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      9       7.7380     -0.00000
     10       8.1613     -0.00000
     11       8.5476      0.00000
     12       9.5489      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9337      1.00000
      2      -8.5423      1.00000
      3      -6.5623      1.00000
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      9       7.7380     -0.00000
     10       8.1613     -0.00000
     11       8.5476      0.00000
     12       9.5489      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9337      1.00000
      2      -8.5423      1.00000
      3      -6.5623      1.00000
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      9       7.7380     -0.00000
     10       8.1613     -0.00000
     11       8.5476      0.00000
     12       9.5491      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6833      1.00000
      2      -7.2855      1.00000
      3      -5.2999      1.00000
      4      -2.3906      1.00000
      5       0.7786      1.00000
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      8       5.3647     -0.00000
      9       6.7214     -0.00000
     10       7.0880     -0.00000
     11       8.1962      0.00000
     12       8.9348      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6833      1.00000
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      3      -5.2999      1.00000
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      9       6.7214     -0.00000
     10       7.0880     -0.00000
     11       8.1962      0.00000
     12       8.9348      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6833      1.00000
      2      -7.2855      1.00000
      3      -5.2999      1.00000
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      9       6.7214     -0.00000
     10       7.0880     -0.00000
     11       8.1962      0.00000
     12       8.9348      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6833      1.00000
      2      -7.2855      1.00000
      3      -5.2999      1.00000
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      9       6.7214     -0.00000
     10       7.0880     -0.00000
     11       8.1962      0.00000
     12       8.9348      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6833      1.00000
      2      -7.2855      1.00000
      3      -5.2999      1.00000
      4      -2.3906      1.00000
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      9       6.7214     -0.00000
     10       7.0880     -0.00000
     11       8.1962      0.00000
     12       8.9348      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6833      1.00000
      2      -7.2855      1.00000
      3      -5.2999      1.00000
      4      -2.3906      1.00000
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      9       6.7214     -0.00000
     10       7.0880     -0.00000
     11       8.1962      0.00000
     12       8.9348      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0121      1.00000
      2      -5.6063      1.00000
      3      -3.6215      1.00000
      4      -0.7978      1.00000
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      9       6.0669     -0.00000
     10       6.6548     -0.00000
     11       7.6173     -0.00000
     12       8.3215      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0121      1.00000
      2      -5.6063      1.00000
      3      -3.6215      1.00000
      4      -0.7978      1.00000
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      8       3.9553     -0.00000
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     10       6.6548     -0.00000
     11       7.6173     -0.00000
     12       8.3215      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0121      1.00000
      2      -5.6063      1.00000
      3      -3.6215      1.00000
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      8       3.9553     -0.00000
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     10       6.6548     -0.00000
     11       7.6173     -0.00000
     12       8.3215      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0121      1.00000
      2      -5.6063      1.00000
      3      -3.6215      1.00000
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      8       3.9553     -0.00000
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     10       6.6548     -0.00000
     11       7.6173     -0.00000
     12       8.3215      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0121      1.00000
      2      -5.6063      1.00000
      3      -3.6215      1.00000
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      8       3.9553     -0.00000
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     10       6.6548     -0.00000
     11       7.6173     -0.00000
     12       8.3215      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0121      1.00000
      2      -5.6063      1.00000
      3      -3.6215      1.00000
      4      -0.7978      1.00000
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      8       3.9553     -0.00000
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     10       6.6548     -0.00000
     11       7.6173     -0.00000
     12       8.3215      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9175      1.00000
      2      -3.5124      1.00000
      3      -2.4154      1.00000
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     10       6.7211     -0.00000
     11       7.1651     -0.00000
     12       8.0715     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9175      1.00000
      2      -3.5124      1.00000
      3      -2.4154      1.00000
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     10       6.7211     -0.00000
     11       7.1651     -0.00000
     12       8.0715     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9175      1.00000
      2      -3.5124      1.00000
      3      -2.4154      1.00000
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     10       6.7211     -0.00000
     11       7.1651     -0.00000
     12       8.0715     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9175      1.00000
      2      -3.5124      1.00000
      3      -2.4154      1.00000
      4      -1.6637      1.00000
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      8       3.9523     -0.00000
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     10       6.7211     -0.00000
     11       7.1651     -0.00000
     12       8.0715     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9175      1.00000
      2      -3.5124      1.00000
      3      -2.4154      1.00000
      4      -1.6637      1.00000
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      6       0.9873      1.00000
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      8       3.9523     -0.00000
      9       4.5247     -0.00000
     10       6.7211     -0.00000
     11       7.1651     -0.00000
     12       8.0715     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9175      1.00000
      2      -3.5124      1.00000
      3      -2.4154      1.00000
      4      -1.6637      1.00000
      5      -0.9133      1.00000
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      8       3.9523     -0.00000
      9       4.5247     -0.00000
     10       6.7211     -0.00000
     11       7.1651     -0.00000
     12       8.0715     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8919      1.00000
      2      -7.4951      1.00000
      3      -5.5102      1.00000
      4      -2.5998      1.00000
      5       0.5907      1.00000
      6       4.2818     -0.00000
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      8       6.1689     -0.00000
      9       6.8388     -0.00000
     10       7.1927     -0.00000
     11       7.3285     -0.00000
     12       8.7152      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8919      1.00000
      2      -7.4951      1.00000
      3      -5.5102      1.00000
      4      -2.5998      1.00000
      5       0.5907      1.00000
      6       4.2818     -0.00000
      7       5.7127     -0.00000
      8       6.1689     -0.00000
      9       6.8388     -0.00000
     10       7.1927     -0.00000
     11       7.3285     -0.00000
     12       8.7152      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8919      1.00000
      2      -7.4951      1.00000
      3      -5.5102      1.00000
      4      -2.5998      1.00000
      5       0.5907      1.00000
      6       4.2818     -0.00000
      7       5.7127     -0.00000
      8       6.1689     -0.00000
      9       6.8388     -0.00000
     10       7.1927     -0.00000
     11       7.3285     -0.00000
     12       8.7152      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4306      1.00000
      2      -6.0261      1.00000
      3      -4.0388      1.00000
      4      -1.1488      1.00000
      5       1.7954      1.00000
      6       2.7582      0.31271
      7       4.0406     -0.00000
      8       4.7950     -0.00000
      9       5.6882     -0.00000
     10       5.9765     -0.00000
     11       6.6597     -0.00000
     12       7.7845     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4306      1.00000
      2      -6.0261      1.00000
      3      -4.0388      1.00000
      4      -1.1488      1.00000
      5       1.7954      1.00000
      6       2.7582      0.31271
      7       4.0406     -0.00000
      8       4.7950     -0.00000
      9       5.6882     -0.00000
     10       5.9765     -0.00000
     11       6.6597     -0.00000
     12       7.7845     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4306      1.00000
      2      -6.0261      1.00000
      3      -4.0388      1.00000
      4      -1.1488      1.00000
      5       1.7954      1.00000
      6       2.7582      0.31271
      7       4.0406     -0.00000
      8       4.7950     -0.00000
      9       5.6882     -0.00000
     10       5.9765     -0.00000
     11       6.6597     -0.00000
     12       7.7845     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4306      1.00000
      2      -6.0261      1.00000
      3      -4.0388      1.00000
      4      -1.1488      1.00000
      5       1.7954      1.00000
      6       2.7582      0.31271
      7       4.0406     -0.00000
      8       4.7950     -0.00000
      9       5.6882     -0.00000
     10       5.9765     -0.00000
     11       6.6597     -0.00000
     12       7.7845     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4306      1.00000
      2      -6.0261      1.00000
      3      -4.0388      1.00000
      4      -1.1488      1.00000
      5       1.7954      1.00000
      6       2.7582      0.31271
      7       4.0406     -0.00000
      8       4.7950     -0.00000
      9       5.6882     -0.00000
     10       5.9765     -0.00000
     11       6.6597     -0.00000
     12       7.7845     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4306      1.00000
      2      -6.0261      1.00000
      3      -4.0388      1.00000
      4      -1.1488      1.00000
      5       1.7954      1.00000
      6       2.7582      0.31271
      7       4.0406     -0.00000
      8       4.7950     -0.00000
      9       5.6882     -0.00000
     10       5.9765     -0.00000
     11       6.6597     -0.00000
     12       7.7845     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5465      1.00000
      2      -4.1367      1.00000
      3      -2.1737      1.00000
      4      -0.6021      1.00000
      5       0.4175      1.00000
      6       1.3490      1.00000
      7       2.9328     -0.03338
      8       3.7691     -0.00000
      9       4.4649     -0.00000
     10       5.4414     -0.00000
     11       6.2204     -0.00000
     12       7.6447     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5465      1.00000
      2      -4.1367      1.00000
      3      -2.1737      1.00000
      4      -0.6021      1.00000
      5       0.4175      1.00000
      6       1.3490      1.00000
      7       2.9328     -0.03338
      8       3.7691     -0.00000
      9       4.4649     -0.00000
     10       5.4414     -0.00000
     11       6.2204     -0.00000
     12       7.6447     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5465      1.00000
      2      -4.1367      1.00000
      3      -2.1737      1.00000
      4      -0.6021      1.00000
      5       0.4175      1.00000
      6       1.3490      1.00000
      7       2.9328     -0.03338
      8       3.7691     -0.00000
      9       4.4649     -0.00000
     10       5.4414     -0.00000
     11       6.2204     -0.00000
     12       7.6445     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5465      1.00000
      2      -4.1367      1.00000
      3      -2.1737      1.00000
      4      -0.6021      1.00000
      5       0.4175      1.00000
      6       1.3490      1.00000
      7       2.9328     -0.03338
      8       3.7691     -0.00000
      9       4.4649     -0.00000
     10       5.4414     -0.00000
     11       6.2204     -0.00000
     12       7.6445     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5465      1.00000
      2      -4.1367      1.00000
      3      -2.1737      1.00000
      4      -0.6021      1.00000
      5       0.4175      1.00000
      6       1.3490      1.00000
      7       2.9328     -0.03338
      8       3.7691     -0.00000
      9       4.4649     -0.00000
     10       5.4414     -0.00000
     11       6.2204     -0.00000
     12       7.6446     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5465      1.00000
      2      -4.1367      1.00000
      3      -2.1737      1.00000
      4      -0.6021      1.00000
      5       0.4175      1.00000
      6       1.3490      1.00000
      7       2.9328     -0.03338
      8       3.7691     -0.00000
      9       4.4649     -0.00000
     10       5.4414     -0.00000
     11       6.2204     -0.00000
     12       7.6444     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2644      1.00000
      2      -3.2228      1.00000
      3      -1.8883      1.00000
      4      -1.8477      1.00000
      5      -0.2227      1.00000
      6       0.6623      1.00000
      7       2.9133     -0.02735
      8       3.1545     -0.00379
      9       4.3073     -0.00000
     10       5.6284     -0.00000
     11       5.9983     -0.00000
     12       6.4726     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2644      1.00000
      2      -3.2228      1.00000
      3      -1.8883      1.00000
      4      -1.8477      1.00000
      5      -0.2227      1.00000
      6       0.6623      1.00000
      7       2.9133     -0.02735
      8       3.1545     -0.00379
      9       4.3073     -0.00000
     10       5.6284     -0.00000
     11       5.9983     -0.00000
     12       6.4726     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2644      1.00000
      2      -3.2228      1.00000
      3      -1.8883      1.00000
      4      -1.8477      1.00000
      5      -0.2227      1.00000
      6       0.6623      1.00000
      7       2.9133     -0.02735
      8       3.1545     -0.00379
      9       4.3073     -0.00000
     10       5.6284     -0.00000
     11       5.9983     -0.00000
     12       6.4726     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7563      1.00000
      2      -4.3459      1.00000
      3      -2.3720      1.00000
      4       0.3533      1.00000
      5       1.5588      1.00000
      6       1.8512      1.00000
      7       3.0087     -0.02777
      8       3.2988     -0.00013
      9       4.0410     -0.00000
     10       4.7970     -0.00000
     11       5.6292     -0.00000
     12       7.3428     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7563      1.00000
      2      -4.3459      1.00000
      3      -2.3720      1.00000
      4       0.3533      1.00000
      5       1.5588      1.00000
      6       1.8512      1.00000
      7       3.0087     -0.02777
      8       3.2988     -0.00013
      9       4.0410     -0.00000
     10       4.7970     -0.00000
     11       5.6292     -0.00000
     12       7.3428     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7563      1.00000
      2      -4.3459      1.00000
      3      -2.3720      1.00000
      4       0.3533      1.00000
      5       1.5588      1.00000
      6       1.8512      1.00000
      7       3.0087     -0.02777
      8       3.2988     -0.00013
      9       4.0410     -0.00000
     10       4.7970     -0.00000
     11       5.6292     -0.00000
     12       7.3428     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6614      1.00000
      2      -2.2611      1.00000
      3      -1.1708      1.00000
      4      -0.4579      1.00000
      5       0.3066      1.00000
      6       1.2215      1.00000
      7       2.1284      1.00016
      8       2.2971      1.00645
      9       3.5572     -0.00000
     10       4.8123     -0.00000
     11       5.5080     -0.00000
     12       5.7788     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6614      1.00000
      2      -2.2611      1.00000
      3      -1.1708      1.00000
      4      -0.4579      1.00000
      5       0.3066      1.00000
      6       1.2215      1.00000
      7       2.1284      1.00016
      8       2.2971      1.00645
      9       3.5572     -0.00000
     10       4.8123     -0.00000
     11       5.5080     -0.00000
     12       5.7788     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6614      1.00000
      2      -2.2611      1.00000
      3      -1.1708      1.00000
      4      -0.4579      1.00000
      5       0.3066      1.00000
      6       1.2215      1.00000
      7       2.1284      1.00016
      8       2.2971      1.00645
      9       3.5572     -0.00000
     10       4.8123     -0.00000
     11       5.5080     -0.00000
     12       5.7788     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6614      1.00000
      2      -2.2611      1.00000
      3      -1.1708      1.00000
      4      -0.4579      1.00000
      5       0.3066      1.00000
      6       1.2215      1.00000
      7       2.1284      1.00016
      8       2.2971      1.00645
      9       3.5572     -0.00000
     10       4.8123     -0.00000
     11       5.5080     -0.00000
     12       5.7788     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6614      1.00000
      2      -2.2611      1.00000
      3      -1.1708      1.00000
      4      -0.4579      1.00000
      5       0.3066      1.00000
      6       1.2215      1.00000
      7       2.1284      1.00016
      8       2.2971      1.00645
      9       3.5572     -0.00000
     10       4.8123     -0.00000
     11       5.5080     -0.00000
     12       5.7788     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6614      1.00000
      2      -2.2611      1.00000
      3      -1.1708      1.00000
      4      -0.4579      1.00000
      5       0.3066      1.00000
      6       1.2215      1.00000
      7       2.1284      1.00016
      8       2.2971      1.00645
      9       3.5572     -0.00000
     10       4.8123     -0.00000
     11       5.5080     -0.00000
     12       5.7788     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4245      1.00000
      2      -1.3476      1.00000
      3      -1.3475      1.00000
      4      -0.0703      1.00000
      5      -0.0661      1.00000
      6      -0.0234      1.00000
      7       1.6629      1.00000
      8       1.6631      1.00000
      9       3.1441     -0.00439
     10       4.9329     -0.00000
     11       5.3227     -0.00000
     12       5.3252     -0.00000
 Fermi energy:         2.7071286573

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3905      1.00000
      2     -10.0056      1.00000
      3      -8.0336      1.00000
      4      -5.1555      1.00000
      5      -1.8858      1.00000
      6       2.1626      1.00039
      7       4.5259     -0.00000
      8       6.5275     -0.00000
      9       6.7301     -0.00000
     10      10.8460      0.00000
     11      10.8809      0.00000
     12      15.5003      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1825      1.00000
      2      -9.7967      1.00000
      3      -7.8235      1.00000
      4      -4.9412      1.00000
      5      -1.6762      1.00000
      6       2.3674      1.01825
      7       4.7031     -0.00000
      8       6.7002     -0.00000
      9       6.8988     -0.00000
     10      10.9795      0.00000
     11      11.0095      0.00000
     12      12.5981      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1825      1.00000
      2      -9.7967      1.00000
      3      -7.8235      1.00000
      4      -4.9412      1.00000
      5      -1.6762      1.00000
      6       2.3674      1.01825
      7       4.7031     -0.00000
      8       6.7002     -0.00000
      9       6.8988     -0.00000
     10      10.9795      0.00000
     11      11.0095      0.00000
     12      12.5981      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1825      1.00000
      2      -9.7967      1.00000
      3      -7.8235      1.00000
      4      -4.9412      1.00000
      5      -1.6762      1.00000
      6       2.3674      1.01825
      7       4.7031     -0.00000
      8       6.7002     -0.00000
      9       6.8988     -0.00000
     10      10.9795      0.00000
     11      11.0095      0.00000
     12      12.5981      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5582      1.00000
      2      -9.1698      1.00000
      3      -7.1931      1.00000
      4      -4.2996      1.00000
      5      -1.0501      1.00000
      6       2.9568     -0.03542
      7       5.2231     -0.00000
      8       7.1864     -0.00000
      9       7.3685     -0.00000
     10       9.0876      0.00000
     11      10.0744      0.00000
     12      11.4484      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5582      1.00000
      2      -9.1698      1.00000
      3      -7.1931      1.00000
      4      -4.2996      1.00000
      5      -1.0501      1.00000
      6       2.9568     -0.03542
      7       5.2231     -0.00000
      8       7.1864     -0.00000
      9       7.3685     -0.00000
     10       9.0876      0.00000
     11      10.0744      0.00000
     12      11.4484      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5582      1.00000
      2      -9.1698      1.00000
      3      -7.1931      1.00000
      4      -4.2996      1.00000
      5      -1.0501      1.00000
      6       2.9568     -0.03542
      7       5.2231     -0.00000
      8       7.1864     -0.00000
      9       7.3685     -0.00000
     10       9.0876      0.00000
     11      10.0744      0.00000
     12      11.4484      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5171      1.00000
      2      -8.1237      1.00000
      3      -6.1416      1.00000
      4      -3.2351      1.00000
      5      -0.0195      1.00000
      6       3.8028     -0.00000
      7       5.3795     -0.00000
      8       6.2457     -0.00000
      9       6.7492     -0.00000
     10       8.0970     -0.00000
     11       8.2417      0.00000
     12       8.6252      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5171      1.00000
      2      -8.1237      1.00000
      3      -6.1416      1.00000
      4      -3.2351      1.00000
      5      -0.0195      1.00000
      6       3.8028     -0.00000
      7       5.3795     -0.00000
      8       6.2457     -0.00000
      9       6.7492     -0.00000
     10       8.0970     -0.00000
     11       8.2417      0.00000
     12       8.6252      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5171      1.00000
      2      -8.1237      1.00000
      3      -6.1416      1.00000
      4      -3.2351      1.00000
      5      -0.0195      1.00000
      6       3.8028     -0.00000
      7       5.3795     -0.00000
      8       6.2457     -0.00000
      9       6.7492     -0.00000
     10       8.0970     -0.00000
     11       8.2417      0.00000
     12       8.6252      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0571      1.00000
      2      -6.6562      1.00000
      3      -4.6693      1.00000
      4      -1.7705      1.00000
      5       1.2125      1.00000
      6       2.1705      1.00043
      7       3.4701     -0.00000
      8       5.2385     -0.00000
      9       5.4398     -0.00000
     10       7.3837     -0.00000
     11       7.9124     -0.00000
     12       9.2730      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0571      1.00000
      2      -6.6562      1.00000
      3      -4.6693      1.00000
      4      -1.7705      1.00000
      5       1.2125      1.00000
      6       2.1705      1.00043
      7       3.4701     -0.00000
      8       5.2385     -0.00000
      9       5.4398     -0.00000
     10       7.3837     -0.00000
     11       7.9124     -0.00000
     12       9.3240      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0571      1.00000
      2      -6.6562      1.00000
      3      -4.6693      1.00000
      4      -1.7705      1.00000
      5       1.2125      1.00000
      6       2.1705      1.00043
      7       3.4701     -0.00000
      8       5.2385     -0.00000
      9       5.4398     -0.00000
     10       7.3837     -0.00000
     11       7.9124     -0.00000
     12       9.2747      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1746      1.00000
      2      -4.7670      1.00000
      3      -2.7968      1.00000
      4      -1.2175      1.00000
      5      -0.1822      1.00000
      6       0.7520      1.00000
      7       2.3849      1.02199
      8       3.3982     -0.00001
      9       5.1249     -0.00000
     10       6.9447     -0.00000
     11       7.9026     -0.00000
     12       9.2376      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1746      1.00000
      2      -4.7670      1.00000
      3      -2.7968      1.00000
      4      -1.2175      1.00000
      5      -0.1822      1.00000
      6       0.7520      1.00000
      7       2.3849      1.02199
      8       3.3982     -0.00001
      9       5.1249     -0.00000
     10       6.9447     -0.00000
     11       7.9026     -0.00000
     12       8.9378      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1746      1.00000
      2      -4.7670      1.00000
      3      -2.7968      1.00000
      4      -1.2175      1.00000
      5      -0.1822      1.00000
      6       0.7520      1.00000
      7       2.3849      1.02199
      8       3.3982     -0.00001
      9       5.1249     -0.00000
     10       6.9447     -0.00000
     11       7.9026     -0.00000
     12       8.9845      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8888      1.00000
      2      -3.8530      1.00000
      3      -2.5207      1.00000
      4      -2.4617      1.00000
      5      -0.8222      1.00000
      6       0.0411      1.00000
      7       2.4239      1.03089
      8       2.8011      0.15749
      9       5.2788     -0.00000
     10       5.7315     -0.00000
     11       8.5474      0.00000
     12       9.0744      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8888      1.00000
      2      -3.8530      1.00000
      3      -2.5207      1.00000
      4      -2.4617      1.00000
      5      -0.8222      1.00000
      6       0.0411      1.00000
      7       2.4239      1.03089
      8       2.8011      0.15749
      9       5.2788     -0.00000
     10       5.7315     -0.00000
     11       8.5474      0.00000
     12       9.0746      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8888      1.00000
      2      -3.8530      1.00000
      3      -2.5207      1.00000
      4      -2.4617      1.00000
      5      -0.8222      1.00000
      6       0.0411      1.00000
      7       2.4239      1.03089
      8       2.8011      0.15749
      9       5.2788     -0.00000
     10       5.7315     -0.00000
     11       8.5474      0.00000
     12       9.0743      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7663      1.00000
      2      -9.3788      1.00000
      3      -7.4032      1.00000
      4      -4.5132      1.00000
      5      -1.2584      1.00000
      6       2.7647      0.27304
      7       5.0527     -0.00000
      8       7.0379     -0.00000
      9       7.2240     -0.00000
     10      10.7155      0.00000
     11      10.7925      0.00000
     12      11.4161      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7663      1.00000
      2      -9.3788      1.00000
      3      -7.4032      1.00000
      4      -4.5132      1.00000
      5      -1.2584      1.00000
      6       2.7647      0.27304
      7       5.0527     -0.00000
      8       7.0379     -0.00000
      9       7.2240     -0.00000
     10      10.7155      0.00000
     11      10.7925      0.00000
     12      11.4159      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7663      1.00000
      2      -9.3788      1.00000
      3      -7.4032      1.00000
      4      -4.5132      1.00000
      5      -1.2584      1.00000
      6       2.7647      0.27304
      7       5.0527     -0.00000
      8       7.0379     -0.00000
      9       7.2240     -0.00000
     10      10.7155      0.00000
     11      10.7925      0.00000
     12      11.4181      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9337      1.00000
      2      -8.5423      1.00000
      3      -6.5623      1.00000
      4      -3.6599      1.00000
      5      -0.4284      1.00000
      6       3.5093     -0.00000
      7       5.7066     -0.00000
      8       7.1443     -0.00000
      9       7.7380     -0.00000
     10       8.1613     -0.00000
     11       8.5476      0.00000
     12       9.5488      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9337      1.00000
      2      -8.5423      1.00000
      3      -6.5623      1.00000
      4      -3.6599      1.00000
      5      -0.4284      1.00000
      6       3.5093     -0.00000
      7       5.7066     -0.00000
      8       7.1443     -0.00000
      9       7.7380     -0.00000
     10       8.1613     -0.00000
     11       8.5476      0.00000
     12       9.5488      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9337      1.00000
      2      -8.5423      1.00000
      3      -6.5623      1.00000
      4      -3.6599      1.00000
      5      -0.4284      1.00000
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      9       7.7380     -0.00000
     10       8.1613     -0.00000
     11       8.5476      0.00000
     12       9.5488      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9337      1.00000
      2      -8.5423      1.00000
      3      -6.5623      1.00000
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      9       7.7380     -0.00000
     10       8.1613     -0.00000
     11       8.5476      0.00000
     12       9.5488      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9337      1.00000
      2      -8.5423      1.00000
      3      -6.5623      1.00000
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      8       7.1443     -0.00000
      9       7.7380     -0.00000
     10       8.1613     -0.00000
     11       8.5476      0.00000
     12       9.5488      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9337      1.00000
      2      -8.5423      1.00000
      3      -6.5623      1.00000
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      9       7.7380     -0.00000
     10       8.1613     -0.00000
     11       8.5476      0.00000
     12       9.5488      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6833      1.00000
      2      -7.2855      1.00000
      3      -5.2999      1.00000
      4      -2.3906      1.00000
      5       0.7786      1.00000
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      8       5.3647     -0.00000
      9       6.7214     -0.00000
     10       7.0880     -0.00000
     11       8.1962      0.00000
     12       8.9324      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6833      1.00000
      2      -7.2855      1.00000
      3      -5.2999      1.00000
      4      -2.3906      1.00000
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      9       6.7214     -0.00000
     10       7.0880     -0.00000
     11       8.1962      0.00000
     12       8.9324      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6833      1.00000
      2      -7.2855      1.00000
      3      -5.2999      1.00000
      4      -2.3906      1.00000
      5       0.7786      1.00000
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      8       5.3647     -0.00000
      9       6.7214     -0.00000
     10       7.0880     -0.00000
     11       8.1962      0.00000
     12       8.9324      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6833      1.00000
      2      -7.2855      1.00000
      3      -5.2999      1.00000
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      5       0.7786      1.00000
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      9       6.7214     -0.00000
     10       7.0880     -0.00000
     11       8.1962      0.00000
     12       8.9324      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6833      1.00000
      2      -7.2855      1.00000
      3      -5.2999      1.00000
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      5       0.7786      1.00000
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      8       5.3647     -0.00000
      9       6.7214     -0.00000
     10       7.0880     -0.00000
     11       8.1962      0.00000
     12       8.9324      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6833      1.00000
      2      -7.2855      1.00000
      3      -5.2999      1.00000
      4      -2.3906      1.00000
      5       0.7786      1.00000
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      9       6.7214     -0.00000
     10       7.0880     -0.00000
     11       8.1962      0.00000
     12       8.9324      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0121      1.00000
      2      -5.6063      1.00000
      3      -3.6215      1.00000
      4      -0.7978      1.00000
      5       0.5083      1.00000
      6       1.9376      1.00000
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      8       3.9553     -0.00000
      9       6.0669     -0.00000
     10       6.6548     -0.00000
     11       7.6173     -0.00000
     12       8.3181      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0121      1.00000
      2      -5.6063      1.00000
      3      -3.6215      1.00000
      4      -0.7978      1.00000
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      9       6.0669     -0.00000
     10       6.6548     -0.00000
     11       7.6173     -0.00000
     12       8.3181      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0121      1.00000
      2      -5.6063      1.00000
      3      -3.6215      1.00000
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     10       6.6548     -0.00000
     11       7.6173     -0.00000
     12       8.3181      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0121      1.00000
      2      -5.6063      1.00000
      3      -3.6215      1.00000
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     10       6.6548     -0.00000
     11       7.6173     -0.00000
     12       8.3182      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0121      1.00000
      2      -5.6063      1.00000
      3      -3.6215      1.00000
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     10       6.6548     -0.00000
     11       7.6173     -0.00000
     12       8.3182      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0121      1.00000
      2      -5.6063      1.00000
      3      -3.6215      1.00000
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      8       3.9553     -0.00000
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     10       6.6548     -0.00000
     11       7.6173     -0.00000
     12       8.3181      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9175      1.00000
      2      -3.5124      1.00000
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     10       6.7211     -0.00000
     11       7.1651     -0.00000
     12       8.0715     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9175      1.00000
      2      -3.5124      1.00000
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     10       6.7211     -0.00000
     11       7.1651     -0.00000
     12       8.0715     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9175      1.00000
      2      -3.5124      1.00000
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     10       6.7211     -0.00000
     11       7.1651     -0.00000
     12       8.0715     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9175      1.00000
      2      -3.5124      1.00000
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     10       6.7211     -0.00000
     11       7.1651     -0.00000
     12       8.0715     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9175      1.00000
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      3      -2.4154      1.00000
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     10       6.7211     -0.00000
     11       7.1651     -0.00000
     12       8.0715     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9175      1.00000
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      3      -2.4154      1.00000
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     10       6.7211     -0.00000
     11       7.1651     -0.00000
     12       8.0715     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8919      1.00000
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     10       7.1927     -0.00000
     11       7.3285     -0.00000
     12       8.7152      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8919      1.00000
      2      -7.4951      1.00000
      3      -5.5102      1.00000
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      8       6.1689     -0.00000
      9       6.8388     -0.00000
     10       7.1927     -0.00000
     11       7.3285     -0.00000
     12       8.7152      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8919      1.00000
      2      -7.4951      1.00000
      3      -5.5102      1.00000
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     10       7.1927     -0.00000
     11       7.3285     -0.00000
     12       8.7152      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4306      1.00000
      2      -6.0261      1.00000
      3      -4.0388      1.00000
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     10       5.9765     -0.00000
     11       6.6597     -0.00000
     12       7.7845     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4306      1.00000
      2      -6.0261      1.00000
      3      -4.0388      1.00000
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      9       5.6882     -0.00000
     10       5.9765     -0.00000
     11       6.6597     -0.00000
     12       7.7845     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4306      1.00000
      2      -6.0261      1.00000
      3      -4.0388      1.00000
      4      -1.1488      1.00000
      5       1.7954      1.00000
      6       2.7582      0.31271
      7       4.0406     -0.00000
      8       4.7950     -0.00000
      9       5.6882     -0.00000
     10       5.9765     -0.00000
     11       6.6597     -0.00000
     12       7.7845     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4306      1.00000
      2      -6.0261      1.00000
      3      -4.0388      1.00000
      4      -1.1488      1.00000
      5       1.7954      1.00000
      6       2.7582      0.31271
      7       4.0406     -0.00000
      8       4.7950     -0.00000
      9       5.6882     -0.00000
     10       5.9765     -0.00000
     11       6.6597     -0.00000
     12       7.7845     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4306      1.00000
      2      -6.0261      1.00000
      3      -4.0388      1.00000
      4      -1.1488      1.00000
      5       1.7954      1.00000
      6       2.7582      0.31271
      7       4.0406     -0.00000
      8       4.7950     -0.00000
      9       5.6882     -0.00000
     10       5.9765     -0.00000
     11       6.6597     -0.00000
     12       7.7845     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4306      1.00000
      2      -6.0261      1.00000
      3      -4.0388      1.00000
      4      -1.1488      1.00000
      5       1.7954      1.00000
      6       2.7582      0.31271
      7       4.0406     -0.00000
      8       4.7950     -0.00000
      9       5.6882     -0.00000
     10       5.9765     -0.00000
     11       6.6597     -0.00000
     12       7.7845     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5465      1.00000
      2      -4.1367      1.00000
      3      -2.1737      1.00000
      4      -0.6021      1.00000
      5       0.4175      1.00000
      6       1.3490      1.00000
      7       2.9328     -0.03338
      8       3.7691     -0.00000
      9       4.4649     -0.00000
     10       5.4414     -0.00000
     11       6.2204     -0.00000
     12       7.6449     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5465      1.00000
      2      -4.1367      1.00000
      3      -2.1737      1.00000
      4      -0.6021      1.00000
      5       0.4175      1.00000
      6       1.3490      1.00000
      7       2.9328     -0.03338
      8       3.7691     -0.00000
      9       4.4649     -0.00000
     10       5.4414     -0.00000
     11       6.2204     -0.00000
     12       7.6449     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5465      1.00000
      2      -4.1367      1.00000
      3      -2.1737      1.00000
      4      -0.6021      1.00000
      5       0.4175      1.00000
      6       1.3490      1.00000
      7       2.9328     -0.03338
      8       3.7691     -0.00000
      9       4.4649     -0.00000
     10       5.4414     -0.00000
     11       6.2204     -0.00000
     12       7.6451     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5465      1.00000
      2      -4.1367      1.00000
      3      -2.1737      1.00000
      4      -0.6021      1.00000
      5       0.4175      1.00000
      6       1.3490      1.00000
      7       2.9328     -0.03338
      8       3.7691     -0.00000
      9       4.4649     -0.00000
     10       5.4414     -0.00000
     11       6.2204     -0.00000
     12       7.6450     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5465      1.00000
      2      -4.1367      1.00000
      3      -2.1737      1.00000
      4      -0.6021      1.00000
      5       0.4175      1.00000
      6       1.3490      1.00000
      7       2.9328     -0.03338
      8       3.7691     -0.00000
      9       4.4649     -0.00000
     10       5.4414     -0.00000
     11       6.2204     -0.00000
     12       7.6451     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5465      1.00000
      2      -4.1367      1.00000
      3      -2.1737      1.00000
      4      -0.6021      1.00000
      5       0.4175      1.00000
      6       1.3490      1.00000
      7       2.9328     -0.03338
      8       3.7691     -0.00000
      9       4.4649     -0.00000
     10       5.4414     -0.00000
     11       6.2204     -0.00000
     12       7.6450     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2644      1.00000
      2      -3.2228      1.00000
      3      -1.8883      1.00000
      4      -1.8477      1.00000
      5      -0.2227      1.00000
      6       0.6623      1.00000
      7       2.9133     -0.02735
      8       3.1545     -0.00379
      9       4.3073     -0.00000
     10       5.6284     -0.00000
     11       5.9983     -0.00000
     12       6.4726     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2644      1.00000
      2      -3.2228      1.00000
      3      -1.8883      1.00000
      4      -1.8477      1.00000
      5      -0.2227      1.00000
      6       0.6623      1.00000
      7       2.9133     -0.02735
      8       3.1545     -0.00379
      9       4.3073     -0.00000
     10       5.6284     -0.00000
     11       5.9983     -0.00000
     12       6.4726     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2644      1.00000
      2      -3.2228      1.00000
      3      -1.8883      1.00000
      4      -1.8477      1.00000
      5      -0.2227      1.00000
      6       0.6623      1.00000
      7       2.9133     -0.02735
      8       3.1545     -0.00379
      9       4.3073     -0.00000
     10       5.6284     -0.00000
     11       5.9983     -0.00000
     12       6.4726     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7563      1.00000
      2      -4.3459      1.00000
      3      -2.3720      1.00000
      4       0.3533      1.00000
      5       1.5588      1.00000
      6       1.8512      1.00000
      7       3.0087     -0.02777
      8       3.2988     -0.00013
      9       4.0410     -0.00000
     10       4.7970     -0.00000
     11       5.6292     -0.00000
     12       7.3428     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7563      1.00000
      2      -4.3459      1.00000
      3      -2.3720      1.00000
      4       0.3533      1.00000
      5       1.5588      1.00000
      6       1.8512      1.00000
      7       3.0087     -0.02777
      8       3.2988     -0.00013
      9       4.0410     -0.00000
     10       4.7970     -0.00000
     11       5.6292     -0.00000
     12       7.3428     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7563      1.00000
      2      -4.3459      1.00000
      3      -2.3720      1.00000
      4       0.3533      1.00000
      5       1.5588      1.00000
      6       1.8512      1.00000
      7       3.0087     -0.02777
      8       3.2988     -0.00013
      9       4.0410     -0.00000
     10       4.7970     -0.00000
     11       5.6292     -0.00000
     12       7.3428     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6614      1.00000
      2      -2.2611      1.00000
      3      -1.1708      1.00000
      4      -0.4579      1.00000
      5       0.3066      1.00000
      6       1.2215      1.00000
      7       2.1284      1.00016
      8       2.2971      1.00645
      9       3.5572     -0.00000
     10       4.8123     -0.00000
     11       5.5080     -0.00000
     12       5.7788     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6614      1.00000
      2      -2.2611      1.00000
      3      -1.1708      1.00000
      4      -0.4579      1.00000
      5       0.3066      1.00000
      6       1.2215      1.00000
      7       2.1284      1.00016
      8       2.2971      1.00645
      9       3.5572     -0.00000
     10       4.8123     -0.00000
     11       5.5080     -0.00000
     12       5.7788     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6614      1.00000
      2      -2.2611      1.00000
      3      -1.1708      1.00000
      4      -0.4579      1.00000
      5       0.3066      1.00000
      6       1.2215      1.00000
      7       2.1284      1.00016
      8       2.2971      1.00645
      9       3.5572     -0.00000
     10       4.8123     -0.00000
     11       5.5080     -0.00000
     12       5.7788     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6614      1.00000
      2      -2.2611      1.00000
      3      -1.1708      1.00000
      4      -0.4579      1.00000
      5       0.3066      1.00000
      6       1.2215      1.00000
      7       2.1284      1.00016
      8       2.2971      1.00645
      9       3.5572     -0.00000
     10       4.8123     -0.00000
     11       5.5080     -0.00000
     12       5.7788     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6614      1.00000
      2      -2.2611      1.00000
      3      -1.1708      1.00000
      4      -0.4579      1.00000
      5       0.3066      1.00000
      6       1.2215      1.00000
      7       2.1284      1.00016
      8       2.2971      1.00645
      9       3.5572     -0.00000
     10       4.8123     -0.00000
     11       5.5080     -0.00000
     12       5.7788     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6614      1.00000
      2      -2.2611      1.00000
      3      -1.1708      1.00000
      4      -0.4579      1.00000
      5       0.3066      1.00000
      6       1.2215      1.00000
      7       2.1284      1.00016
      8       2.2971      1.00645
      9       3.5572     -0.00000
     10       4.8123     -0.00000
     11       5.5080     -0.00000
     12       5.7788     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4245      1.00000
      2      -1.3476      1.00000
      3      -1.3475      1.00000
      4      -0.0703      1.00000
      5      -0.0661      1.00000
      6      -0.0234      1.00000
      7       1.6629      1.00000
      8       1.6631      1.00000
      9       3.1441     -0.00439
     10       4.9329     -0.00000
     11       5.3227     -0.00000
     12       5.3252     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.085  13.802   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.802  23.556   0.000  -0.004   0.000   0.000  -0.011   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.011  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.085  13.802  -0.000  -0.002  -0.000  -0.000  -0.007  -0.000
 13.802  23.556  -0.000  -0.004  -0.000  -0.000  -0.011  -0.000
 -0.000  -0.000   1.879   0.000   0.000   5.468   0.000   0.000
 -0.002  -0.004   0.000   1.880  -0.000   0.000   5.471  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000  -0.000   5.468   0.000   0.000  15.774   0.000   0.000
 -0.007  -0.011   0.000   5.471  -0.000   0.000  15.782  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
116.112 -62.017   0.000  -0.186   0.000  -0.000  -0.007  -0.000
-62.017  33.124  -0.000   0.090  -0.000   0.000   0.005   0.000
  0.000  -0.000   2.110   0.000  -0.000  -0.327  -0.000   0.000
 -0.186   0.090   0.000   1.661  -0.000  -0.000  -0.255   0.000
  0.000  -0.000  -0.000  -0.000   2.110   0.000   0.000  -0.327
 -0.000   0.000  -0.327  -0.000   0.000   0.051   0.000  -0.000
 -0.007   0.005  -0.000  -0.255   0.000   0.000   0.039  -0.000
 -0.000   0.000   0.000   0.000  -0.327  -0.000  -0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0014: real time      0.0015
    FORHF :  cpu time    264.7197: real time    266.6082
    FORNL :  cpu time      0.3710: real time      0.3761
    FORCOR:  cpu time      1.8805: real time      1.8914
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.198E-05 0.482E-07 0.157E+03   0.456E-13 0.271E-13 -.156E+03   -.241E-05 -.222E-06 -.110E+01
   0.592E-06 -.271E-05 0.536E+02   -.152E-12 -.912E-13 -.534E+02   -.150E-05 0.325E-05 -.194E+00
   -.601E-06 0.620E-06 -.535E+02   0.155E-12 0.953E-13 0.533E+02   0.229E-06 -.245E-06 0.184E+00
   -.743E-07 0.397E-06 -.157E+03   -.485E-13 -.264E-13 0.156E+03   -.180E-06 -.374E-06 0.113E+01
 -----------------------------------------------------------------------------------------------
   0.120E-05 -.231E-05 -.114E-01   0.721E-15 0.484E-14 -.284E-13   -.387E-05 0.241E-05 0.184E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000     -0.000000      0.033739
      1.42873      0.82488      2.34637        -0.000001      0.000000      0.009850
      2.85746      1.64976      4.62158        -0.000000     -0.000000     -0.019419
      0.00000      0.00000      6.96433         0.000001      0.000000     -0.024171
 -----------------------------------------------------------------------------------
    total drift:                               -0.000003      0.000000      0.008418


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.94512746 eV

  energy  without entropy=      -10.94144486  energy(sigma->0) =      -10.94389993
 
 d Force = 0.1921171E-04[ 0.250E-04, 0.134E-04]  d Energy = 0.2811720E-04-0.891E-05
 d Force =-0.1344382E+00[-0.134E+00,-0.134E+00]  d Ewald  =-0.1344382E+00 0.201E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.8675: real time      1.8787


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.511E-04   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.7485
 eigenvalue spectrum of G is  2.5727  0.9243


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0054: real time      0.0569
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0497: real time      0.0500
    POTLOK:  cpu time      1.8683: real time      1.8803
    EDDIAG:  cpu time    321.0963: real time    323.7499
    CHARGE:  cpu time      0.2011: real time      0.2029
 writing wavefunctions
     LOOP+:  cpu time   2851.4331: real time   2875.0981


--------------------------------------- Iteration     23(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6443: real time      0.6503
    SETDIJ:  cpu time      1.2391: real time      1.2444
    TRIAL :  cpu time    320.9098: real time    323.5166
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2024: real time      0.2042
    --------------------------------------------
      LOOP:  cpu time    323.0059: real time    325.6267

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4602264E-04  (-0.9896824E-04)
 number of electron      12.0000000 magnetization      -0.0000013
 augmentation part       -0.0008838 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.08945006
  -Hartree energ DENC   =      -517.35213042
  -exchange      EXHF   =        26.55593840
  -V(xc)+E(xc)   XCENC  =       -66.87050835
  PAW double counting   =     81261.12886553   -81180.36642458
  entropy T*S    EENTRO =        -0.00368329
  eigenvalues    EBANDS =       -35.03601515
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94507977 eV

  energy without entropy =      -10.94139648  energy(sigma->0) =      -10.94385201
  exchange ACFDT corr.  =        -0.00479625  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6493
    SETDIJ:  cpu time      1.2393: real time      1.2446
    TRIAL :  cpu time    320.8889: real time    323.4806
    CORREC:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.2020: real time      0.2037
    --------------------------------------------
      LOOP:  cpu time    322.9775: real time    325.5821

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4960905E-04  (-0.6762259E-05)
 number of electron      12.0000000 magnetization      -0.0000013
 augmentation part       -0.0008856 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.08945006
  -Hartree energ DENC   =      -517.53263376
  -exchange      EXHF   =        26.55692623
  -V(xc)+E(xc)   XCENC  =       -66.87017517
  PAW double counting   =     81263.41745361   -81182.65505360
  entropy T*S    EENTRO =        -0.00367936
  eigenvalues    EBANDS =       -34.85684663
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94512938 eV

  energy without entropy =      -10.94145002  energy(sigma->0) =      -10.94390293
  exchange ACFDT corr.  =        -0.00479989  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6438: real time      0.6495
    SETDIJ:  cpu time      1.2400: real time      1.2453
    TRIAL :  cpu time    321.0189: real time    323.6333
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2016: real time      0.2033
    --------------------------------------------
      LOOP:  cpu time    323.1078: real time    325.7351

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6875925E-05  (-0.1216306E-04)
 number of electron      12.0000000 magnetization      -0.0000013
 augmentation part       -0.0008850 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.08945006
  -Hartree energ DENC   =      -517.64991189
  -exchange      EXHF   =        26.55762527
  -V(xc)+E(xc)   XCENC  =       -66.86993303
  PAW double counting   =     81265.20399654   -81184.44163540
  entropy T*S    EENTRO =        -0.00367934
  eigenvalues    EBANDS =       -34.74046786
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94512250 eV

  energy without entropy =      -10.94144317  energy(sigma->0) =      -10.94389606
  exchange ACFDT corr.  =        -0.00480216  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6445: real time      0.6501
    SETDIJ:  cpu time      1.2373: real time      1.2428
    TRIAL :  cpu time    320.9758: real time    323.5723
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2015: real time      0.2033
    --------------------------------------------
      LOOP:  cpu time    323.0627: real time    325.6721

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7108829E-05  (-0.1061689E-04)
 number of electron      12.0000000 magnetization      -0.0000013
 augmentation part       -0.0008834 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.08945006
  -Hartree energ DENC   =      -517.63272362
  -exchange      EXHF   =        26.55761064
  -V(xc)+E(xc)   XCENC  =       -66.86992628
  PAW double counting   =     81265.64807747   -81184.88572455
  entropy T*S    EENTRO =        -0.00368086
  eigenvalues    EBANDS =       -34.75764716
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94512961 eV

  energy without entropy =      -10.94144875  energy(sigma->0) =      -10.94390266
  exchange ACFDT corr.  =        -0.00480117  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6438: real time      0.6495
    SETDIJ:  cpu time      1.2376: real time      1.2429
    TRIAL :  cpu time    320.5962: real time    323.1901
    CORREC:  cpu time      0.0032: real time      0.0032
    EDDIAG:  cpu time    321.1566: real time    323.8078
    CHARGE:  cpu time      0.2010: real time      0.2028
    --------------------------------------------
      LOOP:  cpu time    643.8391: real time    649.0970

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4688380E-05  (-0.1650076E-05)
 number of electron      12.0000000 magnetization      -0.0000012
 augmentation part       -0.0008822 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.08945006
  -Hartree energ DENC   =      -517.56401508
  -exchange      EXHF   =        26.55713683
  -V(xc)+E(xc)   XCENC  =       -66.87002438
  PAW double counting   =     81265.52300890   -81184.76064011
  entropy T*S    EENTRO =        -0.00368130
  eigenvalues    EBANDS =       -34.82595228
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94513430 eV

  energy without entropy =      -10.94145300  energy(sigma->0) =      -10.94390720
  exchange ACFDT corr.  =        -0.00479914  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9716


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4521       2 -70.3505       3 -70.3443       4 -70.4402
 
 
 
 E-fermi :   2.7075     XC(G=0):  -4.7710     alpha+bet : -8.1680

 Fermi energy:         2.7074598014

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3978      1.00000
      2     -10.0088      1.00000
      3      -8.0363      1.00000
      4      -5.1581      1.00000
      5      -1.8883      1.00000
      6       2.1613      1.00039
      7       4.5279     -0.00000
      8       6.5298     -0.00000
      9       6.7301     -0.00000
     10      10.8460      0.00000
     11      10.8814      0.00000
     12      15.4942      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1898      1.00000
      2      -9.8000      1.00000
      3      -7.8262      1.00000
      4      -4.9437      1.00000
      5      -1.6787      1.00000
      6       2.3660      1.01826
      7       4.7051     -0.00000
      8       6.7025     -0.00000
      9       6.8988     -0.00000
     10      10.9795      0.00000
     11      11.0097      0.00000
     12      12.5908      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1898      1.00000
      2      -9.8000      1.00000
      3      -7.8262      1.00000
      4      -4.9437      1.00000
      5      -1.6787      1.00000
      6       2.3660      1.01826
      7       4.7051     -0.00000
      8       6.7025     -0.00000
      9       6.8988     -0.00000
     10      10.9795      0.00000
     11      11.0097      0.00000
     12      12.5908      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1898      1.00000
      2      -9.8000      1.00000
      3      -7.8262      1.00000
      4      -4.9437      1.00000
      5      -1.6787      1.00000
      6       2.3660      1.01826
      7       4.7051     -0.00000
      8       6.7025     -0.00000
      9       6.8988     -0.00000
     10      10.9795      0.00000
     11      11.0097      0.00000
     12      12.5908      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5656      1.00000
      2      -9.1730      1.00000
      3      -7.1958      1.00000
      4      -4.3021      1.00000
      5      -1.0526      1.00000
      6       2.9555     -0.03542
      7       5.2251     -0.00000
      8       7.1884     -0.00000
      9       7.3685     -0.00000
     10       9.0809      0.00000
     11      10.0713      0.00000
     12      11.4462      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5656      1.00000
      2      -9.1730      1.00000
      3      -7.1958      1.00000
      4      -4.3021      1.00000
      5      -1.0526      1.00000
      6       2.9555     -0.03542
      7       5.2251     -0.00000
      8       7.1884     -0.00000
      9       7.3685     -0.00000
     10       9.0809      0.00000
     11      10.0713      0.00000
     12      11.4460      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5656      1.00000
      2      -9.1730      1.00000
      3      -7.1958      1.00000
      4      -4.3021      1.00000
      5      -1.0526      1.00000
      6       2.9555     -0.03542
      7       5.2251     -0.00000
      8       7.1884     -0.00000
      9       7.3685     -0.00000
     10       9.0809      0.00000
     11      10.0713      0.00000
     12      11.4460      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5245      1.00000
      2      -8.1270      1.00000
      3      -6.1443      1.00000
      4      -3.2377      1.00000
      5      -0.0221      1.00000
      6       3.8010     -0.00000
      7       5.3746     -0.00000
      8       6.2466     -0.00000
      9       6.7457     -0.00000
     10       8.0986     -0.00000
     11       8.2410      0.00000
     12       8.6235      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5245      1.00000
      2      -8.1270      1.00000
      3      -6.1443      1.00000
      4      -3.2377      1.00000
      5      -0.0221      1.00000
      6       3.8010     -0.00000
      7       5.3746     -0.00000
      8       6.2466     -0.00000
      9       6.7457     -0.00000
     10       8.0986     -0.00000
     11       8.2410      0.00000
     12       8.6235      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5245      1.00000
      2      -8.1270      1.00000
      3      -6.1443      1.00000
      4      -3.2377      1.00000
      5      -0.0221      1.00000
      6       3.8010     -0.00000
      7       5.3746     -0.00000
      8       6.2466     -0.00000
      9       6.7457     -0.00000
     10       8.0986     -0.00000
     11       8.2410      0.00000
     12       8.6235      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0645      1.00000
      2      -6.6595      1.00000
      3      -4.6721      1.00000
      4      -1.7732      1.00000
      5       1.2087      1.00000
      6       2.1649      1.00043
      7       3.4671     -0.00000
      8       5.2367     -0.00000
      9       5.4371     -0.00000
     10       7.3856     -0.00000
     11       7.9098     -0.00000
     12       9.3836      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0645      1.00000
      2      -6.6595      1.00000
      3      -4.6721      1.00000
      4      -1.7732      1.00000
      5       1.2087      1.00000
      6       2.1649      1.00043
      7       3.4671     -0.00000
      8       5.2367     -0.00000
      9       5.4371     -0.00000
     10       7.3856     -0.00000
     11       7.9098     -0.00000
     12       9.4335      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0645      1.00000
      2      -6.6595      1.00000
      3      -4.6721      1.00000
      4      -1.7732      1.00000
      5       1.2087      1.00000
      6       2.1649      1.00043
      7       3.4671     -0.00000
      8       5.2367     -0.00000
      9       5.4371     -0.00000
     10       7.3856     -0.00000
     11       7.9098     -0.00000
     12      10.1237      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1820      1.00000
      2      -4.7703      1.00000
      3      -2.7997      1.00000
      4      -1.2247      1.00000
      5      -0.1852      1.00000
      6       0.7495      1.00000
      7       2.3823      1.02191
      8       3.3957     -0.00001
      9       5.1222     -0.00000
     10       6.9433     -0.00000
     11       7.9003     -0.00000
     12       9.5548      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1820      1.00000
      2      -4.7703      1.00000
      3      -2.7997      1.00000
      4      -1.2247      1.00000
      5      -0.1852      1.00000
      6       0.7495      1.00000
      7       2.3823      1.02191
      8       3.3957     -0.00001
      9       5.1222     -0.00000
     10       6.9433     -0.00000
     11       7.9003     -0.00000
     12       9.0894      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1820      1.00000
      2      -4.7703      1.00000
      3      -2.7997      1.00000
      4      -1.2247      1.00000
      5      -0.1852      1.00000
      6       0.7495      1.00000
      7       2.3823      1.02191
      8       3.3957     -0.00001
      9       5.1222     -0.00000
     10       6.9433     -0.00000
     11       7.9003     -0.00000
     12       8.9614      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8962      1.00000
      2      -3.8603      1.00000
      3      -2.5248      1.00000
      4      -2.4643      1.00000
      5      -0.8250      1.00000
      6       0.0386      1.00000
      7       2.4222      1.03079
      8       2.7977      0.15680
      9       5.2767     -0.00000
     10       5.7288     -0.00000
     11       8.5461      0.00000
     12       9.0739      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8962      1.00000
      2      -3.8603      1.00000
      3      -2.5248      1.00000
      4      -2.4643      1.00000
      5      -0.8250      1.00000
      6       0.0386      1.00000
      7       2.4222      1.03079
      8       2.7977      0.15680
      9       5.2767     -0.00000
     10       5.7288     -0.00000
     11       8.5461      0.00000
     12       9.0797      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8962      1.00000
      2      -3.8603      1.00000
      3      -2.5248      1.00000
      4      -2.4643      1.00000
      5      -0.8250      1.00000
      6       0.0386      1.00000
      7       2.4222      1.03079
      8       2.7977      0.15680
      9       5.2767     -0.00000
     10       5.7288     -0.00000
     11       8.5461      0.00000
     12       9.0721      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7737      1.00000
      2      -9.3821      1.00000
      3      -7.4060      1.00000
      4      -4.5157      1.00000
      5      -1.2609      1.00000
      6       2.7634      0.27297
      7       5.0547     -0.00000
      8       7.0401     -0.00000
      9       7.2240     -0.00000
     10      10.7109      0.00000
     11      10.7865      0.00000
     12      11.4131      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7737      1.00000
      2      -9.3821      1.00000
      3      -7.4060      1.00000
      4      -4.5157      1.00000
      5      -1.2609      1.00000
      6       2.7634      0.27297
      7       5.0547     -0.00000
      8       7.0401     -0.00000
      9       7.2240     -0.00000
     10      10.7108      0.00000
     11      10.7865      0.00000
     12      11.4151      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7737      1.00000
      2      -9.3821      1.00000
      3      -7.4060      1.00000
      4      -4.5157      1.00000
      5      -1.2609      1.00000
      6       2.7634      0.27297
      7       5.0547     -0.00000
      8       7.0401     -0.00000
      9       7.2240     -0.00000
     10      10.7109      0.00000
     11      10.7865      0.00000
     12      11.4130      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9411      1.00000
      2      -8.5456      1.00000
      3      -6.5650      1.00000
      4      -3.6625      1.00000
      5      -0.4309      1.00000
      6       3.5079     -0.00000
      7       5.7083     -0.00000
      8       7.1402     -0.00000
      9       7.7391     -0.00000
     10       8.1592     -0.00000
     11       8.5446      0.00000
     12       9.5424      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9411      1.00000
      2      -8.5456      1.00000
      3      -6.5650      1.00000
      4      -3.6625      1.00000
      5      -0.4309      1.00000
      6       3.5079     -0.00000
      7       5.7083     -0.00000
      8       7.1402     -0.00000
      9       7.7391     -0.00000
     10       8.1591     -0.00000
     11       8.5446      0.00000
     12       9.5424      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9411      1.00000
      2      -8.5456      1.00000
      3      -6.5650      1.00000
      4      -3.6625      1.00000
      5      -0.4309      1.00000
      6       3.5079     -0.00000
      7       5.7083     -0.00000
      8       7.1402     -0.00000
      9       7.7391     -0.00000
     10       8.1591     -0.00000
     11       8.5446      0.00000
     12       9.5423      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9411      1.00000
      2      -8.5456      1.00000
      3      -6.5650      1.00000
      4      -3.6625      1.00000
      5      -0.4309      1.00000
      6       3.5079     -0.00000
      7       5.7083     -0.00000
      8       7.1402     -0.00000
      9       7.7391     -0.00000
     10       8.1591     -0.00000
     11       8.5446      0.00000
     12       9.5424      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9411      1.00000
      2      -8.5456      1.00000
      3      -6.5650      1.00000
      4      -3.6625      1.00000
      5      -0.4309      1.00000
      6       3.5079     -0.00000
      7       5.7083     -0.00000
      8       7.1402     -0.00000
      9       7.7391     -0.00000
     10       8.1591     -0.00000
     11       8.5446      0.00000
     12       9.5424      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9411      1.00000
      2      -8.5456      1.00000
      3      -6.5650      1.00000
      4      -3.6625      1.00000
      5      -0.4309      1.00000
      6       3.5079     -0.00000
      7       5.7083     -0.00000
      8       7.1402     -0.00000
      9       7.7391     -0.00000
     10       8.1591     -0.00000
     11       8.5446      0.00000
     12       9.5426      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6906      1.00000
      2      -7.2888      1.00000
      3      -5.3027      1.00000
      4      -2.3932      1.00000
      5       0.7760      1.00000
      6       3.6250     -0.00000
      7       4.7545     -0.00000
      8       5.3613     -0.00000
      9       6.7211     -0.00000
     10       7.0871     -0.00000
     11       8.1916      0.00000
     12       8.9320      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6906      1.00000
      2      -7.2888      1.00000
      3      -5.3027      1.00000
      4      -2.3932      1.00000
      5       0.7760      1.00000
      6       3.6250     -0.00000
      7       4.7545     -0.00000
      8       5.3613     -0.00000
      9       6.7211     -0.00000
     10       7.0871     -0.00000
     11       8.1916      0.00000
     12       8.9320      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6906      1.00000
      2      -7.2888      1.00000
      3      -5.3027      1.00000
      4      -2.3932      1.00000
      5       0.7760      1.00000
      6       3.6250     -0.00000
      7       4.7545     -0.00000
      8       5.3613     -0.00000
      9       6.7211     -0.00000
     10       7.0871     -0.00000
     11       8.1916      0.00000
     12       8.9320      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6906      1.00000
      2      -7.2888      1.00000
      3      -5.3027      1.00000
      4      -2.3932      1.00000
      5       0.7760      1.00000
      6       3.6250     -0.00000
      7       4.7545     -0.00000
      8       5.3613     -0.00000
      9       6.7211     -0.00000
     10       7.0871     -0.00000
     11       8.1916      0.00000
     12       8.9320      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6906      1.00000
      2      -7.2888      1.00000
      3      -5.3027      1.00000
      4      -2.3932      1.00000
      5       0.7760      1.00000
      6       3.6250     -0.00000
      7       4.7545     -0.00000
      8       5.3613     -0.00000
      9       6.7211     -0.00000
     10       7.0871     -0.00000
     11       8.1916      0.00000
     12       8.9320      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6906      1.00000
      2      -7.2888      1.00000
      3      -5.3027      1.00000
      4      -2.3932      1.00000
      5       0.7760      1.00000
      6       3.6250     -0.00000
      7       4.7545     -0.00000
      8       5.3613     -0.00000
      9       6.7211     -0.00000
     10       7.0871     -0.00000
     11       8.1916      0.00000
     12       8.9320      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0195      1.00000
      2      -5.6095      1.00000
      3      -3.6243      1.00000
      4      -0.8009      1.00000
      5       0.5016      1.00000
      6       1.9348      1.00000
      7       2.7128      0.47607
      8       3.9523     -0.00000
      9       6.0647     -0.00000
     10       6.6522     -0.00000
     11       7.6125     -0.00000
     12       8.3213      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0195      1.00000
      2      -5.6095      1.00000
      3      -3.6243      1.00000
      4      -0.8009      1.00000
      5       0.5016      1.00000
      6       1.9348      1.00000
      7       2.7128      0.47607
      8       3.9523     -0.00000
      9       6.0647     -0.00000
     10       6.6522     -0.00000
     11       7.6125     -0.00000
     12       8.3213      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0195      1.00000
      2      -5.6095      1.00000
      3      -3.6243      1.00000
      4      -0.8009      1.00000
      5       0.5016      1.00000
      6       1.9348      1.00000
      7       2.7128      0.47607
      8       3.9523     -0.00000
      9       6.0647     -0.00000
     10       6.6522     -0.00000
     11       7.6125     -0.00000
     12       8.3213      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0195      1.00000
      2      -5.6095      1.00000
      3      -3.6243      1.00000
      4      -0.8009      1.00000
      5       0.5016      1.00000
      6       1.9348      1.00000
      7       2.7128      0.47607
      8       3.9523     -0.00000
      9       6.0647     -0.00000
     10       6.6522     -0.00000
     11       7.6125     -0.00000
     12       8.3213      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0195      1.00000
      2      -5.6095      1.00000
      3      -3.6243      1.00000
      4      -0.8009      1.00000
      5       0.5016      1.00000
      6       1.9348      1.00000
      7       2.7128      0.47607
      8       3.9523     -0.00000
      9       6.0647     -0.00000
     10       6.6522     -0.00000
     11       7.6125     -0.00000
     12       8.3213      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0195      1.00000
      2      -5.6095      1.00000
      3      -3.6243      1.00000
      4      -0.8009      1.00000
      5       0.5016      1.00000
      6       1.9348      1.00000
      7       2.7128      0.47607
      8       3.9523     -0.00000
      9       6.0647     -0.00000
     10       6.6522     -0.00000
     11       7.6125     -0.00000
     12       8.3213      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9248      1.00000
      2      -3.5158      1.00000
      3      -2.4227      1.00000
      4      -1.6668      1.00000
      5      -0.9162      1.00000
      6       0.9850      1.00000
      7       1.7455      1.00000
      8       3.9497     -0.00000
      9       4.5221     -0.00000
     10       6.7177     -0.00000
     11       7.1603     -0.00000
     12       8.0700     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9248      1.00000
      2      -3.5158      1.00000
      3      -2.4227      1.00000
      4      -1.6668      1.00000
      5      -0.9162      1.00000
      6       0.9850      1.00000
      7       1.7455      1.00000
      8       3.9497     -0.00000
      9       4.5221     -0.00000
     10       6.7177     -0.00000
     11       7.1603     -0.00000
     12       8.0700     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9248      1.00000
      2      -3.5158      1.00000
      3      -2.4227      1.00000
      4      -1.6668      1.00000
      5      -0.9162      1.00000
      6       0.9850      1.00000
      7       1.7455      1.00000
      8       3.9497     -0.00000
      9       4.5221     -0.00000
     10       6.7177     -0.00000
     11       7.1603     -0.00000
     12       8.0700     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9248      1.00000
      2      -3.5158      1.00000
      3      -2.4227      1.00000
      4      -1.6668      1.00000
      5      -0.9162      1.00000
      6       0.9850      1.00000
      7       1.7455      1.00000
      8       3.9497     -0.00000
      9       4.5221     -0.00000
     10       6.7177     -0.00000
     11       7.1603     -0.00000
     12       8.0700     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9248      1.00000
      2      -3.5158      1.00000
      3      -2.4227      1.00000
      4      -1.6668      1.00000
      5      -0.9162      1.00000
      6       0.9850      1.00000
      7       1.7455      1.00000
      8       3.9497     -0.00000
      9       4.5221     -0.00000
     10       6.7177     -0.00000
     11       7.1603     -0.00000
     12       8.0700     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9248      1.00000
      2      -3.5158      1.00000
      3      -2.4227      1.00000
      4      -1.6668      1.00000
      5      -0.9162      1.00000
      6       0.9850      1.00000
      7       1.7455      1.00000
      8       3.9497     -0.00000
      9       4.5221     -0.00000
     10       6.7177     -0.00000
     11       7.1603     -0.00000
     12       8.0700     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8992      1.00000
      2      -7.4984      1.00000
      3      -5.5130      1.00000
      4      -2.6024      1.00000
      5       0.5881      1.00000
      6       4.2798     -0.00000
      7       5.7073     -0.00000
      8       6.1631     -0.00000
      9       6.8392     -0.00000
     10       7.1902     -0.00000
     11       7.3246     -0.00000
     12       8.7119      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8992      1.00000
      2      -7.4984      1.00000
      3      -5.5130      1.00000
      4      -2.6024      1.00000
      5       0.5881      1.00000
      6       4.2798     -0.00000
      7       5.7073     -0.00000
      8       6.1631     -0.00000
      9       6.8392     -0.00000
     10       7.1902     -0.00000
     11       7.3246     -0.00000
     12       8.7119      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8992      1.00000
      2      -7.4984      1.00000
      3      -5.5130      1.00000
      4      -2.6024      1.00000
      5       0.5881      1.00000
      6       4.2798     -0.00000
      7       5.7073     -0.00000
      8       6.1631     -0.00000
      9       6.8392     -0.00000
     10       7.1902     -0.00000
     11       7.3246     -0.00000
     12       8.7119      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4379      1.00000
      2      -6.0294      1.00000
      3      -4.0416      1.00000
      4      -1.1515      1.00000
      5       1.7915      1.00000
      6       2.7526      0.31146
      7       4.0376     -0.00000
      8       4.7887     -0.00000
      9       5.6851     -0.00000
     10       5.9752     -0.00000
     11       6.6562     -0.00000
     12       7.7844     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4379      1.00000
      2      -6.0294      1.00000
      3      -4.0416      1.00000
      4      -1.1515      1.00000
      5       1.7915      1.00000
      6       2.7526      0.31146
      7       4.0376     -0.00000
      8       4.7887     -0.00000
      9       5.6851     -0.00000
     10       5.9752     -0.00000
     11       6.6562     -0.00000
     12       7.7844     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4379      1.00000
      2      -6.0294      1.00000
      3      -4.0416      1.00000
      4      -1.1515      1.00000
      5       1.7915      1.00000
      6       2.7526      0.31146
      7       4.0376     -0.00000
      8       4.7887     -0.00000
      9       5.6851     -0.00000
     10       5.9752     -0.00000
     11       6.6562     -0.00000
     12       7.7844     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4379      1.00000
      2      -6.0294      1.00000
      3      -4.0416      1.00000
      4      -1.1515      1.00000
      5       1.7915      1.00000
      6       2.7526      0.31146
      7       4.0376     -0.00000
      8       4.7887     -0.00000
      9       5.6851     -0.00000
     10       5.9752     -0.00000
     11       6.6562     -0.00000
     12       7.7844     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4379      1.00000
      2      -6.0294      1.00000
      3      -4.0416      1.00000
      4      -1.1515      1.00000
      5       1.7915      1.00000
      6       2.7526      0.31146
      7       4.0376     -0.00000
      8       4.7887     -0.00000
      9       5.6851     -0.00000
     10       5.9752     -0.00000
     11       6.6562     -0.00000
     12       7.7844     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4379      1.00000
      2      -6.0294      1.00000
      3      -4.0416      1.00000
      4      -1.1515      1.00000
      5       1.7915      1.00000
      6       2.7526      0.31146
      7       4.0376     -0.00000
      8       4.7887     -0.00000
      9       5.6851     -0.00000
     10       5.9752     -0.00000
     11       6.6562     -0.00000
     12       7.7844     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5538      1.00000
      2      -4.1400      1.00000
      3      -2.1766      1.00000
      4      -0.6093      1.00000
      5       0.4144      1.00000
      6       1.3464      1.00000
      7       2.9302     -0.03331
      8       3.7649     -0.00000
      9       4.4597     -0.00000
     10       5.4385     -0.00000
     11       6.2184     -0.00000
     12       7.6427     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5538      1.00000
      2      -4.1400      1.00000
      3      -2.1766      1.00000
      4      -0.6093      1.00000
      5       0.4144      1.00000
      6       1.3464      1.00000
      7       2.9302     -0.03331
      8       3.7649     -0.00000
      9       4.4597     -0.00000
     10       5.4385     -0.00000
     11       6.2184     -0.00000
     12       7.6427     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5538      1.00000
      2      -4.1400      1.00000
      3      -2.1766      1.00000
      4      -0.6093      1.00000
      5       0.4144      1.00000
      6       1.3464      1.00000
      7       2.9302     -0.03331
      8       3.7649     -0.00000
      9       4.4597     -0.00000
     10       5.4385     -0.00000
     11       6.2184     -0.00000
     12       7.6425     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5538      1.00000
      2      -4.1400      1.00000
      3      -2.1766      1.00000
      4      -0.6093      1.00000
      5       0.4144      1.00000
      6       1.3464      1.00000
      7       2.9302     -0.03331
      8       3.7649     -0.00000
      9       4.4597     -0.00000
     10       5.4385     -0.00000
     11       6.2184     -0.00000
     12       7.6425     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5538      1.00000
      2      -4.1400      1.00000
      3      -2.1766      1.00000
      4      -0.6093      1.00000
      5       0.4144      1.00000
      6       1.3464      1.00000
      7       2.9302     -0.03331
      8       3.7649     -0.00000
      9       4.4597     -0.00000
     10       5.4385     -0.00000
     11       6.2184     -0.00000
     12       7.6426     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5538      1.00000
      2      -4.1400      1.00000
      3      -2.1766      1.00000
      4      -0.6093      1.00000
      5       0.4144      1.00000
      6       1.3464      1.00000
      7       2.9302     -0.03331
      8       3.7649     -0.00000
      9       4.4597     -0.00000
     10       5.4385     -0.00000
     11       6.2184     -0.00000
     12       7.6424     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2718      1.00000
      2      -3.2302      1.00000
      3      -1.8925      1.00000
      4      -1.8503      1.00000
      5      -0.2255      1.00000
      6       0.6598      1.00000
      7       2.9115     -0.02714
      8       3.1498     -0.00376
      9       4.3016     -0.00000
     10       5.6261     -0.00000
     11       5.9966     -0.00000
     12       6.4696     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2718      1.00000
      2      -3.2302      1.00000
      3      -1.8925      1.00000
      4      -1.8503      1.00000
      5      -0.2255      1.00000
      6       0.6598      1.00000
      7       2.9115     -0.02714
      8       3.1498     -0.00376
      9       4.3016     -0.00000
     10       5.6261     -0.00000
     11       5.9966     -0.00000
     12       6.4696     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2718      1.00000
      2      -3.2302      1.00000
      3      -1.8925      1.00000
      4      -1.8503      1.00000
      5      -0.2255      1.00000
      6       0.6598      1.00000
      7       2.9115     -0.02714
      8       3.1498     -0.00376
      9       4.3016     -0.00000
     10       5.6261     -0.00000
     11       5.9966     -0.00000
     12       6.4696     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7637      1.00000
      2      -4.3492      1.00000
      3      -2.3748      1.00000
      4       0.3499      1.00000
      5       1.5516      1.00000
      6       1.8447      1.00000
      7       3.0066     -0.02783
      8       3.2952     -0.00013
      9       4.0385     -0.00000
     10       4.7943     -0.00000
     11       5.6266     -0.00000
     12       7.3414     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7637      1.00000
      2      -4.3492      1.00000
      3      -2.3748      1.00000
      4       0.3499      1.00000
      5       1.5516      1.00000
      6       1.8447      1.00000
      7       3.0066     -0.02783
      8       3.2952     -0.00013
      9       4.0385     -0.00000
     10       4.7943     -0.00000
     11       5.6266     -0.00000
     12       7.3414     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7637      1.00000
      2      -4.3492      1.00000
      3      -2.3748      1.00000
      4       0.3499      1.00000
      5       1.5516      1.00000
      6       1.8447      1.00000
      7       3.0066     -0.02783
      8       3.2952     -0.00013
      9       4.0385     -0.00000
     10       4.7943     -0.00000
     11       5.6266     -0.00000
     12       7.3414     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6687      1.00000
      2      -2.2645      1.00000
      3      -1.1782      1.00000
      4      -0.4610      1.00000
      5       0.3034      1.00000
      6       1.2141      1.00000
      7       2.1263      1.00016
      8       2.2941      1.00644
      9       3.5546     -0.00000
     10       4.8104     -0.00000
     11       5.5052     -0.00000
     12       5.7764     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6687      1.00000
      2      -2.2645      1.00000
      3      -1.1782      1.00000
      4      -0.4610      1.00000
      5       0.3034      1.00000
      6       1.2141      1.00000
      7       2.1263      1.00016
      8       2.2941      1.00644
      9       3.5546     -0.00000
     10       4.8104     -0.00000
     11       5.5052     -0.00000
     12       5.7764     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6687      1.00000
      2      -2.2645      1.00000
      3      -1.1782      1.00000
      4      -0.4610      1.00000
      5       0.3034      1.00000
      6       1.2141      1.00000
      7       2.1263      1.00016
      8       2.2941      1.00644
      9       3.5546     -0.00000
     10       4.8104     -0.00000
     11       5.5052     -0.00000
     12       5.7764     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6687      1.00000
      2      -2.2645      1.00000
      3      -1.1782      1.00000
      4      -0.4610      1.00000
      5       0.3034      1.00000
      6       1.2141      1.00000
      7       2.1263      1.00016
      8       2.2941      1.00644
      9       3.5546     -0.00000
     10       4.8104     -0.00000
     11       5.5052     -0.00000
     12       5.7764     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6687      1.00000
      2      -2.2645      1.00000
      3      -1.1782      1.00000
      4      -0.4610      1.00000
      5       0.3034      1.00000
      6       1.2141      1.00000
      7       2.1263      1.00016
      8       2.2941      1.00644
      9       3.5546     -0.00000
     10       4.8104     -0.00000
     11       5.5052     -0.00000
     12       5.7764     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6687      1.00000
      2      -2.2645      1.00000
      3      -1.1782      1.00000
      4      -0.4610      1.00000
      5       0.3034      1.00000
      6       1.2141      1.00000
      7       2.1263      1.00016
      8       2.2941      1.00644
      9       3.5546     -0.00000
     10       4.8104     -0.00000
     11       5.5052     -0.00000
     12       5.7764     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4320      1.00000
      2      -1.3553      1.00000
      3      -1.3546      1.00000
      4      -0.0709      1.00000
      5      -0.0708      1.00000
      6      -0.0284      1.00000
      7       1.6579      1.00000
      8       1.6634      1.00000
      9       3.1416     -0.00442
     10       4.9326     -0.00000
     11       5.3181     -0.00000
     12       5.3228     -0.00000
 Fermi energy:         2.7074598014

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3978      1.00000
      2     -10.0088      1.00000
      3      -8.0363      1.00000
      4      -5.1581      1.00000
      5      -1.8883      1.00000
      6       2.1613      1.00039
      7       4.5279     -0.00000
      8       6.5298     -0.00000
      9       6.7301     -0.00000
     10      10.8460      0.00000
     11      10.8814      0.00000
     12      15.4923      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1898      1.00000
      2      -9.8000      1.00000
      3      -7.8262      1.00000
      4      -4.9437      1.00000
      5      -1.6787      1.00000
      6       2.3660      1.01826
      7       4.7051     -0.00000
      8       6.7025     -0.00000
      9       6.8988     -0.00000
     10      10.9795      0.00000
     11      11.0097      0.00000
     12      12.5908      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1898      1.00000
      2      -9.8000      1.00000
      3      -7.8262      1.00000
      4      -4.9437      1.00000
      5      -1.6787      1.00000
      6       2.3660      1.01826
      7       4.7051     -0.00000
      8       6.7025     -0.00000
      9       6.8988     -0.00000
     10      10.9795      0.00000
     11      11.0097      0.00000
     12      12.5908      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1898      1.00000
      2      -9.8000      1.00000
      3      -7.8262      1.00000
      4      -4.9437      1.00000
      5      -1.6787      1.00000
      6       2.3660      1.01826
      7       4.7051     -0.00000
      8       6.7025     -0.00000
      9       6.8988     -0.00000
     10      10.9795      0.00000
     11      11.0097      0.00000
     12      12.5908      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5656      1.00000
      2      -9.1730      1.00000
      3      -7.1958      1.00000
      4      -4.3021      1.00000
      5      -1.0526      1.00000
      6       2.9555     -0.03542
      7       5.2251     -0.00000
      8       7.1884     -0.00000
      9       7.3685     -0.00000
     10       9.0809      0.00000
     11      10.0713      0.00000
     12      11.4460      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5656      1.00000
      2      -9.1730      1.00000
      3      -7.1958      1.00000
      4      -4.3021      1.00000
      5      -1.0526      1.00000
      6       2.9555     -0.03542
      7       5.2251     -0.00000
      8       7.1884     -0.00000
      9       7.3685     -0.00000
     10       9.0809      0.00000
     11      10.0713      0.00000
     12      11.4460      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5656      1.00000
      2      -9.1730      1.00000
      3      -7.1958      1.00000
      4      -4.3021      1.00000
      5      -1.0526      1.00000
      6       2.9555     -0.03542
      7       5.2251     -0.00000
      8       7.1884     -0.00000
      9       7.3685     -0.00000
     10       9.0809      0.00000
     11      10.0713      0.00000
     12      11.4460      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5245      1.00000
      2      -8.1270      1.00000
      3      -6.1443      1.00000
      4      -3.2377      1.00000
      5      -0.0221      1.00000
      6       3.8010     -0.00000
      7       5.3746     -0.00000
      8       6.2466     -0.00000
      9       6.7457     -0.00000
     10       8.0986     -0.00000
     11       8.2410      0.00000
     12       8.6235      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5245      1.00000
      2      -8.1270      1.00000
      3      -6.1443      1.00000
      4      -3.2377      1.00000
      5      -0.0221      1.00000
      6       3.8010     -0.00000
      7       5.3746     -0.00000
      8       6.2466     -0.00000
      9       6.7457     -0.00000
     10       8.0986     -0.00000
     11       8.2410      0.00000
     12       8.6235      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5245      1.00000
      2      -8.1270      1.00000
      3      -6.1443      1.00000
      4      -3.2377      1.00000
      5      -0.0221      1.00000
      6       3.8010     -0.00000
      7       5.3746     -0.00000
      8       6.2466     -0.00000
      9       6.7457     -0.00000
     10       8.0986     -0.00000
     11       8.2410      0.00000
     12       8.6235      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0645      1.00000
      2      -6.6595      1.00000
      3      -4.6721      1.00000
      4      -1.7732      1.00000
      5       1.2087      1.00000
      6       2.1649      1.00043
      7       3.4670     -0.00000
      8       5.2367     -0.00000
      9       5.4371     -0.00000
     10       7.3856     -0.00000
     11       7.9098     -0.00000
     12       9.2738      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0645      1.00000
      2      -6.6595      1.00000
      3      -4.6721      1.00000
      4      -1.7732      1.00000
      5       1.2087      1.00000
      6       2.1649      1.00043
      7       3.4670     -0.00000
      8       5.2367     -0.00000
      9       5.4371     -0.00000
     10       7.3856     -0.00000
     11       7.9098     -0.00000
     12       9.3084      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0645      1.00000
      2      -6.6595      1.00000
      3      -4.6721      1.00000
      4      -1.7732      1.00000
      5       1.2087      1.00000
      6       2.1649      1.00043
      7       3.4670     -0.00000
      8       5.2367     -0.00000
      9       5.4371     -0.00000
     10       7.3856     -0.00000
     11       7.9098     -0.00000
     12       9.2756      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1820      1.00000
      2      -4.7703      1.00000
      3      -2.7997      1.00000
      4      -1.2247      1.00000
      5      -0.1852      1.00000
      6       0.7495      1.00000
      7       2.3823      1.02191
      8       3.3957     -0.00001
      9       5.1222     -0.00000
     10       6.9433     -0.00000
     11       7.9003     -0.00000
     12       9.1582      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1820      1.00000
      2      -4.7703      1.00000
      3      -2.7997      1.00000
      4      -1.2247      1.00000
      5      -0.1852      1.00000
      6       0.7495      1.00000
      7       2.3823      1.02191
      8       3.3957     -0.00001
      9       5.1222     -0.00000
     10       6.9433     -0.00000
     11       7.9003     -0.00000
     12       8.9385      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1820      1.00000
      2      -4.7703      1.00000
      3      -2.7997      1.00000
      4      -1.2247      1.00000
      5      -0.1852      1.00000
      6       0.7495      1.00000
      7       2.3823      1.02191
      8       3.3957     -0.00001
      9       5.1222     -0.00000
     10       6.9433     -0.00000
     11       7.9003     -0.00000
     12       8.9711      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8962      1.00000
      2      -3.8603      1.00000
      3      -2.5248      1.00000
      4      -2.4643      1.00000
      5      -0.8250      1.00000
      6       0.0386      1.00000
      7       2.4222      1.03079
      8       2.7977      0.15680
      9       5.2767     -0.00000
     10       5.7288     -0.00000
     11       8.5461      0.00000
     12       9.0722      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8962      1.00000
      2      -3.8603      1.00000
      3      -2.5248      1.00000
      4      -2.4643      1.00000
      5      -0.8250      1.00000
      6       0.0386      1.00000
      7       2.4222      1.03079
      8       2.7977      0.15681
      9       5.2767     -0.00000
     10       5.7288     -0.00000
     11       8.5461      0.00000
     12       9.0723      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8962      1.00000
      2      -3.8603      1.00000
      3      -2.5248      1.00000
      4      -2.4643      1.00000
      5      -0.8250      1.00000
      6       0.0386      1.00000
      7       2.4222      1.03079
      8       2.7977      0.15680
      9       5.2767     -0.00000
     10       5.7288     -0.00000
     11       8.5461      0.00000
     12       9.0721      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7737      1.00000
      2      -9.3821      1.00000
      3      -7.4060      1.00000
      4      -4.5157      1.00000
      5      -1.2609      1.00000
      6       2.7634      0.27297
      7       5.0547     -0.00000
      8       7.0401     -0.00000
      9       7.2240     -0.00000
     10      10.7109      0.00000
     11      10.7865      0.00000
     12      11.4136      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7737      1.00000
      2      -9.3821      1.00000
      3      -7.4060      1.00000
      4      -4.5157      1.00000
      5      -1.2609      1.00000
      6       2.7634      0.27297
      7       5.0547     -0.00000
      8       7.0401     -0.00000
      9       7.2240     -0.00000
     10      10.7109      0.00000
     11      10.7865      0.00000
     12      11.4134      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7737      1.00000
      2      -9.3821      1.00000
      3      -7.4060      1.00000
      4      -4.5157      1.00000
      5      -1.2609      1.00000
      6       2.7634      0.27297
      7       5.0547     -0.00000
      8       7.0401     -0.00000
      9       7.2240     -0.00000
     10      10.7109      0.00000
     11      10.7865      0.00000
     12      11.4155      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9411      1.00000
      2      -8.5456      1.00000
      3      -6.5650      1.00000
      4      -3.6625      1.00000
      5      -0.4309      1.00000
      6       3.5079     -0.00000
      7       5.7083     -0.00000
      8       7.1402     -0.00000
      9       7.7391     -0.00000
     10       8.1591     -0.00000
     11       8.5446      0.00000
     12       9.5423      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9411      1.00000
      2      -8.5456      1.00000
      3      -6.5650      1.00000
      4      -3.6625      1.00000
      5      -0.4309      1.00000
      6       3.5079     -0.00000
      7       5.7083     -0.00000
      8       7.1402     -0.00000
      9       7.7391     -0.00000
     10       8.1591     -0.00000
     11       8.5446      0.00000
     12       9.5423      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9411      1.00000
      2      -8.5456      1.00000
      3      -6.5650      1.00000
      4      -3.6625      1.00000
      5      -0.4309      1.00000
      6       3.5079     -0.00000
      7       5.7083     -0.00000
      8       7.1402     -0.00000
      9       7.7391     -0.00000
     10       8.1591     -0.00000
     11       8.5446      0.00000
     12       9.5423      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9411      1.00000
      2      -8.5456      1.00000
      3      -6.5650      1.00000
      4      -3.6625      1.00000
      5      -0.4309      1.00000
      6       3.5079     -0.00000
      7       5.7083     -0.00000
      8       7.1402     -0.00000
      9       7.7391     -0.00000
     10       8.1591     -0.00000
     11       8.5446      0.00000
     12       9.5423      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9411      1.00000
      2      -8.5456      1.00000
      3      -6.5650      1.00000
      4      -3.6625      1.00000
      5      -0.4309      1.00000
      6       3.5079     -0.00000
      7       5.7083     -0.00000
      8       7.1402     -0.00000
      9       7.7391     -0.00000
     10       8.1591     -0.00000
     11       8.5446      0.00000
     12       9.5423      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9411      1.00000
      2      -8.5456      1.00000
      3      -6.5650      1.00000
      4      -3.6625      1.00000
      5      -0.4309      1.00000
      6       3.5079     -0.00000
      7       5.7083     -0.00000
      8       7.1402     -0.00000
      9       7.7391     -0.00000
     10       8.1591     -0.00000
     11       8.5446      0.00000
     12       9.5423      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6906      1.00000
      2      -7.2888      1.00000
      3      -5.3027      1.00000
      4      -2.3932      1.00000
      5       0.7760      1.00000
      6       3.6250     -0.00000
      7       4.7545     -0.00000
      8       5.3613     -0.00000
      9       6.7211     -0.00000
     10       7.0871     -0.00000
     11       8.1916      0.00000
     12       8.9297      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6906      1.00000
      2      -7.2888      1.00000
      3      -5.3027      1.00000
      4      -2.3932      1.00000
      5       0.7760      1.00000
      6       3.6250     -0.00000
      7       4.7545     -0.00000
      8       5.3613     -0.00000
      9       6.7211     -0.00000
     10       7.0871     -0.00000
     11       8.1916      0.00000
     12       8.9297      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6906      1.00000
      2      -7.2888      1.00000
      3      -5.3027      1.00000
      4      -2.3932      1.00000
      5       0.7760      1.00000
      6       3.6250     -0.00000
      7       4.7545     -0.00000
      8       5.3613     -0.00000
      9       6.7211     -0.00000
     10       7.0871     -0.00000
     11       8.1916      0.00000
     12       8.9297      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6906      1.00000
      2      -7.2888      1.00000
      3      -5.3027      1.00000
      4      -2.3932      1.00000
      5       0.7760      1.00000
      6       3.6250     -0.00000
      7       4.7545     -0.00000
      8       5.3613     -0.00000
      9       6.7211     -0.00000
     10       7.0871     -0.00000
     11       8.1916      0.00000
     12       8.9297      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6906      1.00000
      2      -7.2888      1.00000
      3      -5.3027      1.00000
      4      -2.3932      1.00000
      5       0.7760      1.00000
      6       3.6250     -0.00000
      7       4.7545     -0.00000
      8       5.3613     -0.00000
      9       6.7211     -0.00000
     10       7.0871     -0.00000
     11       8.1916      0.00000
     12       8.9297      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6906      1.00000
      2      -7.2888      1.00000
      3      -5.3027      1.00000
      4      -2.3932      1.00000
      5       0.7760      1.00000
      6       3.6250     -0.00000
      7       4.7545     -0.00000
      8       5.3613     -0.00000
      9       6.7211     -0.00000
     10       7.0871     -0.00000
     11       8.1916      0.00000
     12       8.9297      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0195      1.00000
      2      -5.6095      1.00000
      3      -3.6243      1.00000
      4      -0.8009      1.00000
      5       0.5016      1.00000
      6       1.9348      1.00000
      7       2.7128      0.47608
      8       3.9523     -0.00000
      9       6.0647     -0.00000
     10       6.6522     -0.00000
     11       7.6124     -0.00000
     12       8.3186      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0195      1.00000
      2      -5.6095      1.00000
      3      -3.6243      1.00000
      4      -0.8009      1.00000
      5       0.5016      1.00000
      6       1.9348      1.00000
      7       2.7128      0.47608
      8       3.9523     -0.00000
      9       6.0647     -0.00000
     10       6.6522     -0.00000
     11       7.6124     -0.00000
     12       8.3186      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0195      1.00000
      2      -5.6095      1.00000
      3      -3.6243      1.00000
      4      -0.8009      1.00000
      5       0.5016      1.00000
      6       1.9348      1.00000
      7       2.7128      0.47608
      8       3.9523     -0.00000
      9       6.0647     -0.00000
     10       6.6522     -0.00000
     11       7.6124     -0.00000
     12       8.3186      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0195      1.00000
      2      -5.6095      1.00000
      3      -3.6243      1.00000
      4      -0.8009      1.00000
      5       0.5016      1.00000
      6       1.9348      1.00000
      7       2.7128      0.47608
      8       3.9523     -0.00000
      9       6.0647     -0.00000
     10       6.6522     -0.00000
     11       7.6124     -0.00000
     12       8.3186      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0195      1.00000
      2      -5.6095      1.00000
      3      -3.6243      1.00000
      4      -0.8009      1.00000
      5       0.5016      1.00000
      6       1.9348      1.00000
      7       2.7128      0.47608
      8       3.9523     -0.00000
      9       6.0647     -0.00000
     10       6.6522     -0.00000
     11       7.6124     -0.00000
     12       8.3186      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0195      1.00000
      2      -5.6095      1.00000
      3      -3.6243      1.00000
      4      -0.8009      1.00000
      5       0.5016      1.00000
      6       1.9348      1.00000
      7       2.7128      0.47608
      8       3.9523     -0.00000
      9       6.0647     -0.00000
     10       6.6522     -0.00000
     11       7.6124     -0.00000
     12       8.3186      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9248      1.00000
      2      -3.5158      1.00000
      3      -2.4227      1.00000
      4      -1.6668      1.00000
      5      -0.9162      1.00000
      6       0.9850      1.00000
      7       1.7455      1.00000
      8       3.9497     -0.00000
      9       4.5221     -0.00000
     10       6.7177     -0.00000
     11       7.1603     -0.00000
     12       8.0700     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9248      1.00000
      2      -3.5158      1.00000
      3      -2.4227      1.00000
      4      -1.6668      1.00000
      5      -0.9162      1.00000
      6       0.9850      1.00000
      7       1.7455      1.00000
      8       3.9497     -0.00000
      9       4.5221     -0.00000
     10       6.7177     -0.00000
     11       7.1603     -0.00000
     12       8.0700     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9248      1.00000
      2      -3.5158      1.00000
      3      -2.4227      1.00000
      4      -1.6668      1.00000
      5      -0.9162      1.00000
      6       0.9850      1.00000
      7       1.7455      1.00000
      8       3.9497     -0.00000
      9       4.5221     -0.00000
     10       6.7177     -0.00000
     11       7.1603     -0.00000
     12       8.0700     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9248      1.00000
      2      -3.5158      1.00000
      3      -2.4227      1.00000
      4      -1.6668      1.00000
      5      -0.9162      1.00000
      6       0.9850      1.00000
      7       1.7455      1.00000
      8       3.9497     -0.00000
      9       4.5221     -0.00000
     10       6.7177     -0.00000
     11       7.1603     -0.00000
     12       8.0700     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9248      1.00000
      2      -3.5158      1.00000
      3      -2.4227      1.00000
      4      -1.6668      1.00000
      5      -0.9162      1.00000
      6       0.9850      1.00000
      7       1.7455      1.00000
      8       3.9497     -0.00000
      9       4.5221     -0.00000
     10       6.7177     -0.00000
     11       7.1603     -0.00000
     12       8.0700     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9248      1.00000
      2      -3.5158      1.00000
      3      -2.4227      1.00000
      4      -1.6668      1.00000
      5      -0.9162      1.00000
      6       0.9850      1.00000
      7       1.7455      1.00000
      8       3.9497     -0.00000
      9       4.5221     -0.00000
     10       6.7177     -0.00000
     11       7.1603     -0.00000
     12       8.0700     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8992      1.00000
      2      -7.4984      1.00000
      3      -5.5130      1.00000
      4      -2.6024      1.00000
      5       0.5881      1.00000
      6       4.2798     -0.00000
      7       5.7073     -0.00000
      8       6.1631     -0.00000
      9       6.8392     -0.00000
     10       7.1902     -0.00000
     11       7.3246     -0.00000
     12       8.7119      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8992      1.00000
      2      -7.4984      1.00000
      3      -5.5130      1.00000
      4      -2.6024      1.00000
      5       0.5881      1.00000
      6       4.2798     -0.00000
      7       5.7073     -0.00000
      8       6.1631     -0.00000
      9       6.8392     -0.00000
     10       7.1902     -0.00000
     11       7.3246     -0.00000
     12       8.7119      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8992      1.00000
      2      -7.4984      1.00000
      3      -5.5130      1.00000
      4      -2.6024      1.00000
      5       0.5881      1.00000
      6       4.2798     -0.00000
      7       5.7073     -0.00000
      8       6.1631     -0.00000
      9       6.8392     -0.00000
     10       7.1902     -0.00000
     11       7.3246     -0.00000
     12       8.7119      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4379      1.00000
      2      -6.0294      1.00000
      3      -4.0416      1.00000
      4      -1.1515      1.00000
      5       1.7915      1.00000
      6       2.7526      0.31147
      7       4.0376     -0.00000
      8       4.7887     -0.00000
      9       5.6851     -0.00000
     10       5.9752     -0.00000
     11       6.6562     -0.00000
     12       7.7844     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4379      1.00000
      2      -6.0294      1.00000
      3      -4.0416      1.00000
      4      -1.1515      1.00000
      5       1.7915      1.00000
      6       2.7526      0.31146
      7       4.0376     -0.00000
      8       4.7887     -0.00000
      9       5.6851     -0.00000
     10       5.9752     -0.00000
     11       6.6562     -0.00000
     12       7.7844     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4379      1.00000
      2      -6.0294      1.00000
      3      -4.0416      1.00000
      4      -1.1515      1.00000
      5       1.7915      1.00000
      6       2.7526      0.31146
      7       4.0376     -0.00000
      8       4.7887     -0.00000
      9       5.6851     -0.00000
     10       5.9752     -0.00000
     11       6.6562     -0.00000
     12       7.7844     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4379      1.00000
      2      -6.0294      1.00000
      3      -4.0416      1.00000
      4      -1.1515      1.00000
      5       1.7915      1.00000
      6       2.7526      0.31147
      7       4.0376     -0.00000
      8       4.7887     -0.00000
      9       5.6851     -0.00000
     10       5.9752     -0.00000
     11       6.6562     -0.00000
     12       7.7844     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4379      1.00000
      2      -6.0294      1.00000
      3      -4.0416      1.00000
      4      -1.1515      1.00000
      5       1.7915      1.00000
      6       2.7526      0.31146
      7       4.0376     -0.00000
      8       4.7887     -0.00000
      9       5.6851     -0.00000
     10       5.9752     -0.00000
     11       6.6562     -0.00000
     12       7.7844     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4379      1.00000
      2      -6.0294      1.00000
      3      -4.0416      1.00000
      4      -1.1515      1.00000
      5       1.7915      1.00000
      6       2.7526      0.31146
      7       4.0376     -0.00000
      8       4.7887     -0.00000
      9       5.6851     -0.00000
     10       5.9752     -0.00000
     11       6.6562     -0.00000
     12       7.7844     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5538      1.00000
      2      -4.1400      1.00000
      3      -2.1766      1.00000
      4      -0.6093      1.00000
      5       0.4144      1.00000
      6       1.3464      1.00000
      7       2.9302     -0.03331
      8       3.7649     -0.00000
      9       4.4597     -0.00000
     10       5.4385     -0.00000
     11       6.2184     -0.00000
     12       7.6429     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5538      1.00000
      2      -4.1400      1.00000
      3      -2.1766      1.00000
      4      -0.6093      1.00000
      5       0.4144      1.00000
      6       1.3464      1.00000
      7       2.9302     -0.03331
      8       3.7649     -0.00000
      9       4.4597     -0.00000
     10       5.4385     -0.00000
     11       6.2184     -0.00000
     12       7.6429     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5538      1.00000
      2      -4.1400      1.00000
      3      -2.1766      1.00000
      4      -0.6093      1.00000
      5       0.4144      1.00000
      6       1.3464      1.00000
      7       2.9302     -0.03331
      8       3.7649     -0.00000
      9       4.4597     -0.00000
     10       5.4385     -0.00000
     11       6.2184     -0.00000
     12       7.6430     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5538      1.00000
      2      -4.1400      1.00000
      3      -2.1766      1.00000
      4      -0.6093      1.00000
      5       0.4144      1.00000
      6       1.3464      1.00000
      7       2.9302     -0.03331
      8       3.7649     -0.00000
      9       4.4597     -0.00000
     10       5.4385     -0.00000
     11       6.2184     -0.00000
     12       7.6430     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5538      1.00000
      2      -4.1400      1.00000
      3      -2.1766      1.00000
      4      -0.6093      1.00000
      5       0.4144      1.00000
      6       1.3464      1.00000
      7       2.9302     -0.03331
      8       3.7649     -0.00000
      9       4.4597     -0.00000
     10       5.4385     -0.00000
     11       6.2184     -0.00000
     12       7.6431     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5538      1.00000
      2      -4.1400      1.00000
      3      -2.1766      1.00000
      4      -0.6093      1.00000
      5       0.4144      1.00000
      6       1.3464      1.00000
      7       2.9302     -0.03331
      8       3.7649     -0.00000
      9       4.4597     -0.00000
     10       5.4385     -0.00000
     11       6.2184     -0.00000
     12       7.6429     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2718      1.00000
      2      -3.2302      1.00000
      3      -1.8925      1.00000
      4      -1.8503      1.00000
      5      -0.2255      1.00000
      6       0.6598      1.00000
      7       2.9115     -0.02714
      8       3.1498     -0.00376
      9       4.3016     -0.00000
     10       5.6261     -0.00000
     11       5.9966     -0.00000
     12       6.4696     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2718      1.00000
      2      -3.2302      1.00000
      3      -1.8925      1.00000
      4      -1.8503      1.00000
      5      -0.2255      1.00000
      6       0.6598      1.00000
      7       2.9115     -0.02714
      8       3.1498     -0.00376
      9       4.3016     -0.00000
     10       5.6261     -0.00000
     11       5.9966     -0.00000
     12       6.4696     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2718      1.00000
      2      -3.2302      1.00000
      3      -1.8925      1.00000
      4      -1.8503      1.00000
      5      -0.2255      1.00000
      6       0.6598      1.00000
      7       2.9115     -0.02714
      8       3.1498     -0.00376
      9       4.3016     -0.00000
     10       5.6261     -0.00000
     11       5.9966     -0.00000
     12       6.4696     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7637      1.00000
      2      -4.3492      1.00000
      3      -2.3748      1.00000
      4       0.3499      1.00000
      5       1.5516      1.00000
      6       1.8447      1.00000
      7       3.0066     -0.02783
      8       3.2951     -0.00013
      9       4.0385     -0.00000
     10       4.7943     -0.00000
     11       5.6266     -0.00000
     12       7.3414     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7637      1.00000
      2      -4.3492      1.00000
      3      -2.3748      1.00000
      4       0.3499      1.00000
      5       1.5516      1.00000
      6       1.8447      1.00000
      7       3.0066     -0.02783
      8       3.2951     -0.00013
      9       4.0385     -0.00000
     10       4.7943     -0.00000
     11       5.6266     -0.00000
     12       7.3414     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7637      1.00000
      2      -4.3492      1.00000
      3      -2.3748      1.00000
      4       0.3499      1.00000
      5       1.5516      1.00000
      6       1.8447      1.00000
      7       3.0066     -0.02783
      8       3.2951     -0.00013
      9       4.0385     -0.00000
     10       4.7943     -0.00000
     11       5.6266     -0.00000
     12       7.3414     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6687      1.00000
      2      -2.2645      1.00000
      3      -1.1782      1.00000
      4      -0.4610      1.00000
      5       0.3034      1.00000
      6       1.2141      1.00000
      7       2.1263      1.00016
      8       2.2941      1.00644
      9       3.5546     -0.00000
     10       4.8104     -0.00000
     11       5.5052     -0.00000
     12       5.7764     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6687      1.00000
      2      -2.2645      1.00000
      3      -1.1782      1.00000
      4      -0.4610      1.00000
      5       0.3034      1.00000
      6       1.2141      1.00000
      7       2.1263      1.00016
      8       2.2941      1.00644
      9       3.5546     -0.00000
     10       4.8104     -0.00000
     11       5.5052     -0.00000
     12       5.7764     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6687      1.00000
      2      -2.2645      1.00000
      3      -1.1782      1.00000
      4      -0.4610      1.00000
      5       0.3034      1.00000
      6       1.2141      1.00000
      7       2.1263      1.00016
      8       2.2941      1.00644
      9       3.5546     -0.00000
     10       4.8104     -0.00000
     11       5.5052     -0.00000
     12       5.7764     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6687      1.00000
      2      -2.2645      1.00000
      3      -1.1782      1.00000
      4      -0.4610      1.00000
      5       0.3034      1.00000
      6       1.2141      1.00000
      7       2.1263      1.00016
      8       2.2941      1.00644
      9       3.5546     -0.00000
     10       4.8104     -0.00000
     11       5.5052     -0.00000
     12       5.7764     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6687      1.00000
      2      -2.2645      1.00000
      3      -1.1782      1.00000
      4      -0.4610      1.00000
      5       0.3034      1.00000
      6       1.2141      1.00000
      7       2.1263      1.00016
      8       2.2941      1.00644
      9       3.5546     -0.00000
     10       4.8104     -0.00000
     11       5.5052     -0.00000
     12       5.7764     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6687      1.00000
      2      -2.2645      1.00000
      3      -1.1782      1.00000
      4      -0.4610      1.00000
      5       0.3034      1.00000
      6       1.2141      1.00000
      7       2.1263      1.00016
      8       2.2941      1.00644
      9       3.5546     -0.00000
     10       4.8104     -0.00000
     11       5.5052     -0.00000
     12       5.7764     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4320      1.00000
      2      -1.3553      1.00000
      3      -1.3546      1.00000
      4      -0.0709      1.00000
      5      -0.0708      1.00000
      6      -0.0284      1.00000
      7       1.6579      1.00000
      8       1.6634      1.00000
      9       3.1416     -0.00442
     10       4.9326     -0.00000
     11       5.3181     -0.00000
     12       5.3228     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.085  13.803   0.000  -0.002  -0.000   0.000  -0.007  -0.000
 13.803  23.557   0.000  -0.004  -0.000   0.000  -0.011  -0.000
  0.000   0.000   1.879   0.000   0.000   5.468   0.000   0.000
 -0.002  -0.004   0.000   1.880  -0.000   0.000   5.471  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468   0.000   0.000  15.774   0.000   0.000
 -0.007  -0.011   0.000   5.471  -0.000   0.000  15.782  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.085  13.803   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.803  23.557   0.000  -0.004   0.000   0.000  -0.011   0.000
  0.000   0.000   1.879   0.000   0.000   5.468   0.000   0.000
 -0.002  -0.004   0.000   1.880  -0.000   0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468   0.000   0.000  15.774   0.000   0.000
 -0.007  -0.011   0.000   5.471  -0.000   0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
116.107 -62.014   0.000  -0.189  -0.000  -0.000  -0.007   0.000
-62.014  33.122  -0.000   0.092   0.000   0.000   0.005  -0.000
  0.000  -0.000   2.110  -0.000  -0.000  -0.327   0.000   0.000
 -0.189   0.092  -0.000   1.661  -0.000   0.000  -0.255   0.000
 -0.000   0.000  -0.000  -0.000   2.110   0.000   0.000  -0.327
 -0.000   0.000  -0.327   0.000   0.000   0.051  -0.000  -0.000
 -0.007   0.005   0.000  -0.255   0.000  -0.000   0.039  -0.000
  0.000  -0.000   0.000   0.000  -0.327  -0.000  -0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0014: real time      0.0015
    FORHF :  cpu time    263.8601: real time    265.7159
    FORNL :  cpu time      0.3721: real time      0.3772
    FORCOR:  cpu time      1.8766: real time      1.8875
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.306E-06 -.364E-07 0.157E+03   0.449E-13 0.271E-13 -.156E+03   0.170E-06 -.594E-07 -.110E+01
   0.568E-06 0.184E-05 0.536E+02   -.150E-12 -.858E-13 -.534E+02   -.110E-05 -.225E-05 -.197E+00
   0.299E-05 -.113E-05 -.535E+02   0.153E-12 0.903E-13 0.533E+02   -.318E-05 0.157E-05 0.182E+00
   0.127E-05 0.233E-06 -.157E+03   -.473E-13 -.267E-13 0.156E+03   -.167E-05 -.975E-07 0.112E+01
 -----------------------------------------------------------------------------------------------
   0.468E-05 0.870E-06 -.838E-02   0.721E-15 0.484E-14 0.000E+00   -.578E-05 -.833E-06 0.953E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000     -0.000000      0.020427
      1.42873      0.82488      2.34637        -0.000000     -0.000000     -0.000935
      2.85746      1.64976      4.62157        -0.000000      0.000000     -0.009333
      0.00000      0.00000      6.96431         0.000000      0.000000     -0.010158
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000000      0.001829


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.94513430 eV

  energy  without entropy=      -10.94145300  energy(sigma->0) =      -10.94390720
 
 d Force = 0.4857835E-06[ 0.296E-06, 0.675E-06]  d Energy = 0.6840681E-05-0.635E-05
 d Force =-0.3270553E-02[-0.327E-02,-0.327E-02]  d Ewald  =-0.3270553E-02-0.853E-12


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.8725: real time      1.8836


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.922E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.0190
 eigenvalue spectrum of G is  0.0190


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0054: real time      0.1864
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0495: real time      0.0498
    POTLOK:  cpu time      1.8738: real time      1.8859
    EDDIAG:  cpu time    321.1487: real time    323.8163
    CHARGE:  cpu time      0.2014: real time      0.2037
 writing wavefunctions
     LOOP+:  cpu time   2527.9952: real time   2548.8754


--------------------------------------- Iteration     24(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6446: real time      0.6502
    SETDIJ:  cpu time      1.2337: real time      1.2392
    TRIAL :  cpu time    320.9809: real time    323.5958
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2015: real time      0.2033
    --------------------------------------------
      LOOP:  cpu time    323.0709: real time    325.6994

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9072700E-04  (-0.1784278E-03)
 number of electron      12.0000000 magnetization      -0.0000010
 augmentation part       -0.0008784 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.10231562
  -Hartree energ DENC   =      -517.87186209
  -exchange      EXHF   =        26.55917672
  -V(xc)+E(xc)   XCENC  =       -66.86933462
  PAW double counting   =     81272.06721490   -81191.30489413
  entropy T*S    EENTRO =        -0.00367107
  eigenvalues    EBANDS =       -34.53342588
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94503888 eV

  energy without entropy =      -10.94136782  energy(sigma->0) =      -10.94381520
  exchange ACFDT corr.  =        -0.00480226  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6493
    SETDIJ:  cpu time      1.2254: real time      1.2306
    TRIAL :  cpu time    320.9468: real time    323.5564
    CORREC:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.2011: real time      0.2029
    --------------------------------------------
      LOOP:  cpu time    323.0205: real time    325.6429

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8939784E-04  (-0.1108849E-04)
 number of electron      12.0000000 magnetization      -0.0000009
 augmentation part       -0.0008756 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.10231562
  -Hartree energ DENC   =      -517.62367721
  -exchange      EXHF   =        26.55781186
  -V(xc)+E(xc)   XCENC  =       -66.86979326
  PAW double counting   =     81269.28343179   -81188.52104784
  entropy T*S    EENTRO =        -0.00367582
  eigenvalues    EBANDS =       -34.77993132
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94512828 eV

  energy without entropy =      -10.94145246  energy(sigma->0) =      -10.94390301
  exchange ACFDT corr.  =        -0.00489183  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6491
    SETDIJ:  cpu time      1.2322: real time      1.2375
    TRIAL :  cpu time    320.5441: real time    323.1613
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2015: real time      0.2033
    --------------------------------------------
      LOOP:  cpu time    322.6249: real time    325.2548

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1333363E-04  (-0.2152439E-04)
 number of electron      12.0000000 magnetization      -0.0000009
 augmentation part       -0.0008757 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.10231562
  -Hartree energ DENC   =      -517.46924020
  -exchange      EXHF   =        26.55691346
  -V(xc)+E(xc)   XCENC  =       -66.87010360
  PAW double counting   =     81267.44064180   -81186.67823212
  entropy T*S    EENTRO =        -0.00367514
  eigenvalues    EBANDS =       -34.93316725
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94511495 eV

  energy without entropy =      -10.94143981  energy(sigma->0) =      -10.94388990
  exchange ACFDT corr.  =        -0.00479256  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6492
    SETDIJ:  cpu time      1.2339: real time      1.2392
    TRIAL :  cpu time    320.9004: real time    323.5233
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2019: real time      0.2037
    --------------------------------------------
      LOOP:  cpu time    322.9832: real time    325.6190

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1301018E-04  (-0.1920918E-04)
 number of electron      12.0000000 magnetization      -0.0000009
 augmentation part       -0.0008776 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.10231562
  -Hartree energ DENC   =      -517.49506986
  -exchange      EXHF   =        26.55694429
  -V(xc)+E(xc)   XCENC  =       -66.87010798
  PAW double counting   =     81267.34799171   -81186.58558830
  entropy T*S    EENTRO =        -0.00367262
  eigenvalues    EBANDS =       -34.90737145
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94512796 eV

  energy without entropy =      -10.94145534  energy(sigma->0) =      -10.94390375
  exchange ACFDT corr.  =        -0.00479289  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6438: real time      0.6495
    SETDIJ:  cpu time      1.2337: real time      1.2395
    TRIAL :  cpu time    321.1953: real time    323.8097
    CORREC:  cpu time      0.0031: real time      0.0031
    EDDIAG:  cpu time    321.0672: real time    323.7302
    CHARGE:  cpu time      0.2007: real time      0.2025
    --------------------------------------------
      LOOP:  cpu time    644.3445: real time    649.6351

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8763411E-05  (-0.2846189E-05)
 number of electron      12.0000000 magnetization      -0.0000009
 augmentation part       -0.0008795 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.10231562
  -Hartree energ DENC   =      -517.58550110
  -exchange      EXHF   =        26.55758263
  -V(xc)+E(xc)   XCENC  =       -66.86998522
  PAW double counting   =     81267.51341353   -81186.75103694
  entropy T*S    EENTRO =        -0.00367162
  eigenvalues    EBANDS =       -34.81745355
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94513672 eV

  energy without entropy =      -10.94146510  energy(sigma->0) =      -10.94391285
  exchange ACFDT corr.  =        -0.00479473  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9082


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4544       2 -70.3487       3 -70.3414       4 -70.4398
 
 
 
 E-fermi :   2.7071     XC(G=0):  -4.7703     alpha+bet : -8.1680

 Fermi energy:         2.7071426939

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3963      1.00000
      2     -10.0088      1.00000
      3      -8.0357      1.00000
      4      -5.1575      1.00000
      5      -1.8877      1.00000
      6       2.1618      1.00039
      7       4.5284     -0.00000
      8       6.5296     -0.00000
      9       6.7320     -0.00000
     10      10.8477      0.00000
     11      10.8816      0.00000
     12      15.4960      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1883      1.00000
      2      -9.7999      1.00000
      3      -7.8256      1.00000
      4      -4.9432      1.00000
      5      -1.6781      1.00000
      6       2.3666      1.01837
      7       4.7057     -0.00000
      8       6.7024     -0.00000
      9       6.9007     -0.00000
     10      10.9805      0.00000
     11      11.0106      0.00000
     12      12.5924      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1883      1.00000
      2      -9.7999      1.00000
      3      -7.8256      1.00000
      4      -4.9432      1.00000
      5      -1.6781      1.00000
      6       2.3666      1.01837
      7       4.7057     -0.00000
      8       6.7024     -0.00000
      9       6.9007     -0.00000
     10      10.9805      0.00000
     11      11.0106      0.00000
     12      12.5924      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1883      1.00000
      2      -9.7999      1.00000
      3      -7.8256      1.00000
      4      -4.9432      1.00000
      5      -1.6781      1.00000
      6       2.3666      1.01837
      7       4.7057     -0.00000
      8       6.7024     -0.00000
      9       6.9007     -0.00000
     10      10.9805      0.00000
     11      11.0106      0.00000
     12      12.5924      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5641      1.00000
      2      -9.1730      1.00000
      3      -7.1952      1.00000
      4      -4.3016      1.00000
      5      -1.0521      1.00000
      6       2.9560     -0.03541
      7       5.2257     -0.00000
      8       7.1883     -0.00000
      9       7.3703     -0.00000
     10       9.0824      0.00000
     11      10.0713      0.00000
     12      11.4459      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5641      1.00000
      2      -9.1730      1.00000
      3      -7.1952      1.00000
      4      -4.3016      1.00000
      5      -1.0521      1.00000
      6       2.9560     -0.03541
      7       5.2257     -0.00000
      8       7.1883     -0.00000
      9       7.3703     -0.00000
     10       9.0824      0.00000
     11      10.0713      0.00000
     12      11.4457      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5641      1.00000
      2      -9.1730      1.00000
      3      -7.1952      1.00000
      4      -4.3016      1.00000
      5      -1.0521      1.00000
      6       2.9560     -0.03541
      7       5.2257     -0.00000
      8       7.1883     -0.00000
      9       7.3703     -0.00000
     10       9.0824      0.00000
     11      10.0713      0.00000
     12      11.4457      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5230      1.00000
      2      -8.1269      1.00000
      3      -6.1438      1.00000
      4      -3.2371      1.00000
      5      -0.0215      1.00000
      6       3.8015     -0.00000
      7       5.3756     -0.00000
      8       6.2474     -0.00000
      9       6.7458     -0.00000
     10       8.0989     -0.00000
     11       8.2420      0.00000
     12       8.6244      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5230      1.00000
      2      -8.1269      1.00000
      3      -6.1438      1.00000
      4      -3.2371      1.00000
      5      -0.0215      1.00000
      6       3.8015     -0.00000
      7       5.3756     -0.00000
      8       6.2474     -0.00000
      9       6.7458     -0.00000
     10       8.0989     -0.00000
     11       8.2420      0.00000
     12       8.6244      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5230      1.00000
      2      -8.1269      1.00000
      3      -6.1438      1.00000
      4      -3.2371      1.00000
      5      -0.0215      1.00000
      6       3.8015     -0.00000
      7       5.3756     -0.00000
      8       6.2474     -0.00000
      9       6.7458     -0.00000
     10       8.0989     -0.00000
     11       8.2420      0.00000
     12       8.6244      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0630      1.00000
      2      -6.6594      1.00000
      3      -4.6715      1.00000
      4      -1.7726      1.00000
      5       1.2095      1.00000
      6       2.1660      1.00043
      7       3.4671     -0.00000
      8       5.2371     -0.00000
      9       5.4377     -0.00000
     10       7.3862     -0.00000
     11       7.9103     -0.00000
     12       9.3485      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0630      1.00000
      2      -6.6594      1.00000
      3      -4.6715      1.00000
      4      -1.7726      1.00000
      5       1.2095      1.00000
      6       2.1660      1.00043
      7       3.4671     -0.00000
      8       5.2371     -0.00000
      9       5.4377     -0.00000
     10       7.3862     -0.00000
     11       7.9103     -0.00000
     12       9.3856      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0630      1.00000
      2      -6.6594      1.00000
      3      -4.6715      1.00000
      4      -1.7726      1.00000
      5       1.2095      1.00000
      6       2.1660      1.00043
      7       3.4671     -0.00000
      8       5.2371     -0.00000
      9       5.4377     -0.00000
     10       7.3862     -0.00000
     11       7.9103     -0.00000
     12      10.0508      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1805      1.00000
      2      -4.7702      1.00000
      3      -2.7991      1.00000
      4      -1.2233      1.00000
      5      -0.1850      1.00000
      6       0.7497      1.00000
      7       2.3828      1.02201
      8       3.3962     -0.00001
      9       5.1227     -0.00000
     10       6.9436     -0.00000
     11       7.9008     -0.00000
     12       9.4911      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1805      1.00000
      2      -4.7702      1.00000
      3      -2.7991      1.00000
      4      -1.2233      1.00000
      5      -0.1850      1.00000
      6       0.7497      1.00000
      7       2.3828      1.02201
      8       3.3962     -0.00001
      9       5.1227     -0.00000
     10       6.9436     -0.00000
     11       7.9008     -0.00000
     12       9.0464      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1805      1.00000
      2      -4.7702      1.00000
      3      -2.7991      1.00000
      4      -1.2233      1.00000
      5      -0.1850      1.00000
      6       0.7497      1.00000
      7       2.3828      1.02201
      8       3.3962     -0.00001
      9       5.1227     -0.00000
     10       6.9436     -0.00000
     11       7.9008     -0.00000
     12       8.9543      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8948      1.00000
      2      -3.8588      1.00000
      3      -2.5246      1.00000
      4      -2.4645      1.00000
      5      -0.8245      1.00000
      6       0.0391      1.00000
      7       2.4225      1.03089
      8       2.7984      0.15647
      9       5.2771     -0.00000
     10       5.7294     -0.00000
     11       8.5464      0.00000
     12       9.0740      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8948      1.00000
      2      -3.8588      1.00000
      3      -2.5246      1.00000
      4      -2.4645      1.00000
      5      -0.8245      1.00000
      6       0.0391      1.00000
      7       2.4225      1.03089
      8       2.7984      0.15647
      9       5.2771     -0.00000
     10       5.7294     -0.00000
     11       8.5464      0.00000
     12       9.0787      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8948      1.00000
      2      -3.8588      1.00000
      3      -2.5246      1.00000
      4      -2.4645      1.00000
      5      -0.8245      1.00000
      6       0.0391      1.00000
      7       2.4225      1.03089
      8       2.7984      0.15647
      9       5.2771     -0.00000
     10       5.7294     -0.00000
     11       8.5464      0.00000
     12       9.0725      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7722      1.00000
      2      -9.3820      1.00000
      3      -7.4054      1.00000
      4      -4.5152      1.00000
      5      -1.2603      1.00000
      6       2.7639      0.27124
      7       5.0553     -0.00000
      8       7.0399     -0.00000
      9       7.2259     -0.00000
     10      10.7120      0.00000
     11      10.7881      0.00000
     12      11.4136      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7722      1.00000
      2      -9.3820      1.00000
      3      -7.4054      1.00000
      4      -4.5152      1.00000
      5      -1.2603      1.00000
      6       2.7639      0.27124
      7       5.0553     -0.00000
      8       7.0399     -0.00000
      9       7.2259     -0.00000
     10      10.7120      0.00000
     11      10.7881      0.00000
     12      11.4156      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7722      1.00000
      2      -9.3820      1.00000
      3      -7.4054      1.00000
      4      -4.5152      1.00000
      5      -1.2603      1.00000
      6       2.7639      0.27124
      7       5.0553     -0.00000
      8       7.0399     -0.00000
      9       7.2259     -0.00000
     10      10.7120      0.00000
     11      10.7881      0.00000
     12      11.4135      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9396      1.00000
      2      -8.5455      1.00000
      3      -6.5645      1.00000
      4      -3.6619      1.00000
      5      -0.4303      1.00000
      6       3.5083     -0.00000
      7       5.7088     -0.00000
      8       7.1414     -0.00000
      9       7.7396     -0.00000
     10       8.1606     -0.00000
     11       8.5447      0.00000
     12       9.5438      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9396      1.00000
      2      -8.5455      1.00000
      3      -6.5645      1.00000
      4      -3.6619      1.00000
      5      -0.4303      1.00000
      6       3.5083     -0.00000
      7       5.7088     -0.00000
      8       7.1414     -0.00000
      9       7.7396     -0.00000
     10       8.1606     -0.00000
     11       8.5447      0.00000
     12       9.5438      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9396      1.00000
      2      -8.5455      1.00000
      3      -6.5645      1.00000
      4      -3.6619      1.00000
      5      -0.4303      1.00000
      6       3.5083     -0.00000
      7       5.7088     -0.00000
      8       7.1414     -0.00000
      9       7.7396     -0.00000
     10       8.1606     -0.00000
     11       8.5447      0.00000
     12       9.5438      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9396      1.00000
      2      -8.5455      1.00000
      3      -6.5645      1.00000
      4      -3.6619      1.00000
      5      -0.4303      1.00000
      6       3.5083     -0.00000
      7       5.7088     -0.00000
      8       7.1414     -0.00000
      9       7.7396     -0.00000
     10       8.1606     -0.00000
     11       8.5447      0.00000
     12       9.5438      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9396      1.00000
      2      -8.5455      1.00000
      3      -6.5645      1.00000
      4      -3.6619      1.00000
      5      -0.4303      1.00000
      6       3.5083     -0.00000
      7       5.7088     -0.00000
      8       7.1414     -0.00000
      9       7.7396     -0.00000
     10       8.1606     -0.00000
     11       8.5447      0.00000
     12       9.5438      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9396      1.00000
      2      -8.5455      1.00000
      3      -6.5645      1.00000
      4      -3.6619      1.00000
      5      -0.4303      1.00000
      6       3.5083     -0.00000
      7       5.7088     -0.00000
      8       7.1414     -0.00000
      9       7.7396     -0.00000
     10       8.1606     -0.00000
     11       8.5447      0.00000
     12       9.5440      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6892      1.00000
      2      -7.2887      1.00000
      3      -5.3021      1.00000
      4      -2.3926      1.00000
      5       0.7766      1.00000
      6       3.6262     -0.00000
      7       4.7548     -0.00000
      8       5.3616     -0.00000
      9       6.7218     -0.00000
     10       7.0876     -0.00000
     11       8.1929      0.00000
     12       8.9307      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6892      1.00000
      2      -7.2887      1.00000
      3      -5.3021      1.00000
      4      -2.3926      1.00000
      5       0.7766      1.00000
      6       3.6262     -0.00000
      7       4.7548     -0.00000
      8       5.3616     -0.00000
      9       6.7218     -0.00000
     10       7.0876     -0.00000
     11       8.1929      0.00000
     12       8.9307      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6892      1.00000
      2      -7.2887      1.00000
      3      -5.3021      1.00000
      4      -2.3926      1.00000
      5       0.7766      1.00000
      6       3.6262     -0.00000
      7       4.7548     -0.00000
      8       5.3616     -0.00000
      9       6.7218     -0.00000
     10       7.0876     -0.00000
     11       8.1929      0.00000
     12       8.9307      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6892      1.00000
      2      -7.2887      1.00000
      3      -5.3021      1.00000
      4      -2.3926      1.00000
      5       0.7766      1.00000
      6       3.6262     -0.00000
      7       4.7548     -0.00000
      8       5.3616     -0.00000
      9       6.7218     -0.00000
     10       7.0876     -0.00000
     11       8.1929      0.00000
     12       8.9307      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6892      1.00000
      2      -7.2887      1.00000
      3      -5.3021      1.00000
      4      -2.3926      1.00000
      5       0.7766      1.00000
      6       3.6262     -0.00000
      7       4.7548     -0.00000
      8       5.3616     -0.00000
      9       6.7218     -0.00000
     10       7.0876     -0.00000
     11       8.1929      0.00000
     12       8.9307      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6892      1.00000
      2      -7.2887      1.00000
      3      -5.3021      1.00000
      4      -2.3926      1.00000
      5       0.7766      1.00000
      6       3.6262     -0.00000
      7       4.7548     -0.00000
      8       5.3616     -0.00000
      9       6.7218     -0.00000
     10       7.0876     -0.00000
     11       8.1929      0.00000
     12       8.9307      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0180      1.00000
      2      -5.6095      1.00000
      3      -3.6237      1.00000
      4      -0.8003      1.00000
      5       0.5028      1.00000
      6       1.9349      1.00000
      7       2.7132      0.47538
      8       3.9529     -0.00000
      9       6.0652     -0.00000
     10       6.6527     -0.00000
     11       7.6135     -0.00000
     12       8.3213      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0180      1.00000
      2      -5.6095      1.00000
      3      -3.6237      1.00000
      4      -0.8003      1.00000
      5       0.5028      1.00000
      6       1.9349      1.00000
      7       2.7132      0.47538
      8       3.9529     -0.00000
      9       6.0652     -0.00000
     10       6.6527     -0.00000
     11       7.6135     -0.00000
     12       8.3213      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0180      1.00000
      2      -5.6095      1.00000
      3      -3.6237      1.00000
      4      -0.8003      1.00000
      5       0.5028      1.00000
      6       1.9349      1.00000
      7       2.7132      0.47538
      8       3.9529     -0.00000
      9       6.0652     -0.00000
     10       6.6527     -0.00000
     11       7.6135     -0.00000
     12       8.3213      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0180      1.00000
      2      -5.6095      1.00000
      3      -3.6237      1.00000
      4      -0.8003      1.00000
      5       0.5028      1.00000
      6       1.9349      1.00000
      7       2.7132      0.47538
      8       3.9529     -0.00000
      9       6.0652     -0.00000
     10       6.6527     -0.00000
     11       7.6135     -0.00000
     12       8.3213      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0180      1.00000
      2      -5.6095      1.00000
      3      -3.6237      1.00000
      4      -0.8003      1.00000
      5       0.5028      1.00000
      6       1.9349      1.00000
      7       2.7132      0.47538
      8       3.9529     -0.00000
      9       6.0652     -0.00000
     10       6.6527     -0.00000
     11       7.6135     -0.00000
     12       8.3213      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0180      1.00000
      2      -5.6095      1.00000
      3      -3.6237      1.00000
      4      -0.8003      1.00000
      5       0.5028      1.00000
      6       1.9349      1.00000
      7       2.7132      0.47538
      8       3.9529     -0.00000
      9       6.0652     -0.00000
     10       6.6527     -0.00000
     11       7.6135     -0.00000
     12       8.3213      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9234      1.00000
      2      -3.5157      1.00000
      3      -2.4213      1.00000
      4      -1.6663      1.00000
      5      -0.9162      1.00000
      6       0.9854      1.00000
      7       1.7460      1.00000
      8       3.9502     -0.00000
      9       4.5227     -0.00000
     10       6.7184     -0.00000
     11       7.1613     -0.00000
     12       8.0702     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9234      1.00000
      2      -3.5157      1.00000
      3      -2.4213      1.00000
      4      -1.6663      1.00000
      5      -0.9162      1.00000
      6       0.9854      1.00000
      7       1.7460      1.00000
      8       3.9502     -0.00000
      9       4.5227     -0.00000
     10       6.7184     -0.00000
     11       7.1613     -0.00000
     12       8.0702     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9234      1.00000
      2      -3.5157      1.00000
      3      -2.4213      1.00000
      4      -1.6663      1.00000
      5      -0.9162      1.00000
      6       0.9854      1.00000
      7       1.7460      1.00000
      8       3.9502     -0.00000
      9       4.5227     -0.00000
     10       6.7184     -0.00000
     11       7.1613     -0.00000
     12       8.0702     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9234      1.00000
      2      -3.5157      1.00000
      3      -2.4213      1.00000
      4      -1.6663      1.00000
      5      -0.9162      1.00000
      6       0.9854      1.00000
      7       1.7460      1.00000
      8       3.9502     -0.00000
      9       4.5227     -0.00000
     10       6.7184     -0.00000
     11       7.1613     -0.00000
     12       8.0702     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9234      1.00000
      2      -3.5157      1.00000
      3      -2.4213      1.00000
      4      -1.6663      1.00000
      5      -0.9162      1.00000
      6       0.9854      1.00000
      7       1.7460      1.00000
      8       3.9502     -0.00000
      9       4.5227     -0.00000
     10       6.7184     -0.00000
     11       7.1613     -0.00000
     12       8.0702     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9234      1.00000
      2      -3.5157      1.00000
      3      -2.4213      1.00000
      4      -1.6663      1.00000
      5      -0.9162      1.00000
      6       0.9854      1.00000
      7       1.7460      1.00000
      8       3.9502     -0.00000
      9       4.5227     -0.00000
     10       6.7184     -0.00000
     11       7.1613     -0.00000
     12       8.0702     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8977      1.00000
      2      -7.4983      1.00000
      3      -5.5124      1.00000
      4      -2.6019      1.00000
      5       0.5887      1.00000
      6       4.2803     -0.00000
      7       5.7083     -0.00000
      8       6.1643     -0.00000
      9       6.8402     -0.00000
     10       7.1901     -0.00000
     11       7.3248     -0.00000
     12       8.7124      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8977      1.00000
      2      -7.4983      1.00000
      3      -5.5124      1.00000
      4      -2.6019      1.00000
      5       0.5887      1.00000
      6       4.2803     -0.00000
      7       5.7083     -0.00000
      8       6.1643     -0.00000
      9       6.8402     -0.00000
     10       7.1901     -0.00000
     11       7.3248     -0.00000
     12       8.7124      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8977      1.00000
      2      -7.4983      1.00000
      3      -5.5124      1.00000
      4      -2.6019      1.00000
      5       0.5887      1.00000
      6       4.2803     -0.00000
      7       5.7083     -0.00000
      8       6.1643     -0.00000
      9       6.8402     -0.00000
     10       7.1901     -0.00000
     11       7.3248     -0.00000
     12       8.7124      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4364      1.00000
      2      -6.0293      1.00000
      3      -4.0410      1.00000
      4      -1.1510      1.00000
      5       1.7923      1.00000
      6       2.7537      0.31315
      7       4.0376     -0.00000
      8       4.7900     -0.00000
      9       5.6856     -0.00000
     10       5.9753     -0.00000
     11       6.6567     -0.00000
     12       7.7849     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4364      1.00000
      2      -6.0293      1.00000
      3      -4.0410      1.00000
      4      -1.1510      1.00000
      5       1.7923      1.00000
      6       2.7537      0.31315
      7       4.0376     -0.00000
      8       4.7900     -0.00000
      9       5.6856     -0.00000
     10       5.9753     -0.00000
     11       6.6567     -0.00000
     12       7.7849     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4364      1.00000
      2      -6.0293      1.00000
      3      -4.0410      1.00000
      4      -1.1510      1.00000
      5       1.7923      1.00000
      6       2.7537      0.31315
      7       4.0376     -0.00000
      8       4.7900     -0.00000
      9       5.6856     -0.00000
     10       5.9753     -0.00000
     11       6.6567     -0.00000
     12       7.7849     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4364      1.00000
      2      -6.0293      1.00000
      3      -4.0410      1.00000
      4      -1.1510      1.00000
      5       1.7923      1.00000
      6       2.7537      0.31315
      7       4.0376     -0.00000
      8       4.7900     -0.00000
      9       5.6856     -0.00000
     10       5.9753     -0.00000
     11       6.6567     -0.00000
     12       7.7849     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4364      1.00000
      2      -6.0293      1.00000
      3      -4.0410      1.00000
      4      -1.1510      1.00000
      5       1.7923      1.00000
      6       2.7537      0.31315
      7       4.0376     -0.00000
      8       4.7900     -0.00000
      9       5.6856     -0.00000
     10       5.9753     -0.00000
     11       6.6567     -0.00000
     12       7.7849     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4364      1.00000
      2      -6.0293      1.00000
      3      -4.0410      1.00000
      4      -1.1510      1.00000
      5       1.7923      1.00000
      6       2.7537      0.31315
      7       4.0376     -0.00000
      8       4.7900     -0.00000
      9       5.6856     -0.00000
     10       5.9753     -0.00000
     11       6.6567     -0.00000
     12       7.7849     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5524      1.00000
      2      -4.1400      1.00000
      3      -2.1760      1.00000
      4      -0.6079      1.00000
      5       0.4147      1.00000
      6       1.3466      1.00000
      7       2.9307     -0.03339
      8       3.7658     -0.00000
      9       4.4607     -0.00000
     10       5.4387     -0.00000
     11       6.2185     -0.00000
     12       7.6431     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5524      1.00000
      2      -4.1400      1.00000
      3      -2.1760      1.00000
      4      -0.6079      1.00000
      5       0.4147      1.00000
      6       1.3466      1.00000
      7       2.9307     -0.03339
      8       3.7658     -0.00000
      9       4.4607     -0.00000
     10       5.4387     -0.00000
     11       6.2185     -0.00000
     12       7.6430     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5524      1.00000
      2      -4.1400      1.00000
      3      -2.1760      1.00000
      4      -0.6079      1.00000
      5       0.4147      1.00000
      6       1.3466      1.00000
      7       2.9307     -0.03339
      8       3.7658     -0.00000
      9       4.4607     -0.00000
     10       5.4387     -0.00000
     11       6.2185     -0.00000
     12       7.6428     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5524      1.00000
      2      -4.1400      1.00000
      3      -2.1760      1.00000
      4      -0.6079      1.00000
      5       0.4147      1.00000
      6       1.3466      1.00000
      7       2.9307     -0.03339
      8       3.7658     -0.00000
      9       4.4607     -0.00000
     10       5.4387     -0.00000
     11       6.2185     -0.00000
     12       7.6428     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5524      1.00000
      2      -4.1400      1.00000
      3      -2.1760      1.00000
      4      -0.6079      1.00000
      5       0.4147      1.00000
      6       1.3466      1.00000
      7       2.9307     -0.03339
      8       3.7658     -0.00000
      9       4.4607     -0.00000
     10       5.4387     -0.00000
     11       6.2185     -0.00000
     12       7.6429     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5524      1.00000
      2      -4.1400      1.00000
      3      -2.1760      1.00000
      4      -0.6079      1.00000
      5       0.4147      1.00000
      6       1.3466      1.00000
      7       2.9307     -0.03339
      8       3.7658     -0.00000
      9       4.4607     -0.00000
     10       5.4387     -0.00000
     11       6.2185     -0.00000
     12       7.6428     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2704      1.00000
      2      -3.2287      1.00000
      3      -1.8922      1.00000
      4      -1.8505      1.00000
      5      -0.2250      1.00000
      6       0.6603      1.00000
      7       2.9118     -0.02734
      8       3.1508     -0.00377
      9       4.3027     -0.00000
     10       5.6261     -0.00000
     11       5.9969     -0.00000
     12       6.4701     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2704      1.00000
      2      -3.2287      1.00000
      3      -1.8922      1.00000
      4      -1.8505      1.00000
      5      -0.2250      1.00000
      6       0.6603      1.00000
      7       2.9118     -0.02734
      8       3.1508     -0.00377
      9       4.3027     -0.00000
     10       5.6261     -0.00000
     11       5.9969     -0.00000
     12       6.4701     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2704      1.00000
      2      -3.2287      1.00000
      3      -1.8922      1.00000
      4      -1.8505      1.00000
      5      -0.2250      1.00000
      6       0.6603      1.00000
      7       2.9118     -0.02734
      8       3.1508     -0.00377
      9       4.3027     -0.00000
     10       5.6261     -0.00000
     11       5.9969     -0.00000
     12       6.4701     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7622      1.00000
      2      -4.3492      1.00000
      3      -2.3743      1.00000
      4       0.3506      1.00000
      5       1.5530      1.00000
      6       1.8460      1.00000
      7       3.0065     -0.02781
      8       3.2953     -0.00013
      9       4.0389     -0.00000
     10       4.7947     -0.00000
     11       5.6271     -0.00000
     12       7.3417     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7622      1.00000
      2      -4.3492      1.00000
      3      -2.3743      1.00000
      4       0.3506      1.00000
      5       1.5530      1.00000
      6       1.8460      1.00000
      7       3.0065     -0.02781
      8       3.2953     -0.00013
      9       4.0389     -0.00000
     10       4.7947     -0.00000
     11       5.6271     -0.00000
     12       7.3417     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7622      1.00000
      2      -4.3492      1.00000
      3      -2.3743      1.00000
      4       0.3506      1.00000
      5       1.5530      1.00000
      6       1.8460      1.00000
      7       3.0065     -0.02781
      8       3.2953     -0.00013
      9       4.0389     -0.00000
     10       4.7947     -0.00000
     11       5.6271     -0.00000
     12       7.3417     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6673      1.00000
      2      -2.2644      1.00000
      3      -1.1767      1.00000
      4      -0.4605      1.00000
      5       0.3035      1.00000
      6       1.2156      1.00000
      7       2.1266      1.00016
      8       2.2943      1.00643
      9       3.5549     -0.00000
     10       4.8107     -0.00000
     11       5.5058     -0.00000
     12       5.7769     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6673      1.00000
      2      -2.2644      1.00000
      3      -1.1767      1.00000
      4      -0.4605      1.00000
      5       0.3035      1.00000
      6       1.2156      1.00000
      7       2.1266      1.00016
      8       2.2943      1.00643
      9       3.5549     -0.00000
     10       4.8107     -0.00000
     11       5.5058     -0.00000
     12       5.7769     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6673      1.00000
      2      -2.2644      1.00000
      3      -1.1767      1.00000
      4      -0.4605      1.00000
      5       0.3035      1.00000
      6       1.2156      1.00000
      7       2.1266      1.00016
      8       2.2943      1.00643
      9       3.5549     -0.00000
     10       4.8107     -0.00000
     11       5.5058     -0.00000
     12       5.7769     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6673      1.00000
      2      -2.2644      1.00000
      3      -1.1767      1.00000
      4      -0.4605      1.00000
      5       0.3035      1.00000
      6       1.2156      1.00000
      7       2.1266      1.00016
      8       2.2943      1.00643
      9       3.5549     -0.00000
     10       4.8107     -0.00000
     11       5.5058     -0.00000
     12       5.7769     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6673      1.00000
      2      -2.2644      1.00000
      3      -1.1767      1.00000
      4      -0.4605      1.00000
      5       0.3035      1.00000
      6       1.2156      1.00000
      7       2.1266      1.00016
      8       2.2943      1.00643
      9       3.5549     -0.00000
     10       4.8107     -0.00000
     11       5.5058     -0.00000
     12       5.7769     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6673      1.00000
      2      -2.2644      1.00000
      3      -1.1767      1.00000
      4      -0.4605      1.00000
      5       0.3035      1.00000
      6       1.2156      1.00000
      7       2.1266      1.00016
      8       2.2943      1.00643
      9       3.5549     -0.00000
     10       4.8107     -0.00000
     11       5.5058     -0.00000
     12       5.7769     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4306      1.00000
      2      -1.3538      1.00000
      3      -1.3531      1.00000
      4      -0.0717      1.00000
      5      -0.0702      1.00000
      6      -0.0280      1.00000
      7       1.6577      1.00000
      8       1.6645      1.00000
      9       3.1422     -0.00437
     10       4.9327     -0.00000
     11       5.3186     -0.00000
     12       5.3237     -0.00000
 Fermi energy:         2.7071426939

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3963      1.00000
      2     -10.0088      1.00000
      3      -8.0357      1.00000
      4      -5.1575      1.00000
      5      -1.8877      1.00000
      6       2.1618      1.00039
      7       4.5284     -0.00000
      8       6.5296     -0.00000
      9       6.7320     -0.00000
     10      10.8477      0.00000
     11      10.8816      0.00000
     12      15.4940      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1883      1.00000
      2      -9.7999      1.00000
      3      -7.8256      1.00000
      4      -4.9432      1.00000
      5      -1.6781      1.00000
      6       2.3666      1.01837
      7       4.7057     -0.00000
      8       6.7024     -0.00000
      9       6.9007     -0.00000
     10      10.9805      0.00000
     11      11.0106      0.00000
     12      12.5924      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1883      1.00000
      2      -9.7999      1.00000
      3      -7.8256      1.00000
      4      -4.9432      1.00000
      5      -1.6781      1.00000
      6       2.3666      1.01837
      7       4.7057     -0.00000
      8       6.7024     -0.00000
      9       6.9007     -0.00000
     10      10.9805      0.00000
     11      11.0106      0.00000
     12      12.5924      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1883      1.00000
      2      -9.7999      1.00000
      3      -7.8256      1.00000
      4      -4.9432      1.00000
      5      -1.6781      1.00000
      6       2.3666      1.01837
      7       4.7057     -0.00000
      8       6.7024     -0.00000
      9       6.9007     -0.00000
     10      10.9805      0.00000
     11      11.0106      0.00000
     12      12.5924      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5641      1.00000
      2      -9.1730      1.00000
      3      -7.1952      1.00000
      4      -4.3016      1.00000
      5      -1.0521      1.00000
      6       2.9560     -0.03541
      7       5.2257     -0.00000
      8       7.1883     -0.00000
      9       7.3703     -0.00000
     10       9.0824      0.00000
     11      10.0713      0.00000
     12      11.4457      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5641      1.00000
      2      -9.1730      1.00000
      3      -7.1952      1.00000
      4      -4.3016      1.00000
      5      -1.0521      1.00000
      6       2.9560     -0.03541
      7       5.2257     -0.00000
      8       7.1883     -0.00000
      9       7.3703     -0.00000
     10       9.0824      0.00000
     11      10.0713      0.00000
     12      11.4457      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5641      1.00000
      2      -9.1730      1.00000
      3      -7.1952      1.00000
      4      -4.3016      1.00000
      5      -1.0521      1.00000
      6       2.9560     -0.03541
      7       5.2257     -0.00000
      8       7.1883     -0.00000
      9       7.3703     -0.00000
     10       9.0824      0.00000
     11      10.0713      0.00000
     12      11.4457      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5230      1.00000
      2      -8.1269      1.00000
      3      -6.1438      1.00000
      4      -3.2371      1.00000
      5      -0.0215      1.00000
      6       3.8015     -0.00000
      7       5.3756     -0.00000
      8       6.2474     -0.00000
      9       6.7458     -0.00000
     10       8.0989     -0.00000
     11       8.2420      0.00000
     12       8.6244      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5230      1.00000
      2      -8.1269      1.00000
      3      -6.1438      1.00000
      4      -3.2371      1.00000
      5      -0.0215      1.00000
      6       3.8015     -0.00000
      7       5.3756     -0.00000
      8       6.2474     -0.00000
      9       6.7458     -0.00000
     10       8.0989     -0.00000
     11       8.2420      0.00000
     12       8.6244      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5230      1.00000
      2      -8.1269      1.00000
      3      -6.1438      1.00000
      4      -3.2371      1.00000
      5      -0.0215      1.00000
      6       3.8015     -0.00000
      7       5.3756     -0.00000
      8       6.2474     -0.00000
      9       6.7458     -0.00000
     10       8.0989     -0.00000
     11       8.2420      0.00000
     12       8.6244      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0630      1.00000
      2      -6.6594      1.00000
      3      -4.6715      1.00000
      4      -1.7726      1.00000
      5       1.2095      1.00000
      6       2.1660      1.00043
      7       3.4671     -0.00000
      8       5.2371     -0.00000
      9       5.4377     -0.00000
     10       7.3862     -0.00000
     11       7.9103     -0.00000
     12       9.2734      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0630      1.00000
      2      -6.6594      1.00000
      3      -4.6715      1.00000
      4      -1.7726      1.00000
      5       1.2095      1.00000
      6       2.1660      1.00043
      7       3.4671     -0.00000
      8       5.2371     -0.00000
      9       5.4377     -0.00000
     10       7.3862     -0.00000
     11       7.9103     -0.00000
     12       9.2971      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0630      1.00000
      2      -6.6594      1.00000
      3      -4.6715      1.00000
      4      -1.7726      1.00000
      5       1.2095      1.00000
      6       2.1660      1.00043
      7       3.4671     -0.00000
      8       5.2371     -0.00000
      9       5.4377     -0.00000
     10       7.3862     -0.00000
     11       7.9103     -0.00000
     12       9.2750      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1805      1.00000
      2      -4.7702      1.00000
      3      -2.7991      1.00000
      4      -1.2233      1.00000
      5      -0.1850      1.00000
      6       0.7497      1.00000
      7       2.3828      1.02201
      8       3.3962     -0.00001
      9       5.1227     -0.00000
     10       6.9436     -0.00000
     11       7.9008     -0.00000
     12       9.0978      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1805      1.00000
      2      -4.7702      1.00000
      3      -2.7991      1.00000
      4      -1.2233      1.00000
      5      -0.1850      1.00000
      6       0.7497      1.00000
      7       2.3828      1.02201
      8       3.3962     -0.00001
      9       5.1227     -0.00000
     10       6.9436     -0.00000
     11       7.9008     -0.00000
     12       8.9383      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1805      1.00000
      2      -4.7702      1.00000
      3      -2.7991      1.00000
      4      -1.2233      1.00000
      5      -0.1850      1.00000
      6       0.7497      1.00000
      7       2.3828      1.02201
      8       3.3962     -0.00001
      9       5.1227     -0.00000
     10       6.9436     -0.00000
     11       7.9008     -0.00000
     12       8.9612      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8948      1.00000
      2      -3.8588      1.00000
      3      -2.5246      1.00000
      4      -2.4645      1.00000
      5      -0.8245      1.00000
      6       0.0391      1.00000
      7       2.4225      1.03089
      8       2.7984      0.15647
      9       5.2771     -0.00000
     10       5.7294     -0.00000
     11       8.5464      0.00000
     12       9.0726      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8948      1.00000
      2      -3.8588      1.00000
      3      -2.5246      1.00000
      4      -2.4645      1.00000
      5      -0.8245      1.00000
      6       0.0391      1.00000
      7       2.4225      1.03089
      8       2.7984      0.15647
      9       5.2771     -0.00000
     10       5.7294     -0.00000
     11       8.5464      0.00000
     12       9.0727      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8948      1.00000
      2      -3.8588      1.00000
      3      -2.5246      1.00000
      4      -2.4645      1.00000
      5      -0.8245      1.00000
      6       0.0391      1.00000
      7       2.4225      1.03089
      8       2.7984      0.15647
      9       5.2771     -0.00000
     10       5.7294     -0.00000
     11       8.5464      0.00000
     12       9.0725      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7722      1.00000
      2      -9.3820      1.00000
      3      -7.4054      1.00000
      4      -4.5152      1.00000
      5      -1.2603      1.00000
      6       2.7639      0.27124
      7       5.0553     -0.00000
      8       7.0399     -0.00000
      9       7.2259     -0.00000
     10      10.7120      0.00000
     11      10.7881      0.00000
     12      11.4141      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7722      1.00000
      2      -9.3820      1.00000
      3      -7.4054      1.00000
      4      -4.5152      1.00000
      5      -1.2603      1.00000
      6       2.7639      0.27124
      7       5.0553     -0.00000
      8       7.0399     -0.00000
      9       7.2259     -0.00000
     10      10.7120      0.00000
     11      10.7881      0.00000
     12      11.4139      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7722      1.00000
      2      -9.3820      1.00000
      3      -7.4054      1.00000
      4      -4.5152      1.00000
      5      -1.2603      1.00000
      6       2.7639      0.27124
      7       5.0553     -0.00000
      8       7.0399     -0.00000
      9       7.2259     -0.00000
     10      10.7120      0.00000
     11      10.7881      0.00000
     12      11.4160      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9396      1.00000
      2      -8.5455      1.00000
      3      -6.5645      1.00000
      4      -3.6619      1.00000
      5      -0.4303      1.00000
      6       3.5083     -0.00000
      7       5.7088     -0.00000
      8       7.1414     -0.00000
      9       7.7396     -0.00000
     10       8.1606     -0.00000
     11       8.5447      0.00000
     12       9.5437      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9396      1.00000
      2      -8.5455      1.00000
      3      -6.5645      1.00000
      4      -3.6619      1.00000
      5      -0.4303      1.00000
      6       3.5083     -0.00000
      7       5.7088     -0.00000
      8       7.1414     -0.00000
      9       7.7396     -0.00000
     10       8.1606     -0.00000
     11       8.5447      0.00000
     12       9.5437      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9396      1.00000
      2      -8.5455      1.00000
      3      -6.5645      1.00000
      4      -3.6619      1.00000
      5      -0.4303      1.00000
      6       3.5083     -0.00000
      7       5.7088     -0.00000
      8       7.1414     -0.00000
      9       7.7396     -0.00000
     10       8.1606     -0.00000
     11       8.5447      0.00000
     12       9.5437      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9396      1.00000
      2      -8.5455      1.00000
      3      -6.5645      1.00000
      4      -3.6619      1.00000
      5      -0.4303      1.00000
      6       3.5083     -0.00000
      7       5.7088     -0.00000
      8       7.1414     -0.00000
      9       7.7396     -0.00000
     10       8.1606     -0.00000
     11       8.5447      0.00000
     12       9.5437      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9396      1.00000
      2      -8.5455      1.00000
      3      -6.5645      1.00000
      4      -3.6619      1.00000
      5      -0.4303      1.00000
      6       3.5083     -0.00000
      7       5.7088     -0.00000
      8       7.1414     -0.00000
      9       7.7396     -0.00000
     10       8.1606     -0.00000
     11       8.5447      0.00000
     12       9.5437      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9396      1.00000
      2      -8.5455      1.00000
      3      -6.5645      1.00000
      4      -3.6619      1.00000
      5      -0.4303      1.00000
      6       3.5083     -0.00000
      7       5.7088     -0.00000
      8       7.1414     -0.00000
      9       7.7396     -0.00000
     10       8.1606     -0.00000
     11       8.5447      0.00000
     12       9.5437      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6892      1.00000
      2      -7.2887      1.00000
      3      -5.3021      1.00000
      4      -2.3926      1.00000
      5       0.7766      1.00000
      6       3.6262     -0.00000
      7       4.7548     -0.00000
      8       5.3616     -0.00000
      9       6.7218     -0.00000
     10       7.0876     -0.00000
     11       8.1929      0.00000
     12       8.9285      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6892      1.00000
      2      -7.2887      1.00000
      3      -5.3021      1.00000
      4      -2.3926      1.00000
      5       0.7766      1.00000
      6       3.6262     -0.00000
      7       4.7548     -0.00000
      8       5.3616     -0.00000
      9       6.7218     -0.00000
     10       7.0876     -0.00000
     11       8.1929      0.00000
     12       8.9285      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6892      1.00000
      2      -7.2887      1.00000
      3      -5.3021      1.00000
      4      -2.3926      1.00000
      5       0.7766      1.00000
      6       3.6262     -0.00000
      7       4.7548     -0.00000
      8       5.3616     -0.00000
      9       6.7218     -0.00000
     10       7.0876     -0.00000
     11       8.1929      0.00000
     12       8.9285      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6892      1.00000
      2      -7.2887      1.00000
      3      -5.3021      1.00000
      4      -2.3926      1.00000
      5       0.7766      1.00000
      6       3.6262     -0.00000
      7       4.7548     -0.00000
      8       5.3616     -0.00000
      9       6.7218     -0.00000
     10       7.0876     -0.00000
     11       8.1929      0.00000
     12       8.9285      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6892      1.00000
      2      -7.2887      1.00000
      3      -5.3021      1.00000
      4      -2.3926      1.00000
      5       0.7766      1.00000
      6       3.6262     -0.00000
      7       4.7548     -0.00000
      8       5.3616     -0.00000
      9       6.7218     -0.00000
     10       7.0876     -0.00000
     11       8.1929      0.00000
     12       8.9285      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6892      1.00000
      2      -7.2887      1.00000
      3      -5.3021      1.00000
      4      -2.3926      1.00000
      5       0.7766      1.00000
      6       3.6262     -0.00000
      7       4.7548     -0.00000
      8       5.3616     -0.00000
      9       6.7218     -0.00000
     10       7.0876     -0.00000
     11       8.1929      0.00000
     12       8.9285      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0180      1.00000
      2      -5.6095      1.00000
      3      -3.6237      1.00000
      4      -0.8003      1.00000
      5       0.5028      1.00000
      6       1.9349      1.00000
      7       2.7132      0.47539
      8       3.9529     -0.00000
      9       6.0652     -0.00000
     10       6.6527     -0.00000
     11       7.6135     -0.00000
     12       8.3192      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0180      1.00000
      2      -5.6095      1.00000
      3      -3.6237      1.00000
      4      -0.8003      1.00000
      5       0.5028      1.00000
      6       1.9349      1.00000
      7       2.7132      0.47539
      8       3.9529     -0.00000
      9       6.0652     -0.00000
     10       6.6527     -0.00000
     11       7.6135     -0.00000
     12       8.3192      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0180      1.00000
      2      -5.6095      1.00000
      3      -3.6237      1.00000
      4      -0.8003      1.00000
      5       0.5028      1.00000
      6       1.9349      1.00000
      7       2.7132      0.47539
      8       3.9529     -0.00000
      9       6.0652     -0.00000
     10       6.6527     -0.00000
     11       7.6135     -0.00000
     12       8.3192      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0180      1.00000
      2      -5.6095      1.00000
      3      -3.6237      1.00000
      4      -0.8003      1.00000
      5       0.5028      1.00000
      6       1.9349      1.00000
      7       2.7132      0.47539
      8       3.9529     -0.00000
      9       6.0652     -0.00000
     10       6.6527     -0.00000
     11       7.6135     -0.00000
     12       8.3192      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0180      1.00000
      2      -5.6095      1.00000
      3      -3.6237      1.00000
      4      -0.8003      1.00000
      5       0.5028      1.00000
      6       1.9349      1.00000
      7       2.7132      0.47539
      8       3.9529     -0.00000
      9       6.0652     -0.00000
     10       6.6527     -0.00000
     11       7.6135     -0.00000
     12       8.3192      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0180      1.00000
      2      -5.6095      1.00000
      3      -3.6237      1.00000
      4      -0.8003      1.00000
      5       0.5028      1.00000
      6       1.9349      1.00000
      7       2.7132      0.47539
      8       3.9529     -0.00000
      9       6.0652     -0.00000
     10       6.6527     -0.00000
     11       7.6135     -0.00000
     12       8.3192      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9234      1.00000
      2      -3.5157      1.00000
      3      -2.4213      1.00000
      4      -1.6663      1.00000
      5      -0.9162      1.00000
      6       0.9854      1.00000
      7       1.7460      1.00000
      8       3.9502     -0.00000
      9       4.5227     -0.00000
     10       6.7184     -0.00000
     11       7.1613     -0.00000
     12       8.0702     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9234      1.00000
      2      -3.5157      1.00000
      3      -2.4213      1.00000
      4      -1.6663      1.00000
      5      -0.9162      1.00000
      6       0.9854      1.00000
      7       1.7460      1.00000
      8       3.9502     -0.00000
      9       4.5227     -0.00000
     10       6.7184     -0.00000
     11       7.1613     -0.00000
     12       8.0702     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9234      1.00000
      2      -3.5157      1.00000
      3      -2.4213      1.00000
      4      -1.6663      1.00000
      5      -0.9162      1.00000
      6       0.9854      1.00000
      7       1.7460      1.00000
      8       3.9502     -0.00000
      9       4.5227     -0.00000
     10       6.7184     -0.00000
     11       7.1613     -0.00000
     12       8.0702     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9234      1.00000
      2      -3.5157      1.00000
      3      -2.4213      1.00000
      4      -1.6663      1.00000
      5      -0.9162      1.00000
      6       0.9854      1.00000
      7       1.7460      1.00000
      8       3.9502     -0.00000
      9       4.5227     -0.00000
     10       6.7184     -0.00000
     11       7.1613     -0.00000
     12       8.0702     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9234      1.00000
      2      -3.5157      1.00000
      3      -2.4213      1.00000
      4      -1.6663      1.00000
      5      -0.9162      1.00000
      6       0.9854      1.00000
      7       1.7460      1.00000
      8       3.9502     -0.00000
      9       4.5227     -0.00000
     10       6.7184     -0.00000
     11       7.1613     -0.00000
     12       8.0702     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9234      1.00000
      2      -3.5157      1.00000
      3      -2.4213      1.00000
      4      -1.6663      1.00000
      5      -0.9162      1.00000
      6       0.9854      1.00000
      7       1.7460      1.00000
      8       3.9502     -0.00000
      9       4.5227     -0.00000
     10       6.7184     -0.00000
     11       7.1613     -0.00000
     12       8.0702     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8977      1.00000
      2      -7.4983      1.00000
      3      -5.5124      1.00000
      4      -2.6019      1.00000
      5       0.5887      1.00000
      6       4.2803     -0.00000
      7       5.7083     -0.00000
      8       6.1643     -0.00000
      9       6.8402     -0.00000
     10       7.1901     -0.00000
     11       7.3248     -0.00000
     12       8.7124      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8977      1.00000
      2      -7.4983      1.00000
      3      -5.5124      1.00000
      4      -2.6019      1.00000
      5       0.5887      1.00000
      6       4.2803     -0.00000
      7       5.7083     -0.00000
      8       6.1643     -0.00000
      9       6.8402     -0.00000
     10       7.1901     -0.00000
     11       7.3248     -0.00000
     12       8.7124      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8977      1.00000
      2      -7.4983      1.00000
      3      -5.5124      1.00000
      4      -2.6019      1.00000
      5       0.5887      1.00000
      6       4.2803     -0.00000
      7       5.7083     -0.00000
      8       6.1643     -0.00000
      9       6.8402     -0.00000
     10       7.1901     -0.00000
     11       7.3248     -0.00000
     12       8.7124      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4364      1.00000
      2      -6.0293      1.00000
      3      -4.0410      1.00000
      4      -1.1510      1.00000
      5       1.7923      1.00000
      6       2.7537      0.31315
      7       4.0376     -0.00000
      8       4.7900     -0.00000
      9       5.6856     -0.00000
     10       5.9753     -0.00000
     11       6.6567     -0.00000
     12       7.7849     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4364      1.00000
      2      -6.0293      1.00000
      3      -4.0410      1.00000
      4      -1.1510      1.00000
      5       1.7923      1.00000
      6       2.7537      0.31315
      7       4.0376     -0.00000
      8       4.7900     -0.00000
      9       5.6856     -0.00000
     10       5.9753     -0.00000
     11       6.6567     -0.00000
     12       7.7849     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4364      1.00000
      2      -6.0293      1.00000
      3      -4.0410      1.00000
      4      -1.1510      1.00000
      5       1.7923      1.00000
      6       2.7537      0.31315
      7       4.0376     -0.00000
      8       4.7900     -0.00000
      9       5.6856     -0.00000
     10       5.9753     -0.00000
     11       6.6567     -0.00000
     12       7.7849     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4364      1.00000
      2      -6.0293      1.00000
      3      -4.0410      1.00000
      4      -1.1510      1.00000
      5       1.7923      1.00000
      6       2.7537      0.31315
      7       4.0376     -0.00000
      8       4.7900     -0.00000
      9       5.6856     -0.00000
     10       5.9753     -0.00000
     11       6.6567     -0.00000
     12       7.7849     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4364      1.00000
      2      -6.0293      1.00000
      3      -4.0410      1.00000
      4      -1.1510      1.00000
      5       1.7923      1.00000
      6       2.7537      0.31315
      7       4.0376     -0.00000
      8       4.7900     -0.00000
      9       5.6856     -0.00000
     10       5.9753     -0.00000
     11       6.6567     -0.00000
     12       7.7849     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4364      1.00000
      2      -6.0293      1.00000
      3      -4.0410      1.00000
      4      -1.1510      1.00000
      5       1.7923      1.00000
      6       2.7537      0.31315
      7       4.0376     -0.00000
      8       4.7900     -0.00000
      9       5.6856     -0.00000
     10       5.9753     -0.00000
     11       6.6567     -0.00000
     12       7.7849     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5524      1.00000
      2      -4.1400      1.00000
      3      -2.1760      1.00000
      4      -0.6079      1.00000
      5       0.4147      1.00000
      6       1.3466      1.00000
      7       2.9307     -0.03339
      8       3.7658     -0.00000
      9       4.4607     -0.00000
     10       5.4387     -0.00000
     11       6.2185     -0.00000
     12       7.6432     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5524      1.00000
      2      -4.1400      1.00000
      3      -2.1760      1.00000
      4      -0.6079      1.00000
      5       0.4147      1.00000
      6       1.3466      1.00000
      7       2.9307     -0.03339
      8       3.7658     -0.00000
      9       4.4607     -0.00000
     10       5.4387     -0.00000
     11       6.2185     -0.00000
     12       7.6432     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5524      1.00000
      2      -4.1400      1.00000
      3      -2.1760      1.00000
      4      -0.6079      1.00000
      5       0.4147      1.00000
      6       1.3466      1.00000
      7       2.9307     -0.03339
      8       3.7658     -0.00000
      9       4.4607     -0.00000
     10       5.4387     -0.00000
     11       6.2185     -0.00000
     12       7.6434     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5524      1.00000
      2      -4.1400      1.00000
      3      -2.1760      1.00000
      4      -0.6079      1.00000
      5       0.4147      1.00000
      6       1.3466      1.00000
      7       2.9307     -0.03339
      8       3.7658     -0.00000
      9       4.4607     -0.00000
     10       5.4387     -0.00000
     11       6.2185     -0.00000
     12       7.6433     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5524      1.00000
      2      -4.1400      1.00000
      3      -2.1760      1.00000
      4      -0.6079      1.00000
      5       0.4147      1.00000
      6       1.3466      1.00000
      7       2.9307     -0.03339
      8       3.7658     -0.00000
      9       4.4607     -0.00000
     10       5.4387     -0.00000
     11       6.2185     -0.00000
     12       7.6434     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5524      1.00000
      2      -4.1400      1.00000
      3      -2.1760      1.00000
      4      -0.6079      1.00000
      5       0.4147      1.00000
      6       1.3466      1.00000
      7       2.9307     -0.03339
      8       3.7658     -0.00000
      9       4.4607     -0.00000
     10       5.4387     -0.00000
     11       6.2185     -0.00000
     12       7.6433     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2704      1.00000
      2      -3.2287      1.00000
      3      -1.8922      1.00000
      4      -1.8505      1.00000
      5      -0.2250      1.00000
      6       0.6603      1.00000
      7       2.9118     -0.02734
      8       3.1508     -0.00377
      9       4.3027     -0.00000
     10       5.6261     -0.00000
     11       5.9969     -0.00000
     12       6.4701     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2704      1.00000
      2      -3.2287      1.00000
      3      -1.8922      1.00000
      4      -1.8505      1.00000
      5      -0.2250      1.00000
      6       0.6603      1.00000
      7       2.9118     -0.02734
      8       3.1508     -0.00377
      9       4.3027     -0.00000
     10       5.6261     -0.00000
     11       5.9969     -0.00000
     12       6.4701     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2704      1.00000
      2      -3.2287      1.00000
      3      -1.8922      1.00000
      4      -1.8505      1.00000
      5      -0.2250      1.00000
      6       0.6603      1.00000
      7       2.9118     -0.02734
      8       3.1508     -0.00377
      9       4.3027     -0.00000
     10       5.6261     -0.00000
     11       5.9969     -0.00000
     12       6.4701     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7622      1.00000
      2      -4.3492      1.00000
      3      -2.3743      1.00000
      4       0.3506      1.00000
      5       1.5530      1.00000
      6       1.8460      1.00000
      7       3.0065     -0.02781
      8       3.2953     -0.00013
      9       4.0389     -0.00000
     10       4.7947     -0.00000
     11       5.6271     -0.00000
     12       7.3417     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7622      1.00000
      2      -4.3492      1.00000
      3      -2.3743      1.00000
      4       0.3506      1.00000
      5       1.5530      1.00000
      6       1.8460      1.00000
      7       3.0065     -0.02781
      8       3.2953     -0.00013
      9       4.0389     -0.00000
     10       4.7947     -0.00000
     11       5.6271     -0.00000
     12       7.3417     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7622      1.00000
      2      -4.3492      1.00000
      3      -2.3743      1.00000
      4       0.3506      1.00000
      5       1.5530      1.00000
      6       1.8460      1.00000
      7       3.0065     -0.02781
      8       3.2953     -0.00013
      9       4.0389     -0.00000
     10       4.7947     -0.00000
     11       5.6271     -0.00000
     12       7.3417     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6673      1.00000
      2      -2.2644      1.00000
      3      -1.1767      1.00000
      4      -0.4605      1.00000
      5       0.3035      1.00000
      6       1.2156      1.00000
      7       2.1266      1.00016
      8       2.2943      1.00643
      9       3.5549     -0.00000
     10       4.8107     -0.00000
     11       5.5058     -0.00000
     12       5.7769     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6673      1.00000
      2      -2.2644      1.00000
      3      -1.1767      1.00000
      4      -0.4605      1.00000
      5       0.3035      1.00000
      6       1.2156      1.00000
      7       2.1266      1.00016
      8       2.2943      1.00643
      9       3.5549     -0.00000
     10       4.8107     -0.00000
     11       5.5058     -0.00000
     12       5.7769     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6673      1.00000
      2      -2.2644      1.00000
      3      -1.1767      1.00000
      4      -0.4605      1.00000
      5       0.3035      1.00000
      6       1.2156      1.00000
      7       2.1266      1.00016
      8       2.2943      1.00643
      9       3.5549     -0.00000
     10       4.8107     -0.00000
     11       5.5058     -0.00000
     12       5.7769     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6673      1.00000
      2      -2.2644      1.00000
      3      -1.1767      1.00000
      4      -0.4605      1.00000
      5       0.3035      1.00000
      6       1.2156      1.00000
      7       2.1266      1.00016
      8       2.2943      1.00643
      9       3.5549     -0.00000
     10       4.8107     -0.00000
     11       5.5058     -0.00000
     12       5.7769     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6673      1.00000
      2      -2.2644      1.00000
      3      -1.1767      1.00000
      4      -0.4605      1.00000
      5       0.3035      1.00000
      6       1.2156      1.00000
      7       2.1266      1.00016
      8       2.2943      1.00643
      9       3.5549     -0.00000
     10       4.8107     -0.00000
     11       5.5058     -0.00000
     12       5.7769     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6673      1.00000
      2      -2.2644      1.00000
      3      -1.1767      1.00000
      4      -0.4605      1.00000
      5       0.3035      1.00000
      6       1.2156      1.00000
      7       2.1266      1.00016
      8       2.2943      1.00643
      9       3.5549     -0.00000
     10       4.8107     -0.00000
     11       5.5058     -0.00000
     12       5.7769     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4306      1.00000
      2      -1.3538      1.00000
      3      -1.3531      1.00000
      4      -0.0717      1.00000
      5      -0.0702      1.00000
      6      -0.0280      1.00000
      7       1.6577      1.00000
      8       1.6645      1.00000
      9       3.1422     -0.00437
     10       4.9327     -0.00000
     11       5.3186     -0.00000
     12       5.3237     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.085  13.803   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.803  23.557   0.000  -0.004   0.000   0.000  -0.011   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.011  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.085  13.803  -0.000  -0.002  -0.000  -0.000  -0.007  -0.000
 13.803  23.557  -0.000  -0.004  -0.000  -0.000  -0.011  -0.000
 -0.000  -0.000   1.879   0.000   0.000   5.468   0.000   0.000
 -0.002  -0.004   0.000   1.880   0.000   0.000   5.471   0.000
 -0.000  -0.000   0.000   0.000   1.879   0.000   0.000   5.468
 -0.000  -0.000   5.468   0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.011   0.000   5.471   0.000  -0.000  15.782   0.000
 -0.000  -0.000   0.000   0.000   5.468   0.000   0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
116.104 -62.012   0.000  -0.187   0.000  -0.000  -0.007  -0.000
-62.012  33.122  -0.000   0.090  -0.000   0.000   0.005   0.000
  0.000  -0.000   2.110  -0.000  -0.000  -0.327   0.000   0.000
 -0.187   0.090  -0.000   1.661  -0.000  -0.000  -0.255   0.000
  0.000  -0.000  -0.000  -0.000   2.110   0.000   0.000  -0.327
 -0.000   0.000  -0.327  -0.000   0.000   0.051  -0.000  -0.000
 -0.007   0.005   0.000  -0.255   0.000  -0.000   0.039  -0.000
 -0.000   0.000   0.000   0.000  -0.327  -0.000  -0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0014: real time      0.0015
    FORHF :  cpu time    264.1918: real time    266.0590
    FORNL :  cpu time      0.3725: real time      0.3775
    FORCOR:  cpu time      1.8797: real time      1.8909
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.153E-05 -.130E-05 0.157E+03   0.435E-13 0.260E-13 -.156E+03   -.222E-05 0.117E-05 -.110E+01
   -.308E-06 0.583E-06 0.536E+02   -.152E-12 -.902E-13 -.534E+02   0.131E-06 -.350E-06 -.194E+00
   -.386E-05 -.302E-06 -.535E+02   0.157E-12 0.949E-13 0.533E+02   0.445E-05 0.600E-06 0.181E+00
   0.324E-07 -.399E-07 -.157E+03   -.478E-13 -.259E-13 0.156E+03   -.339E-06 0.153E-06 0.112E+01
 -----------------------------------------------------------------------------------------------
   -.369E-05 -.171E-05 -.891E-02   0.721E-15 0.484E-14 0.000E+00   0.202E-05 0.157E-05 0.828E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000      0.040143
      1.42873      0.82488      2.34604        -0.000001     -0.000000      0.016469
      2.85746      1.64976      4.62138         0.000001      0.000000     -0.025738
      0.00000      0.00000      6.96418         0.000000      0.000000     -0.030874
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000000     -0.000067


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.94513672 eV

  energy  without entropy=      -10.94146510  energy(sigma->0) =      -10.94391285
 
 d Force = 0.3475029E-05[ 0.353E-05, 0.342E-05]  d Energy = 0.2422428E-05 0.105E-05
 d Force =-0.1286556E-01[-0.129E-01,-0.129E-01]  d Ewald  =-0.1286556E-01 0.160E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.8670: real time      1.8784


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.910E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.0024
 eigenvalue spectrum of G is  0.0024


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0054: real time      0.0547
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0491: real time      0.0494
    POTLOK:  cpu time      1.8761: real time      1.8881
    EDDIAG:  cpu time    320.4963: real time    323.1295
    CHARGE:  cpu time      0.2012: real time      0.2030
 writing wavefunctions
     LOOP+:  cpu time   2527.7266: real time   2548.4573


--------------------------------------- Iteration     25(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6491
    SETDIJ:  cpu time      1.2382: real time      1.2435
    TRIAL :  cpu time    319.9720: real time    322.5910
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2016: real time      0.2034
    --------------------------------------------
      LOOP:  cpu time    322.0655: real time    324.6981

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1724655E-03  (-0.3281832E-03)
 number of electron      12.0000000 magnetization      -0.0000009
 augmentation part       -0.0008838 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.09876194
  -Hartree energ DENC   =      -517.16568126
  -exchange      EXHF   =        26.55485359
  -V(xc)+E(xc)   XCENC  =       -66.87089599
  PAW double counting   =     81257.88431045   -81177.12186901
  entropy T*S    EENTRO =        -0.00367911
  eigenvalues    EBANDS =       -35.23018071
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94495549 eV

  energy without entropy =      -10.94127638  energy(sigma->0) =      -10.94372912
  exchange ACFDT corr.  =        -0.00478120  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6490
    SETDIJ:  cpu time      1.2385: real time      1.2439
    TRIAL :  cpu time    320.0680: real time    322.6728
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2018: real time      0.2035
    --------------------------------------------
      LOOP:  cpu time    322.1553: real time    324.7729

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1699017E-03  (-0.2282746E-04)
 number of electron      12.0000000 magnetization      -0.0000009
 augmentation part       -0.0008876 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.09876194
  -Hartree energ DENC   =      -517.50916955
  -exchange      EXHF   =        26.55673042
  -V(xc)+E(xc)   XCENC  =       -66.87026348
  PAW double counting   =     81261.80389399   -81181.04154030
  entropy T*S    EENTRO =        -0.00367208
  eigenvalues    EBANDS =       -34.88929246
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94512540 eV

  energy without entropy =      -10.94145331  energy(sigma->0) =      -10.94390137
  exchange ACFDT corr.  =        -0.00478894  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6492
    SETDIJ:  cpu time      1.2360: real time      1.2414
    TRIAL :  cpu time    320.5437: real time    323.1453
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2018: real time      0.2036
    --------------------------------------------
      LOOP:  cpu time    322.6288: real time    325.2434

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2629007E-04  (-0.3399499E-04)
 number of electron      12.0000000 magnetization      -0.0000009
 augmentation part       -0.0008871 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.09876194
  -Hartree energ DENC   =      -517.73214673
  -exchange      EXHF   =        26.55805557
  -V(xc)+E(xc)   XCENC  =       -66.86980418
  PAW double counting   =     81264.49292025   -81183.73062010
  entropy T*S    EENTRO =        -0.00367249
  eigenvalues    EBANDS =       -34.66802692
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94509910 eV

  energy without entropy =      -10.94142661  energy(sigma->0) =      -10.94387494
  exchange ACFDT corr.  =        -0.00479396  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6441: real time      0.6498
    SETDIJ:  cpu time      1.2348: real time      1.2401
    TRIAL :  cpu time    320.4457: real time    323.0592
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2018: real time      0.2035
    --------------------------------------------
      LOOP:  cpu time    322.5301: real time    325.1563

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2123833E-04  (-0.3712869E-04)
 number of electron      12.0000000 magnetization      -0.0000009
 augmentation part       -0.0008845 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.09876194
  -Hartree energ DENC   =      -517.69846583
  -exchange      EXHF   =        26.55801611
  -V(xc)+E(xc)   XCENC  =       -66.86979503
  PAW double counting   =     81264.66321244   -81183.90091299
  entropy T*S    EENTRO =        -0.00367583
  eigenvalues    EBANDS =       -34.70169764
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94512034 eV

  energy without entropy =      -10.94144452  energy(sigma->0) =      -10.94389507
  exchange ACFDT corr.  =        -0.00488816  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6437: real time      0.6493
    SETDIJ:  cpu time      1.2373: real time      1.2422
    TRIAL :  cpu time    320.5466: real time    323.1364
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2020: real time      0.2037
    --------------------------------------------
      LOOP:  cpu time    322.6333: real time    325.2354

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1581924E-04  (-0.2319134E-05)
 number of electron      12.0000000 magnetization      -0.0000009
 augmentation part       -0.0008826 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.09876194
  -Hartree energ DENC   =      -517.56721239
  -exchange      EXHF   =        26.55739121
  -V(xc)+E(xc)   XCENC  =       -66.86998431
  PAW double counting   =     81263.95986925   -81183.19754605
  entropy T*S    EENTRO =        -0.00367701
  eigenvalues    EBANDS =       -34.83217314
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94513616 eV

  energy without entropy =      -10.94145916  energy(sigma->0) =      -10.94391049
  exchange ACFDT corr.  =        -0.00478998  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6444: real time      0.6502
    SETDIJ:  cpu time      1.2388: real time      1.2442
    TRIAL :  cpu time    320.8435: real time    323.4668
    CORREC:  cpu time      0.0031: real time      0.0031
    EDDIAG:  cpu time    321.0814: real time    323.7379
    CHARGE:  cpu time      0.2014: real time      0.2031
    --------------------------------------------
      LOOP:  cpu time    644.0133: real time    649.3060

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3951805E-05  (-0.5616906E-05)
 number of electron      12.0000000 magnetization      -0.0000008
 augmentation part       -0.0008820 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.09876194
  -Hartree energ DENC   =      -517.51080963
  -exchange      EXHF   =        26.55726555
  -V(xc)+E(xc)   XCENC  =       -66.87006809
  PAW double counting   =     81263.94094638   -81183.17860678
  entropy T*S    EENTRO =        -0.00367564
  eigenvalues    EBANDS =       -34.88822213
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94513221 eV

  energy without entropy =      -10.94145657  energy(sigma->0) =      -10.94390700
  exchange ACFDT corr.  =        -0.00478885  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9724


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4430       2 -70.3590       3 -70.3601       4 -70.4460
 
 
 
 E-fermi :   2.7073     XC(G=0):  -4.7708     alpha+bet : -8.1680

 Fermi energy:         2.7072985035

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4074      1.00000
      2     -10.0129      1.00000
      3      -8.0395      1.00000
      4      -5.1612      1.00000
      5      -1.8913      1.00000
      6       2.1598      1.00039
      7       4.5317     -0.00000
      8       6.5331     -0.00000
      9       6.7330     -0.00000
     10      10.8484      0.00000
     11      10.8825      0.00000
     12      15.4839      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1994      1.00000
      2      -9.8040      1.00000
      3      -7.8294      1.00000
      4      -4.9468      1.00000
      5      -1.6817      1.00000
      6       2.3645      1.01831
      7       4.7089     -0.00000
      8       6.7058     -0.00000
      9       6.9017     -0.00000
     10      10.9811      0.00000
     11      11.0114      0.00000
     12      12.5813      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1994      1.00000
      2      -9.8040      1.00000
      3      -7.8294      1.00000
      4      -4.9468      1.00000
      5      -1.6817      1.00000
      6       2.3645      1.01831
      7       4.7089     -0.00000
      8       6.7058     -0.00000
      9       6.9017     -0.00000
     10      10.9811      0.00000
     11      11.0114      0.00000
     12      12.5813      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1994      1.00000
      2      -9.8040      1.00000
      3      -7.8294      1.00000
      4      -4.9468      1.00000
      5      -1.6817      1.00000
      6       2.3645      1.01831
      7       4.7089     -0.00000
      8       6.7058     -0.00000
      9       6.9017     -0.00000
     10      10.9811      0.00000
     11      11.0114      0.00000
     12      12.5813      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5751      1.00000
      2      -9.1771      1.00000
      3      -7.1990      1.00000
      4      -4.3052      1.00000
      5      -1.0556      1.00000
      6       2.9539     -0.03541
      7       5.2289     -0.00000
      8       7.1912     -0.00000
      9       7.3712     -0.00000
     10       9.0723      0.00000
     11      10.0674      0.00000
     12      11.4437      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5751      1.00000
      2      -9.1771      1.00000
      3      -7.1990      1.00000
      4      -4.3052      1.00000
      5      -1.0556      1.00000
      6       2.9539     -0.03541
      7       5.2289     -0.00000
      8       7.1912     -0.00000
      9       7.3712     -0.00000
     10       9.0723      0.00000
     11      10.0674      0.00000
     12      11.4436      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5751      1.00000
      2      -9.1771      1.00000
      3      -7.1990      1.00000
      4      -4.3052      1.00000
      5      -1.0556      1.00000
      6       2.9539     -0.03541
      7       5.2289     -0.00000
      8       7.1912     -0.00000
      9       7.3712     -0.00000
     10       9.0723      0.00000
     11      10.0674      0.00000
     12      11.4436      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5340      1.00000
      2      -8.1311      1.00000
      3      -6.1476      1.00000
      4      -3.2408      1.00000
      5      -0.0251      1.00000
      6       3.7988     -0.00000
      7       5.3683     -0.00000
      8       6.2489     -0.00000
      9       6.7413     -0.00000
     10       8.1015     -0.00000
     11       8.2413      0.00000
     12       8.6223      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5340      1.00000
      2      -8.1311      1.00000
      3      -6.1476      1.00000
      4      -3.2408      1.00000
      5      -0.0251      1.00000
      6       3.7988     -0.00000
      7       5.3683     -0.00000
      8       6.2489     -0.00000
      9       6.7413     -0.00000
     10       8.1015     -0.00000
     11       8.2413      0.00000
     12       8.6223      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5340      1.00000
      2      -8.1311      1.00000
      3      -6.1476      1.00000
      4      -3.2408      1.00000
      5      -0.0251      1.00000
      6       3.7988     -0.00000
      7       5.3683     -0.00000
      8       6.2489     -0.00000
      9       6.7413     -0.00000
     10       8.1015     -0.00000
     11       8.2413      0.00000
     12       8.6223      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0741      1.00000
      2      -6.6636      1.00000
      3      -4.6754      1.00000
      4      -1.7765      1.00000
      5       1.2040      1.00000
      6       2.1576      1.00043
      7       3.4632     -0.00000
      8       5.2348     -0.00000
      9       5.4337     -0.00000
     10       7.3894     -0.00000
     11       7.9066     -0.00000
     12       9.3202      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0741      1.00000
      2      -6.6636      1.00000
      3      -4.6754      1.00000
      4      -1.7765      1.00000
      5       1.2040      1.00000
      6       2.1576      1.00043
      7       3.4632     -0.00000
      8       5.2348     -0.00000
      9       5.4337     -0.00000
     10       7.3894     -0.00000
     11       7.9066     -0.00000
     12       9.3462      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0741      1.00000
      2      -6.6636      1.00000
      3      -4.6754      1.00000
      4      -1.7765      1.00000
      5       1.2040      1.00000
      6       2.1576      1.00043
      7       3.4632     -0.00000
      8       5.2348     -0.00000
      9       5.4337     -0.00000
     10       7.3894     -0.00000
     11       7.9066     -0.00000
     12       9.9470      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1916      1.00000
      2      -4.7745      1.00000
      3      -2.8031      1.00000
      4      -1.2343      1.00000
      5      -0.1890      1.00000
      6       0.7464      1.00000
      7       2.3791      1.02192
      8       3.3927     -0.00001
      9       5.1189     -0.00000
     10       6.9415     -0.00000
     11       7.8976     -0.00000
     12       9.4104      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1916      1.00000
      2      -4.7745      1.00000
      3      -2.8031      1.00000
      4      -1.2343      1.00000
      5      -0.1890      1.00000
      6       0.7464      1.00000
      7       2.3791      1.02192
      8       3.3927     -0.00001
      9       5.1189     -0.00000
     10       6.9415     -0.00000
     11       7.8976     -0.00000
     12       9.0089      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1916      1.00000
      2      -4.7745      1.00000
      3      -2.8031      1.00000
      4      -1.2343      1.00000
      5      -0.1890      1.00000
      6       0.7464      1.00000
      7       2.3791      1.02192
      8       3.3927     -0.00001
      9       5.1189     -0.00000
     10       6.9415     -0.00000
     11       7.8976     -0.00000
     12       8.9507      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9058      1.00000
      2      -3.8700      1.00000
      3      -2.5301      1.00000
      4      -2.4676      1.00000
      5      -0.8283      1.00000
      6       0.0357      1.00000
      7       2.4203      1.03078
      8       2.7934      0.15641
      9       5.2741     -0.00000
     10       5.7257     -0.00000
     11       8.5446      0.00000
     12       9.0704      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9058      1.00000
      2      -3.8700      1.00000
      3      -2.5301      1.00000
      4      -2.4676      1.00000
      5      -0.8283      1.00000
      6       0.0357      1.00000
      7       2.4203      1.03078
      8       2.7934      0.15642
      9       5.2741     -0.00000
     10       5.7257     -0.00000
     11       8.5446      0.00000
     12       9.0740      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9058      1.00000
      2      -3.8700      1.00000
      3      -2.5301      1.00000
      4      -2.4676      1.00000
      5      -0.8283      1.00000
      6       0.0357      1.00000
      7       2.4203      1.03078
      8       2.7934      0.15641
      9       5.2741     -0.00000
     10       5.7257     -0.00000
     11       8.5446      0.00000
     12       9.0692      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7832      1.00000
      2      -9.3861      1.00000
      3      -7.4092      1.00000
      4      -4.5188      1.00000
      5      -1.2639      1.00000
      6       2.7619      0.27215
      7       5.0586     -0.00000
      8       7.0433     -0.00000
      9       7.2268     -0.00000
     10      10.7050      0.00000
     11      10.7791      0.00000
     12      11.4100      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7832      1.00000
      2      -9.3861      1.00000
      3      -7.4092      1.00000
      4      -4.5188      1.00000
      5      -1.2639      1.00000
      6       2.7619      0.27215
      7       5.0586     -0.00000
      8       7.0433     -0.00000
      9       7.2268     -0.00000
     10      10.7050      0.00000
     11      10.7791      0.00000
     12      11.4119      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7832      1.00000
      2      -9.3861      1.00000
      3      -7.4092      1.00000
      4      -4.5188      1.00000
      5      -1.2639      1.00000
      6       2.7619      0.27215
      7       5.0586     -0.00000
      8       7.0433     -0.00000
      9       7.2268     -0.00000
     10      10.7050      0.00000
     11      10.7791      0.00000
     12      11.4099      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9506      1.00000
      2      -8.5497      1.00000
      3      -6.5683      1.00000
      4      -3.6656      1.00000
      5      -0.4339      1.00000
      6       3.5063     -0.00000
      7       5.7116     -0.00000
      8       7.1354     -0.00000
      9       7.7415     -0.00000
     10       8.1578     -0.00000
     11       8.5408      0.00000
     12       9.5340      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9506      1.00000
      2      -8.5497      1.00000
      3      -6.5683      1.00000
      4      -3.6656      1.00000
      5      -0.4339      1.00000
      6       3.5063     -0.00000
      7       5.7116     -0.00000
      8       7.1354     -0.00000
      9       7.7415     -0.00000
     10       8.1578     -0.00000
     11       8.5408      0.00000
     12       9.5340      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9506      1.00000
      2      -8.5497      1.00000
      3      -6.5683      1.00000
      4      -3.6656      1.00000
      5      -0.4339      1.00000
      6       3.5063     -0.00000
      7       5.7116     -0.00000
      8       7.1354     -0.00000
      9       7.7415     -0.00000
     10       8.1578     -0.00000
     11       8.5408      0.00000
     12       9.5340      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9506      1.00000
      2      -8.5497      1.00000
      3      -6.5683      1.00000
      4      -3.6656      1.00000
      5      -0.4339      1.00000
      6       3.5063     -0.00000
      7       5.7116     -0.00000
      8       7.1354     -0.00000
      9       7.7415     -0.00000
     10       8.1578     -0.00000
     11       8.5408      0.00000
     12       9.5340      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9506      1.00000
      2      -8.5497      1.00000
      3      -6.5683      1.00000
      4      -3.6656      1.00000
      5      -0.4339      1.00000
      6       3.5063     -0.00000
      7       5.7116     -0.00000
      8       7.1354     -0.00000
      9       7.7415     -0.00000
     10       8.1578     -0.00000
     11       8.5408      0.00000
     12       9.5340      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9506      1.00000
      2      -8.5497      1.00000
      3      -6.5683      1.00000
      4      -3.6656      1.00000
      5      -0.4339      1.00000
      6       3.5063     -0.00000
      7       5.7116     -0.00000
      8       7.1354     -0.00000
      9       7.7415     -0.00000
     10       8.1578     -0.00000
     11       8.5408      0.00000
     12       9.5341      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7002      1.00000
      2      -7.2929      1.00000
      3      -5.3060      1.00000
      4      -2.3963      1.00000
      5       0.7729      1.00000
      6       3.6171     -0.00000
      7       4.7522     -0.00000
      8       5.3570     -0.00000
      9       6.7216     -0.00000
     10       7.0866     -0.00000
     11       8.1860      0.00000
     12       8.9270      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7002      1.00000
      2      -7.2929      1.00000
      3      -5.3060      1.00000
      4      -2.3963      1.00000
      5       0.7729      1.00000
      6       3.6171     -0.00000
      7       4.7522     -0.00000
      8       5.3570     -0.00000
      9       6.7216     -0.00000
     10       7.0866     -0.00000
     11       8.1860      0.00000
     12       8.9270      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7002      1.00000
      2      -7.2929      1.00000
      3      -5.3060      1.00000
      4      -2.3963      1.00000
      5       0.7729      1.00000
      6       3.6171     -0.00000
      7       4.7522     -0.00000
      8       5.3570     -0.00000
      9       6.7216     -0.00000
     10       7.0866     -0.00000
     11       8.1860      0.00000
     12       8.9270      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7002      1.00000
      2      -7.2929      1.00000
      3      -5.3060      1.00000
      4      -2.3963      1.00000
      5       0.7729      1.00000
      6       3.6171     -0.00000
      7       4.7522     -0.00000
      8       5.3570     -0.00000
      9       6.7216     -0.00000
     10       7.0866     -0.00000
     11       8.1860      0.00000
     12       8.9270      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7002      1.00000
      2      -7.2929      1.00000
      3      -5.3060      1.00000
      4      -2.3963      1.00000
      5       0.7729      1.00000
      6       3.6171     -0.00000
      7       4.7522     -0.00000
      8       5.3570     -0.00000
      9       6.7216     -0.00000
     10       7.0866     -0.00000
     11       8.1860      0.00000
     12       8.9270      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7002      1.00000
      2      -7.2929      1.00000
      3      -5.3060      1.00000
      4      -2.3963      1.00000
      5       0.7729      1.00000
      6       3.6171     -0.00000
      7       4.7522     -0.00000
      8       5.3570     -0.00000
      9       6.7216     -0.00000
     10       7.0866     -0.00000
     11       8.1860      0.00000
     12       8.9270      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0291      1.00000
      2      -5.6137      1.00000
      3      -3.6277      1.00000
      4      -0.8047      1.00000
      5       0.4928      1.00000
      6       1.9312      1.00000
      7       2.7099      0.47666
      8       3.9487     -0.00000
      9       6.0620     -0.00000
     10       6.6490     -0.00000
     11       7.6062     -0.00000
     12       8.3219      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0291      1.00000
      2      -5.6137      1.00000
      3      -3.6277      1.00000
      4      -0.8047      1.00000
      5       0.4928      1.00000
      6       1.9312      1.00000
      7       2.7099      0.47667
      8       3.9487     -0.00000
      9       6.0620     -0.00000
     10       6.6490     -0.00000
     11       7.6062     -0.00000
     12       8.3219      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0291      1.00000
      2      -5.6137      1.00000
      3      -3.6277      1.00000
      4      -0.8047      1.00000
      5       0.4928      1.00000
      6       1.9312      1.00000
      7       2.7099      0.47666
      8       3.9487     -0.00000
      9       6.0620     -0.00000
     10       6.6490     -0.00000
     11       7.6062     -0.00000
     12       8.3219      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0291      1.00000
      2      -5.6137      1.00000
      3      -3.6277      1.00000
      4      -0.8047      1.00000
      5       0.4928      1.00000
      6       1.9312      1.00000
      7       2.7099      0.47666
      8       3.9487     -0.00000
      9       6.0620     -0.00000
     10       6.6490     -0.00000
     11       7.6062     -0.00000
     12       8.3219      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0291      1.00000
      2      -5.6137      1.00000
      3      -3.6277      1.00000
      4      -0.8047      1.00000
      5       0.4928      1.00000
      6       1.9312      1.00000
      7       2.7099      0.47666
      8       3.9487     -0.00000
      9       6.0620     -0.00000
     10       6.6490     -0.00000
     11       7.6062     -0.00000
     12       8.3219      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0291      1.00000
      2      -5.6137      1.00000
      3      -3.6277      1.00000
      4      -0.8047      1.00000
      5       0.4928      1.00000
      6       1.9312      1.00000
      7       2.7099      0.47667
      8       3.9487     -0.00000
      9       6.0620     -0.00000
     10       6.6490     -0.00000
     11       7.6062     -0.00000
     12       8.3219      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9345      1.00000
      2      -3.5200      1.00000
      3      -2.4324      1.00000
      4      -1.6706      1.00000
      5      -0.9200      1.00000
      6       0.9822      1.00000
      7       1.7423      1.00000
      8       3.9465     -0.00000
      9       4.5190     -0.00000
     10       6.7135     -0.00000
     11       7.1541     -0.00000
     12       8.0681     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9345      1.00000
      2      -3.5200      1.00000
      3      -2.4324      1.00000
      4      -1.6706      1.00000
      5      -0.9200      1.00000
      6       0.9822      1.00000
      7       1.7423      1.00000
      8       3.9465     -0.00000
      9       4.5190     -0.00000
     10       6.7135     -0.00000
     11       7.1541     -0.00000
     12       8.0681     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9345      1.00000
      2      -3.5200      1.00000
      3      -2.4324      1.00000
      4      -1.6706      1.00000
      5      -0.9200      1.00000
      6       0.9822      1.00000
      7       1.7423      1.00000
      8       3.9465     -0.00000
      9       4.5190     -0.00000
     10       6.7135     -0.00000
     11       7.1541     -0.00000
     12       8.0681     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9345      1.00000
      2      -3.5200      1.00000
      3      -2.4324      1.00000
      4      -1.6706      1.00000
      5      -0.9200      1.00000
      6       0.9822      1.00000
      7       1.7423      1.00000
      8       3.9465     -0.00000
      9       4.5190     -0.00000
     10       6.7135     -0.00000
     11       7.1541     -0.00000
     12       8.0681     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9345      1.00000
      2      -3.5200      1.00000
      3      -2.4324      1.00000
      4      -1.6706      1.00000
      5      -0.9200      1.00000
      6       0.9822      1.00000
      7       1.7423      1.00000
      8       3.9465     -0.00000
      9       4.5190     -0.00000
     10       6.7135     -0.00000
     11       7.1541     -0.00000
     12       8.0681     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9345      1.00000
      2      -3.5200      1.00000
      3      -2.4324      1.00000
      4      -1.6706      1.00000
      5      -0.9200      1.00000
      6       0.9822      1.00000
      7       1.7423      1.00000
      8       3.9465     -0.00000
      9       4.5190     -0.00000
     10       6.7135     -0.00000
     11       7.1541     -0.00000
     12       8.0681     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9088      1.00000
      2      -7.5025      1.00000
      3      -5.5163      1.00000
      4      -2.6056      1.00000
      5       0.5851      1.00000
      6       4.2773     -0.00000
      7       5.7002     -0.00000
      8       6.1556     -0.00000
      9       6.8410     -0.00000
     10       7.1869     -0.00000
     11       7.3197     -0.00000
     12       8.7077      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.9088      1.00000
      2      -7.5025      1.00000
      3      -5.5163      1.00000
      4      -2.6056      1.00000
      5       0.5851      1.00000
      6       4.2773     -0.00000
      7       5.7002     -0.00000
      8       6.1556     -0.00000
      9       6.8410     -0.00000
     10       7.1869     -0.00000
     11       7.3197     -0.00000
     12       8.7077      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9088      1.00000
      2      -7.5025      1.00000
      3      -5.5163      1.00000
      4      -2.6056      1.00000
      5       0.5851      1.00000
      6       4.2773     -0.00000
      7       5.7002     -0.00000
      8       6.1556     -0.00000
      9       6.8410     -0.00000
     10       7.1869     -0.00000
     11       7.3197     -0.00000
     12       8.7077      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4475      1.00000
      2      -6.0335      1.00000
      3      -4.0449      1.00000
      4      -1.1548      1.00000
      5       1.7868      1.00000
      6       2.7452      0.31139
      7       4.0337     -0.00000
      8       4.7805     -0.00000
      9       5.6812     -0.00000
     10       5.9738     -0.00000
     11       6.6518     -0.00000
     12       7.7850     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4475      1.00000
      2      -6.0335      1.00000
      3      -4.0449      1.00000
      4      -1.1548      1.00000
      5       1.7868      1.00000
      6       2.7452      0.31140
      7       4.0337     -0.00000
      8       4.7805     -0.00000
      9       5.6812     -0.00000
     10       5.9738     -0.00000
     11       6.6518     -0.00000
     12       7.7850     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4475      1.00000
      2      -6.0335      1.00000
      3      -4.0449      1.00000
      4      -1.1548      1.00000
      5       1.7868      1.00000
      6       2.7452      0.31139
      7       4.0337     -0.00000
      8       4.7805     -0.00000
      9       5.6812     -0.00000
     10       5.9738     -0.00000
     11       6.6518     -0.00000
     12       7.7850     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4475      1.00000
      2      -6.0335      1.00000
      3      -4.0449      1.00000
      4      -1.1548      1.00000
      5       1.7868      1.00000
      6       2.7452      0.31139
      7       4.0337     -0.00000
      8       4.7805     -0.00000
      9       5.6812     -0.00000
     10       5.9738     -0.00000
     11       6.6518     -0.00000
     12       7.7850     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4475      1.00000
      2      -6.0335      1.00000
      3      -4.0449      1.00000
      4      -1.1548      1.00000
      5       1.7868      1.00000
      6       2.7452      0.31139
      7       4.0337     -0.00000
      8       4.7805     -0.00000
      9       5.6812     -0.00000
     10       5.9738     -0.00000
     11       6.6518     -0.00000
     12       7.7850     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4475      1.00000
      2      -6.0335      1.00000
      3      -4.0449      1.00000
      4      -1.1548      1.00000
      5       1.7868      1.00000
      6       2.7452      0.31140
      7       4.0337     -0.00000
      8       4.7805     -0.00000
      9       5.6812     -0.00000
     10       5.9738     -0.00000
     11       6.6518     -0.00000
     12       7.7850     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5635      1.00000
      2      -4.1442      1.00000
      3      -2.1800      1.00000
      4      -0.6189      1.00000
      5       0.4105      1.00000
      6       1.3432      1.00000
      7       2.9272     -0.03331
      8       3.7595     -0.00000
      9       4.4530     -0.00000
     10       5.4348     -0.00000
     11       6.2158     -0.00000
     12       7.6404     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5635      1.00000
      2      -4.1442      1.00000
      3      -2.1800      1.00000
      4      -0.6189      1.00000
      5       0.4105      1.00000
      6       1.3432      1.00000
      7       2.9272     -0.03331
      8       3.7595     -0.00000
      9       4.4530     -0.00000
     10       5.4348     -0.00000
     11       6.2158     -0.00000
     12       7.6403     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5635      1.00000
      2      -4.1442      1.00000
      3      -2.1800      1.00000
      4      -0.6189      1.00000
      5       0.4105      1.00000
      6       1.3432      1.00000
      7       2.9272     -0.03331
      8       3.7595     -0.00000
      9       4.4530     -0.00000
     10       5.4348     -0.00000
     11       6.2158     -0.00000
     12       7.6402     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5635      1.00000
      2      -4.1442      1.00000
      3      -2.1800      1.00000
      4      -0.6189      1.00000
      5       0.4105      1.00000
      6       1.3432      1.00000
      7       2.9272     -0.03331
      8       3.7595     -0.00000
      9       4.4530     -0.00000
     10       5.4348     -0.00000
     11       6.2158     -0.00000
     12       7.6401     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5635      1.00000
      2      -4.1442      1.00000
      3      -2.1800      1.00000
      4      -0.6189      1.00000
      5       0.4105      1.00000
      6       1.3432      1.00000
      7       2.9272     -0.03331
      8       3.7595     -0.00000
      9       4.4530     -0.00000
     10       5.4348     -0.00000
     11       6.2158     -0.00000
     12       7.6402     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5635      1.00000
      2      -4.1442      1.00000
      3      -2.1800      1.00000
      4      -0.6189      1.00000
      5       0.4105      1.00000
      6       1.3432      1.00000
      7       2.9272     -0.03331
      8       3.7595     -0.00000
      9       4.4530     -0.00000
     10       5.4348     -0.00000
     11       6.2158     -0.00000
     12       7.6401     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2815      1.00000
      2      -3.2398      1.00000
      3      -1.8978      1.00000
      4      -1.8535      1.00000
      5      -0.2288      1.00000
      6       0.6569      1.00000
      7       2.9094     -0.02711
      8       3.1438     -0.00375
      9       4.2941     -0.00000
     10       5.6233     -0.00000
     11       5.9947     -0.00000
     12       6.4658     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2815      1.00000
      2      -3.2398      1.00000
      3      -1.8978      1.00000
      4      -1.8535      1.00000
      5      -0.2288      1.00000
      6       0.6569      1.00000
      7       2.9094     -0.02711
      8       3.1438     -0.00375
      9       4.2941     -0.00000
     10       5.6233     -0.00000
     11       5.9947     -0.00000
     12       6.4658     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2815      1.00000
      2      -3.2398      1.00000
      3      -1.8978      1.00000
      4      -1.8535      1.00000
      5      -0.2288      1.00000
      6       0.6569      1.00000
      7       2.9094     -0.02711
      8       3.1438     -0.00375
      9       4.2941     -0.00000
     10       5.6233     -0.00000
     11       5.9947     -0.00000
     12       6.4658     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7733      1.00000
      2      -4.3534      1.00000
      3      -2.3782      1.00000
      4       0.3457      1.00000
      5       1.5420      1.00000
      6       1.8362      1.00000
      7       3.0040     -0.02790
      8       3.2907     -0.00013
      9       4.0354     -0.00000
     10       4.7910     -0.00000
     11       5.6236     -0.00000
     12       7.3396     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7733      1.00000
      2      -4.3534      1.00000
      3      -2.3782      1.00000
      4       0.3457      1.00000
      5       1.5420      1.00000
      6       1.8362      1.00000
      7       3.0040     -0.02790
      8       3.2907     -0.00013
      9       4.0354     -0.00000
     10       4.7910     -0.00000
     11       5.6236     -0.00000
     12       7.3396     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7733      1.00000
      2      -4.3534      1.00000
      3      -2.3782      1.00000
      4       0.3457      1.00000
      5       1.5420      1.00000
      6       1.8362      1.00000
      7       3.0040     -0.02790
      8       3.2907     -0.00013
      9       4.0354     -0.00000
     10       4.7910     -0.00000
     11       5.6236     -0.00000
     12       7.3396     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6784      1.00000
      2      -2.2688      1.00000
      3      -1.1878      1.00000
      4      -0.4649      1.00000
      5       0.2995      1.00000
      6       1.2044      1.00000
      7       2.1238      1.00016
      8       2.2904      1.00641
      9       3.5513     -0.00000
     10       4.8082     -0.00000
     11       5.5018     -0.00000
     12       5.7735     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6784      1.00000
      2      -2.2688      1.00000
      3      -1.1878      1.00000
      4      -0.4649      1.00000
      5       0.2995      1.00000
      6       1.2044      1.00000
      7       2.1238      1.00016
      8       2.2904      1.00641
      9       3.5513     -0.00000
     10       4.8082     -0.00000
     11       5.5018     -0.00000
     12       5.7735     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6784      1.00000
      2      -2.2688      1.00000
      3      -1.1878      1.00000
      4      -0.4649      1.00000
      5       0.2995      1.00000
      6       1.2044      1.00000
      7       2.1238      1.00016
      8       2.2904      1.00641
      9       3.5513     -0.00000
     10       4.8082     -0.00000
     11       5.5018     -0.00000
     12       5.7735     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6784      1.00000
      2      -2.2688      1.00000
      3      -1.1878      1.00000
      4      -0.4649      1.00000
      5       0.2995      1.00000
      6       1.2044      1.00000
      7       2.1238      1.00016
      8       2.2904      1.00641
      9       3.5513     -0.00000
     10       4.8082     -0.00000
     11       5.5018     -0.00000
     12       5.7735     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6784      1.00000
      2      -2.2688      1.00000
      3      -1.1878      1.00000
      4      -0.4649      1.00000
      5       0.2995      1.00000
      6       1.2044      1.00000
      7       2.1238      1.00016
      8       2.2904      1.00641
      9       3.5513     -0.00000
     10       4.8082     -0.00000
     11       5.5018     -0.00000
     12       5.7735     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6784      1.00000
      2      -2.2688      1.00000
      3      -1.1878      1.00000
      4      -0.4649      1.00000
      5       0.2995      1.00000
      6       1.2044      1.00000
      7       2.1238      1.00016
      8       2.2904      1.00641
      9       3.5513     -0.00000
     10       4.8082     -0.00000
     11       5.5018     -0.00000
     12       5.7735     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4418      1.00000
      2      -1.3648      1.00000
      3      -1.3645      1.00000
      4      -0.0768      1.00000
      5      -0.0717      1.00000
      6      -0.0349      1.00000
      7       1.6571      1.00000
      8       1.6588      1.00000
      9       3.1388     -0.00441
     10       4.9325     -0.00000
     11       5.3152     -0.00000
     12       5.3169     -0.00000
 Fermi energy:         2.7072985035

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4074      1.00000
      2     -10.0129      1.00000
      3      -8.0395      1.00000
      4      -5.1612      1.00000
      5      -1.8913      1.00000
      6       2.1598      1.00039
      7       4.5317     -0.00000
      8       6.5331     -0.00000
      9       6.7330     -0.00000
     10      10.8484      0.00000
     11      10.8825      0.00000
     12      15.4821      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1994      1.00000
      2      -9.8040      1.00000
      3      -7.8294      1.00000
      4      -4.9468      1.00000
      5      -1.6817      1.00000
      6       2.3645      1.01831
      7       4.7089     -0.00000
      8       6.7058     -0.00000
      9       6.9017     -0.00000
     10      10.9811      0.00000
     11      11.0114      0.00000
     12      12.5813      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1994      1.00000
      2      -9.8040      1.00000
      3      -7.8294      1.00000
      4      -4.9468      1.00000
      5      -1.6817      1.00000
      6       2.3645      1.01831
      7       4.7089     -0.00000
      8       6.7058     -0.00000
      9       6.9017     -0.00000
     10      10.9811      0.00000
     11      11.0114      0.00000
     12      12.5813      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1994      1.00000
      2      -9.8040      1.00000
      3      -7.8294      1.00000
      4      -4.9468      1.00000
      5      -1.6817      1.00000
      6       2.3645      1.01831
      7       4.7089     -0.00000
      8       6.7058     -0.00000
      9       6.9017     -0.00000
     10      10.9811      0.00000
     11      11.0114      0.00000
     12      12.5813      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5751      1.00000
      2      -9.1771      1.00000
      3      -7.1990      1.00000
      4      -4.3052      1.00000
      5      -1.0556      1.00000
      6       2.9539     -0.03541
      7       5.2289     -0.00000
      8       7.1912     -0.00000
      9       7.3712     -0.00000
     10       9.0723      0.00000
     11      10.0674      0.00000
     12      11.4435      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5751      1.00000
      2      -9.1771      1.00000
      3      -7.1990      1.00000
      4      -4.3052      1.00000
      5      -1.0556      1.00000
      6       2.9539     -0.03541
      7       5.2289     -0.00000
      8       7.1912     -0.00000
      9       7.3712     -0.00000
     10       9.0723      0.00000
     11      10.0674      0.00000
     12      11.4435      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5751      1.00000
      2      -9.1771      1.00000
      3      -7.1990      1.00000
      4      -4.3052      1.00000
      5      -1.0556      1.00000
      6       2.9539     -0.03541
      7       5.2289     -0.00000
      8       7.1912     -0.00000
      9       7.3712     -0.00000
     10       9.0723      0.00000
     11      10.0674      0.00000
     12      11.4435      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5340      1.00000
      2      -8.1311      1.00000
      3      -6.1476      1.00000
      4      -3.2408      1.00000
      5      -0.0251      1.00000
      6       3.7988     -0.00000
      7       5.3683     -0.00000
      8       6.2489     -0.00000
      9       6.7413     -0.00000
     10       8.1015     -0.00000
     11       8.2413      0.00000
     12       8.6223      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5340      1.00000
      2      -8.1311      1.00000
      3      -6.1476      1.00000
      4      -3.2408      1.00000
      5      -0.0251      1.00000
      6       3.7988     -0.00000
      7       5.3683     -0.00000
      8       6.2489     -0.00000
      9       6.7413     -0.00000
     10       8.1015     -0.00000
     11       8.2413      0.00000
     12       8.6223      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5340      1.00000
      2      -8.1311      1.00000
      3      -6.1476      1.00000
      4      -3.2408      1.00000
      5      -0.0251      1.00000
      6       3.7988     -0.00000
      7       5.3683     -0.00000
      8       6.2489     -0.00000
      9       6.7413     -0.00000
     10       8.1015     -0.00000
     11       8.2413      0.00000
     12       8.6223      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0741      1.00000
      2      -6.6636      1.00000
      3      -4.6754      1.00000
      4      -1.7765      1.00000
      5       1.2040      1.00000
      6       2.1576      1.00043
      7       3.4632     -0.00000
      8       5.2348     -0.00000
      9       5.4337     -0.00000
     10       7.3894     -0.00000
     11       7.9066     -0.00000
     12       9.2755      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0741      1.00000
      2      -6.6636      1.00000
      3      -4.6754      1.00000
      4      -1.7765      1.00000
      5       1.2040      1.00000
      6       2.1576      1.00043
      7       3.4632     -0.00000
      8       5.2348     -0.00000
      9       5.4337     -0.00000
     10       7.3894     -0.00000
     11       7.9066     -0.00000
     12       9.2897      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0741      1.00000
      2      -6.6636      1.00000
      3      -4.6754      1.00000
      4      -1.7765      1.00000
      5       1.2040      1.00000
      6       2.1576      1.00043
      7       3.4632     -0.00000
      8       5.2348     -0.00000
      9       5.4337     -0.00000
     10       7.3894     -0.00000
     11       7.9066     -0.00000
     12       9.2771      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1916      1.00000
      2      -4.7745      1.00000
      3      -2.8031      1.00000
      4      -1.2343      1.00000
      5      -0.1890      1.00000
      6       0.7464      1.00000
      7       2.3791      1.02192
      8       3.3927     -0.00001
      9       5.1189     -0.00000
     10       6.9415     -0.00000
     11       7.8976     -0.00000
     12       9.0425      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1916      1.00000
      2      -4.7745      1.00000
      3      -2.8031      1.00000
      4      -1.2343      1.00000
      5      -0.1890      1.00000
      6       0.7464      1.00000
      7       2.3791      1.02192
      8       3.3927     -0.00001
      9       5.1189     -0.00000
     10       6.9415     -0.00000
     11       7.8976     -0.00000
     12       8.9406      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1916      1.00000
      2      -4.7745      1.00000
      3      -2.8031      1.00000
      4      -1.2343      1.00000
      5      -0.1890      1.00000
      6       0.7464      1.00000
      7       2.3791      1.02192
      8       3.3927     -0.00001
      9       5.1189     -0.00000
     10       6.9415     -0.00000
     11       7.8976     -0.00000
     12       8.9547      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9058      1.00000
      2      -3.8700      1.00000
      3      -2.5301      1.00000
      4      -2.4676      1.00000
      5      -0.8283      1.00000
      6       0.0357      1.00000
      7       2.4203      1.03078
      8       2.7934      0.15641
      9       5.2741     -0.00000
     10       5.7257     -0.00000
     11       8.5446      0.00000
     12       9.0693      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9058      1.00000
      2      -3.8700      1.00000
      3      -2.5301      1.00000
      4      -2.4676      1.00000
      5      -0.8283      1.00000
      6       0.0357      1.00000
      7       2.4203      1.03078
      8       2.7934      0.15642
      9       5.2741     -0.00000
     10       5.7257     -0.00000
     11       8.5446      0.00000
     12       9.0693      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9058      1.00000
      2      -3.8700      1.00000
      3      -2.5301      1.00000
      4      -2.4676      1.00000
      5      -0.8283      1.00000
      6       0.0357      1.00000
      7       2.4203      1.03078
      8       2.7934      0.15642
      9       5.2741     -0.00000
     10       5.7257     -0.00000
     11       8.5446      0.00000
     12       9.0692      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7832      1.00000
      2      -9.3861      1.00000
      3      -7.4092      1.00000
      4      -4.5188      1.00000
      5      -1.2639      1.00000
      6       2.7619      0.27215
      7       5.0586     -0.00000
      8       7.0433     -0.00000
      9       7.2268     -0.00000
     10      10.7050      0.00000
     11      10.7791      0.00000
     12      11.4105      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7832      1.00000
      2      -9.3861      1.00000
      3      -7.4092      1.00000
      4      -4.5188      1.00000
      5      -1.2639      1.00000
      6       2.7619      0.27215
      7       5.0586     -0.00000
      8       7.0433     -0.00000
      9       7.2268     -0.00000
     10      10.7050      0.00000
     11      10.7791      0.00000
     12      11.4103      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7832      1.00000
      2      -9.3861      1.00000
      3      -7.4092      1.00000
      4      -4.5188      1.00000
      5      -1.2639      1.00000
      6       2.7619      0.27215
      7       5.0586     -0.00000
      8       7.0433     -0.00000
      9       7.2268     -0.00000
     10      10.7050      0.00000
     11      10.7791      0.00000
     12      11.4123      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9506      1.00000
      2      -8.5497      1.00000
      3      -6.5683      1.00000
      4      -3.6656      1.00000
      5      -0.4339      1.00000
      6       3.5063     -0.00000
      7       5.7116     -0.00000
      8       7.1354     -0.00000
      9       7.7415     -0.00000
     10       8.1578     -0.00000
     11       8.5408      0.00000
     12       9.5339      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9506      1.00000
      2      -8.5497      1.00000
      3      -6.5683      1.00000
      4      -3.6656      1.00000
      5      -0.4339      1.00000
      6       3.5063     -0.00000
      7       5.7116     -0.00000
      8       7.1354     -0.00000
      9       7.7415     -0.00000
     10       8.1578     -0.00000
     11       8.5408      0.00000
     12       9.5339      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9506      1.00000
      2      -8.5497      1.00000
      3      -6.5683      1.00000
      4      -3.6656      1.00000
      5      -0.4339      1.00000
      6       3.5063     -0.00000
      7       5.7116     -0.00000
      8       7.1354     -0.00000
      9       7.7415     -0.00000
     10       8.1578     -0.00000
     11       8.5408      0.00000
     12       9.5339      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9506      1.00000
      2      -8.5497      1.00000
      3      -6.5683      1.00000
      4      -3.6656      1.00000
      5      -0.4339      1.00000
      6       3.5063     -0.00000
      7       5.7116     -0.00000
      8       7.1354     -0.00000
      9       7.7415     -0.00000
     10       8.1578     -0.00000
     11       8.5408      0.00000
     12       9.5339      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9506      1.00000
      2      -8.5497      1.00000
      3      -6.5683      1.00000
      4      -3.6656      1.00000
      5      -0.4339      1.00000
      6       3.5063     -0.00000
      7       5.7116     -0.00000
      8       7.1354     -0.00000
      9       7.7415     -0.00000
     10       8.1578     -0.00000
     11       8.5408      0.00000
     12       9.5339      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9506      1.00000
      2      -8.5497      1.00000
      3      -6.5683      1.00000
      4      -3.6656      1.00000
      5      -0.4339      1.00000
      6       3.5063     -0.00000
      7       5.7116     -0.00000
      8       7.1354     -0.00000
      9       7.7415     -0.00000
     10       8.1578     -0.00000
     11       8.5408      0.00000
     12       9.5339      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7002      1.00000
      2      -7.2929      1.00000
      3      -5.3060      1.00000
      4      -2.3963      1.00000
      5       0.7729      1.00000
      6       3.6171     -0.00000
      7       4.7522     -0.00000
      8       5.3570     -0.00000
      9       6.7216     -0.00000
     10       7.0866     -0.00000
     11       8.1860      0.00000
     12       8.9250      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7002      1.00000
      2      -7.2929      1.00000
      3      -5.3060      1.00000
      4      -2.3963      1.00000
      5       0.7729      1.00000
      6       3.6171     -0.00000
      7       4.7522     -0.00000
      8       5.3570     -0.00000
      9       6.7216     -0.00000
     10       7.0866     -0.00000
     11       8.1860      0.00000
     12       8.9250      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7002      1.00000
      2      -7.2929      1.00000
      3      -5.3060      1.00000
      4      -2.3963      1.00000
      5       0.7729      1.00000
      6       3.6171     -0.00000
      7       4.7522     -0.00000
      8       5.3570     -0.00000
      9       6.7216     -0.00000
     10       7.0866     -0.00000
     11       8.1860      0.00000
     12       8.9250      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7002      1.00000
      2      -7.2929      1.00000
      3      -5.3060      1.00000
      4      -2.3963      1.00000
      5       0.7729      1.00000
      6       3.6171     -0.00000
      7       4.7522     -0.00000
      8       5.3570     -0.00000
      9       6.7216     -0.00000
     10       7.0866     -0.00000
     11       8.1860      0.00000
     12       8.9250      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7002      1.00000
      2      -7.2929      1.00000
      3      -5.3060      1.00000
      4      -2.3963      1.00000
      5       0.7729      1.00000
      6       3.6171     -0.00000
      7       4.7522     -0.00000
      8       5.3570     -0.00000
      9       6.7216     -0.00000
     10       7.0866     -0.00000
     11       8.1860      0.00000
     12       8.9250      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7002      1.00000
      2      -7.2929      1.00000
      3      -5.3060      1.00000
      4      -2.3963      1.00000
      5       0.7729      1.00000
      6       3.6171     -0.00000
      7       4.7522     -0.00000
      8       5.3570     -0.00000
      9       6.7216     -0.00000
     10       7.0866     -0.00000
     11       8.1860      0.00000
     12       8.9250      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0291      1.00000
      2      -5.6137      1.00000
      3      -3.6277      1.00000
      4      -0.8047      1.00000
      5       0.4928      1.00000
      6       1.9312      1.00000
      7       2.7099      0.47667
      8       3.9487     -0.00000
      9       6.0620     -0.00000
     10       6.6490     -0.00000
     11       7.6062     -0.00000
     12       8.3203      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0291      1.00000
      2      -5.6137      1.00000
      3      -3.6277      1.00000
      4      -0.8047      1.00000
      5       0.4928      1.00000
      6       1.9312      1.00000
      7       2.7099      0.47667
      8       3.9487     -0.00000
      9       6.0620     -0.00000
     10       6.6490     -0.00000
     11       7.6062     -0.00000
     12       8.3203      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0291      1.00000
      2      -5.6137      1.00000
      3      -3.6277      1.00000
      4      -0.8047      1.00000
      5       0.4928      1.00000
      6       1.9312      1.00000
      7       2.7099      0.47667
      8       3.9487     -0.00000
      9       6.0620     -0.00000
     10       6.6490     -0.00000
     11       7.6062     -0.00000
     12       8.3203      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0291      1.00000
      2      -5.6137      1.00000
      3      -3.6277      1.00000
      4      -0.8047      1.00000
      5       0.4928      1.00000
      6       1.9312      1.00000
      7       2.7099      0.47667
      8       3.9487     -0.00000
      9       6.0620     -0.00000
     10       6.6490     -0.00000
     11       7.6062     -0.00000
     12       8.3203      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0291      1.00000
      2      -5.6137      1.00000
      3      -3.6277      1.00000
      4      -0.8047      1.00000
      5       0.4928      1.00000
      6       1.9312      1.00000
      7       2.7099      0.47667
      8       3.9487     -0.00000
      9       6.0620     -0.00000
     10       6.6490     -0.00000
     11       7.6062     -0.00000
     12       8.3203      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0291      1.00000
      2      -5.6137      1.00000
      3      -3.6277      1.00000
      4      -0.8047      1.00000
      5       0.4928      1.00000
      6       1.9312      1.00000
      7       2.7099      0.47667
      8       3.9487     -0.00000
      9       6.0620     -0.00000
     10       6.6490     -0.00000
     11       7.6062     -0.00000
     12       8.3203      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9345      1.00000
      2      -3.5200      1.00000
      3      -2.4324      1.00000
      4      -1.6706      1.00000
      5      -0.9200      1.00000
      6       0.9822      1.00000
      7       1.7423      1.00000
      8       3.9465     -0.00000
      9       4.5190     -0.00000
     10       6.7135     -0.00000
     11       7.1541     -0.00000
     12       8.0681     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9345      1.00000
      2      -3.5200      1.00000
      3      -2.4324      1.00000
      4      -1.6706      1.00000
      5      -0.9200      1.00000
      6       0.9822      1.00000
      7       1.7423      1.00000
      8       3.9465     -0.00000
      9       4.5190     -0.00000
     10       6.7135     -0.00000
     11       7.1541     -0.00000
     12       8.0681     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9345      1.00000
      2      -3.5200      1.00000
      3      -2.4324      1.00000
      4      -1.6706      1.00000
      5      -0.9200      1.00000
      6       0.9822      1.00000
      7       1.7423      1.00000
      8       3.9465     -0.00000
      9       4.5190     -0.00000
     10       6.7135     -0.00000
     11       7.1541     -0.00000
     12       8.0681     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9345      1.00000
      2      -3.5200      1.00000
      3      -2.4324      1.00000
      4      -1.6706      1.00000
      5      -0.9200      1.00000
      6       0.9822      1.00000
      7       1.7423      1.00000
      8       3.9465     -0.00000
      9       4.5190     -0.00000
     10       6.7135     -0.00000
     11       7.1541     -0.00000
     12       8.0681     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9345      1.00000
      2      -3.5200      1.00000
      3      -2.4324      1.00000
      4      -1.6706      1.00000
      5      -0.9200      1.00000
      6       0.9822      1.00000
      7       1.7423      1.00000
      8       3.9465     -0.00000
      9       4.5190     -0.00000
     10       6.7135     -0.00000
     11       7.1541     -0.00000
     12       8.0681     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9345      1.00000
      2      -3.5200      1.00000
      3      -2.4324      1.00000
      4      -1.6706      1.00000
      5      -0.9200      1.00000
      6       0.9822      1.00000
      7       1.7423      1.00000
      8       3.9465     -0.00000
      9       4.5190     -0.00000
     10       6.7135     -0.00000
     11       7.1541     -0.00000
     12       8.0681     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9088      1.00000
      2      -7.5025      1.00000
      3      -5.5163      1.00000
      4      -2.6056      1.00000
      5       0.5851      1.00000
      6       4.2773     -0.00000
      7       5.7002     -0.00000
      8       6.1556     -0.00000
      9       6.8410     -0.00000
     10       7.1869     -0.00000
     11       7.3197     -0.00000
     12       8.7077      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.9088      1.00000
      2      -7.5025      1.00000
      3      -5.5163      1.00000
      4      -2.6056      1.00000
      5       0.5851      1.00000
      6       4.2773     -0.00000
      7       5.7002     -0.00000
      8       6.1556     -0.00000
      9       6.8410     -0.00000
     10       7.1869     -0.00000
     11       7.3197     -0.00000
     12       8.7077      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9088      1.00000
      2      -7.5025      1.00000
      3      -5.5163      1.00000
      4      -2.6056      1.00000
      5       0.5851      1.00000
      6       4.2773     -0.00000
      7       5.7002     -0.00000
      8       6.1556     -0.00000
      9       6.8410     -0.00000
     10       7.1869     -0.00000
     11       7.3197     -0.00000
     12       8.7077      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4475      1.00000
      2      -6.0335      1.00000
      3      -4.0449      1.00000
      4      -1.1548      1.00000
      5       1.7867      1.00000
      6       2.7452      0.31140
      7       4.0337     -0.00000
      8       4.7805     -0.00000
      9       5.6812     -0.00000
     10       5.9738     -0.00000
     11       6.6518     -0.00000
     12       7.7850     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4475      1.00000
      2      -6.0335      1.00000
      3      -4.0449      1.00000
      4      -1.1548      1.00000
      5       1.7867      1.00000
      6       2.7452      0.31139
      7       4.0337     -0.00000
      8       4.7805     -0.00000
      9       5.6812     -0.00000
     10       5.9738     -0.00000
     11       6.6518     -0.00000
     12       7.7850     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4475      1.00000
      2      -6.0335      1.00000
      3      -4.0449      1.00000
      4      -1.1548      1.00000
      5       1.7867      1.00000
      6       2.7452      0.31140
      7       4.0337     -0.00000
      8       4.7805     -0.00000
      9       5.6812     -0.00000
     10       5.9738     -0.00000
     11       6.6518     -0.00000
     12       7.7850     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4475      1.00000
      2      -6.0335      1.00000
      3      -4.0449      1.00000
      4      -1.1548      1.00000
      5       1.7867      1.00000
      6       2.7452      0.31140
      7       4.0337     -0.00000
      8       4.7805     -0.00000
      9       5.6812     -0.00000
     10       5.9738     -0.00000
     11       6.6518     -0.00000
     12       7.7850     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4475      1.00000
      2      -6.0335      1.00000
      3      -4.0449      1.00000
      4      -1.1548      1.00000
      5       1.7867      1.00000
      6       2.7452      0.31140
      7       4.0337     -0.00000
      8       4.7805     -0.00000
      9       5.6812     -0.00000
     10       5.9738     -0.00000
     11       6.6518     -0.00000
     12       7.7850     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4475      1.00000
      2      -6.0335      1.00000
      3      -4.0449      1.00000
      4      -1.1548      1.00000
      5       1.7867      1.00000
      6       2.7452      0.31139
      7       4.0337     -0.00000
      8       4.7805     -0.00000
      9       5.6812     -0.00000
     10       5.9738     -0.00000
     11       6.6518     -0.00000
     12       7.7850     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5635      1.00000
      2      -4.1442      1.00000
      3      -2.1800      1.00000
      4      -0.6189      1.00000
      5       0.4105      1.00000
      6       1.3432      1.00000
      7       2.9272     -0.03331
      8       3.7595     -0.00000
      9       4.4530     -0.00000
     10       5.4348     -0.00000
     11       6.2158     -0.00000
     12       7.6405     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5635      1.00000
      2      -4.1442      1.00000
      3      -2.1800      1.00000
      4      -0.6189      1.00000
      5       0.4105      1.00000
      6       1.3432      1.00000
      7       2.9272     -0.03331
      8       3.7595     -0.00000
      9       4.4530     -0.00000
     10       5.4348     -0.00000
     11       6.2158     -0.00000
     12       7.6405     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5635      1.00000
      2      -4.1442      1.00000
      3      -2.1800      1.00000
      4      -0.6189      1.00000
      5       0.4105      1.00000
      6       1.3432      1.00000
      7       2.9272     -0.03331
      8       3.7595     -0.00000
      9       4.4530     -0.00000
     10       5.4348     -0.00000
     11       6.2158     -0.00000
     12       7.6406     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5635      1.00000
      2      -4.1442      1.00000
      3      -2.1800      1.00000
      4      -0.6189      1.00000
      5       0.4105      1.00000
      6       1.3432      1.00000
      7       2.9272     -0.03331
      8       3.7595     -0.00000
      9       4.4530     -0.00000
     10       5.4348     -0.00000
     11       6.2158     -0.00000
     12       7.6406     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5635      1.00000
      2      -4.1442      1.00000
      3      -2.1800      1.00000
      4      -0.6189      1.00000
      5       0.4105      1.00000
      6       1.3432      1.00000
      7       2.9272     -0.03331
      8       3.7595     -0.00000
      9       4.4530     -0.00000
     10       5.4348     -0.00000
     11       6.2158     -0.00000
     12       7.6407     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5635      1.00000
      2      -4.1442      1.00000
      3      -2.1800      1.00000
      4      -0.6189      1.00000
      5       0.4105      1.00000
      6       1.3432      1.00000
      7       2.9272     -0.03331
      8       3.7595     -0.00000
      9       4.4530     -0.00000
     10       5.4348     -0.00000
     11       6.2158     -0.00000
     12       7.6405     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2815      1.00000
      2      -3.2398      1.00000
      3      -1.8978      1.00000
      4      -1.8535      1.00000
      5      -0.2288      1.00000
      6       0.6569      1.00000
      7       2.9094     -0.02711
      8       3.1438     -0.00375
      9       4.2941     -0.00000
     10       5.6233     -0.00000
     11       5.9947     -0.00000
     12       6.4658     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2815      1.00000
      2      -3.2398      1.00000
      3      -1.8978      1.00000
      4      -1.8535      1.00000
      5      -0.2288      1.00000
      6       0.6569      1.00000
      7       2.9094     -0.02711
      8       3.1438     -0.00375
      9       4.2941     -0.00000
     10       5.6233     -0.00000
     11       5.9947     -0.00000
     12       6.4658     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2815      1.00000
      2      -3.2398      1.00000
      3      -1.8978      1.00000
      4      -1.8535      1.00000
      5      -0.2288      1.00000
      6       0.6569      1.00000
      7       2.9094     -0.02711
      8       3.1438     -0.00375
      9       4.2941     -0.00000
     10       5.6233     -0.00000
     11       5.9947     -0.00000
     12       6.4658     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7733      1.00000
      2      -4.3534      1.00000
      3      -2.3782      1.00000
      4       0.3457      1.00000
      5       1.5420      1.00000
      6       1.8362      1.00000
      7       3.0040     -0.02790
      8       3.2907     -0.00013
      9       4.0354     -0.00000
     10       4.7910     -0.00000
     11       5.6236     -0.00000
     12       7.3396     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7733      1.00000
      2      -4.3534      1.00000
      3      -2.3782      1.00000
      4       0.3457      1.00000
      5       1.5420      1.00000
      6       1.8362      1.00000
      7       3.0040     -0.02790
      8       3.2907     -0.00013
      9       4.0354     -0.00000
     10       4.7910     -0.00000
     11       5.6236     -0.00000
     12       7.3396     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7733      1.00000
      2      -4.3534      1.00000
      3      -2.3782      1.00000
      4       0.3457      1.00000
      5       1.5420      1.00000
      6       1.8362      1.00000
      7       3.0040     -0.02790
      8       3.2907     -0.00013
      9       4.0354     -0.00000
     10       4.7910     -0.00000
     11       5.6236     -0.00000
     12       7.3396     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6784      1.00000
      2      -2.2688      1.00000
      3      -1.1878      1.00000
      4      -0.4649      1.00000
      5       0.2995      1.00000
      6       1.2044      1.00000
      7       2.1238      1.00016
      8       2.2904      1.00641
      9       3.5513     -0.00000
     10       4.8082     -0.00000
     11       5.5018     -0.00000
     12       5.7735     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6784      1.00000
      2      -2.2688      1.00000
      3      -1.1878      1.00000
      4      -0.4649      1.00000
      5       0.2995      1.00000
      6       1.2044      1.00000
      7       2.1238      1.00016
      8       2.2904      1.00641
      9       3.5513     -0.00000
     10       4.8082     -0.00000
     11       5.5018     -0.00000
     12       5.7735     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6784      1.00000
      2      -2.2688      1.00000
      3      -1.1878      1.00000
      4      -0.4649      1.00000
      5       0.2995      1.00000
      6       1.2044      1.00000
      7       2.1238      1.00016
      8       2.2904      1.00641
      9       3.5513     -0.00000
     10       4.8082     -0.00000
     11       5.5018     -0.00000
     12       5.7735     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6784      1.00000
      2      -2.2688      1.00000
      3      -1.1878      1.00000
      4      -0.4649      1.00000
      5       0.2995      1.00000
      6       1.2044      1.00000
      7       2.1238      1.00016
      8       2.2904      1.00641
      9       3.5513     -0.00000
     10       4.8082     -0.00000
     11       5.5018     -0.00000
     12       5.7735     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6784      1.00000
      2      -2.2688      1.00000
      3      -1.1878      1.00000
      4      -0.4649      1.00000
      5       0.2995      1.00000
      6       1.2044      1.00000
      7       2.1238      1.00016
      8       2.2904      1.00641
      9       3.5513     -0.00000
     10       4.8082     -0.00000
     11       5.5018     -0.00000
     12       5.7735     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6784      1.00000
      2      -2.2688      1.00000
      3      -1.1878      1.00000
      4      -0.4649      1.00000
      5       0.2995      1.00000
      6       1.2044      1.00000
      7       2.1238      1.00016
      8       2.2904      1.00641
      9       3.5513     -0.00000
     10       4.8082     -0.00000
     11       5.5018     -0.00000
     12       5.7735     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4418      1.00000
      2      -1.3648      1.00000
      3      -1.3645      1.00000
      4      -0.0768      1.00000
      5      -0.0717      1.00000
      6      -0.0349      1.00000
      7       1.6571      1.00000
      8       1.6588      1.00000
      9       3.1388     -0.00441
     10       4.9325     -0.00000
     11       5.3152     -0.00000
     12       5.3169     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.085  13.802  -0.000  -0.002  -0.000  -0.000  -0.007  -0.000
 13.802  23.556  -0.000  -0.004  -0.000  -0.000  -0.011   0.000
 -0.000  -0.000   1.879   0.000   0.000   5.468   0.000   0.000
 -0.002  -0.004   0.000   1.880   0.000   0.000   5.471   0.000
 -0.000  -0.000   0.000   0.000   1.879   0.000   0.000   5.468
 -0.000  -0.000   5.468   0.000   0.000  15.774   0.000   0.000
 -0.007  -0.011   0.000   5.471   0.000   0.000  15.782  -0.000
 -0.000   0.000   0.000   0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.085  13.802   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.802  23.556   0.000  -0.004   0.000   0.000  -0.011   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.011  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
116.101 -62.010   0.000  -0.190  -0.000  -0.000  -0.007   0.000
-62.010  33.120  -0.000   0.092   0.000   0.000   0.005  -0.000
  0.000  -0.000   2.110  -0.000  -0.000  -0.327   0.000   0.000
 -0.190   0.092  -0.000   1.662  -0.000   0.000  -0.255   0.000
 -0.000   0.000  -0.000  -0.000   2.110   0.000   0.000  -0.327
 -0.000   0.000  -0.327   0.000   0.000   0.051  -0.000  -0.000
 -0.007   0.005   0.000  -0.255   0.000  -0.000   0.039  -0.000
  0.000  -0.000   0.000   0.000  -0.327  -0.000  -0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0014: real time      0.0015
    FORHF :  cpu time    264.3688: real time    266.2165
    FORNL :  cpu time      0.3725: real time      0.3776
    FORCOR:  cpu time      1.8746: real time      1.8853
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.934E-07 -.341E-06 0.157E+03   0.445E-13 0.268E-13 -.156E+03   -.124E-06 0.198E-06 -.110E+01
   0.637E-06 0.286E-05 0.536E+02   -.151E-12 -.899E-13 -.534E+02   -.117E-05 -.329E-05 -.196E+00
   0.294E-05 -.108E-05 -.535E+02   0.151E-12 0.968E-13 0.533E+02   -.302E-05 0.131E-05 0.180E+00
   0.162E-05 0.570E-06 -.157E+03   -.437E-13 -.289E-13 0.156E+03   -.209E-05 -.394E-06 0.112E+01
 -----------------------------------------------------------------------------------------------
   0.512E-05 0.194E-05 -.130E-01   0.721E-15 0.484E-14 0.000E+00   -.640E-05 -.218E-05 0.322E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000      0.023047
      1.42873      0.82488      2.34615        -0.000001     -0.000001     -0.001338
      2.85746      1.64976      4.62146         0.000000      0.000000     -0.011789
      0.00000      0.00000      6.96422         0.000000      0.000001     -0.009920
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000000     -0.009689


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.94513221 eV

  energy  without entropy=      -10.94145657  energy(sigma->0) =      -10.94390700
 
 d Force =-0.1389341E-05[-0.143E-05,-0.135E-05]  d Energy =-0.4511487E-05 0.312E-05
 d Force = 0.3553681E-02[ 0.355E-02, 0.355E-02]  d Ewald  = 0.3553681E-02 0.227E-12


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.8725: real time      1.8837


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.115E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.0019
 eigenvalue spectrum of G is  0.0019


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0054: real time      0.0573
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0487: real time      0.0489
    POTLOK:  cpu time      1.8679: real time      1.8793
    EDDIAG:  cpu time    321.6208: real time    324.2976
    CHARGE:  cpu time      0.2014: real time      0.2032
 writing wavefunctions
     LOOP+:  cpu time   2849.0024: real time   2872.5140


--------------------------------------- Iteration     26(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6491
    SETDIJ:  cpu time      1.2345: real time      1.2401
    TRIAL :  cpu time    320.2820: real time    322.9062
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2021: real time      0.2038
    --------------------------------------------
      LOOP:  cpu time    322.3721: real time    325.0101

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1917136E-03  (-0.4664623E-03)
 number of electron      12.0000000 magnetization      -0.0000007
 augmentation part       -0.0008787 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.11121865
  -Hartree energ DENC   =      -517.86964108
  -exchange      EXHF   =        26.55916969
  -V(xc)+E(xc)   XCENC  =       -66.86932860
  PAW double counting   =     81270.77650221   -81190.01419584
  entropy T*S    EENTRO =        -0.00366774
  eigenvalues    EBANDS =       -34.54444355
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94494445 eV

  energy without entropy =      -10.94127671  energy(sigma->0) =      -10.94372187
  exchange ACFDT corr.  =        -0.00479792  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6492
    SETDIJ:  cpu time      1.2349: real time      1.2403
    TRIAL :  cpu time    321.6048: real time    324.2414
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2028: real time      0.2045
    --------------------------------------------
      LOOP:  cpu time    323.6894: real time    326.3392

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1663072E-03  (-0.1434100E-05)
 number of electron      12.0000000 magnetization      -0.0000006
 augmentation part       -0.0008765 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.11121865
  -Hartree energ DENC   =      -517.63142508
  -exchange      EXHF   =        26.55786117
  -V(xc)+E(xc)   XCENC  =       -66.86977136
  PAW double counting   =     81267.75423983   -81186.99187239
  entropy T*S    EENTRO =        -0.00367254
  eigenvalues    EBANDS =       -34.78112699
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94511076 eV

  energy without entropy =      -10.94143822  energy(sigma->0) =      -10.94388658
  exchange ACFDT corr.  =        -0.00488871  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6431: real time      0.6498
    SETDIJ:  cpu time      1.2286: real time      1.2340
    TRIAL :  cpu time    320.3329: real time    322.9443
    CORREC:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.2022: real time      0.2039
    --------------------------------------------
      LOOP:  cpu time    322.4105: real time    325.0356

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2242083E-04  (-0.1054975E-03)
 number of electron      12.0000000 magnetization      -0.0000006
 augmentation part       -0.0008769 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.11121865
  -Hartree energ DENC   =      -517.48310426
  -exchange      EXHF   =        26.55700402
  -V(xc)+E(xc)   XCENC  =       -66.87007006
  PAW double counting   =     81265.54968400   -81184.78729119
  entropy T*S    EENTRO =        -0.00367206
  eigenvalues    EBANDS =       -34.92829012
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94508834 eV

  energy without entropy =      -10.94141628  energy(sigma->0) =      -10.94386432
  exchange ACFDT corr.  =        -0.00478900  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6492
    SETDIJ:  cpu time      1.2348: real time      1.2401
    TRIAL :  cpu time    320.6020: real time    323.2076
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2020: real time      0.2038
    --------------------------------------------
      LOOP:  cpu time    322.6859: real time    325.3044

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3988776E-04  (-0.1327511E-04)
 number of electron      12.0000000 magnetization      -0.0000006
 augmentation part       -0.0008789 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.11121865
  -Hartree energ DENC   =      -517.50747350
  -exchange      EXHF   =        26.55703715
  -V(xc)+E(xc)   XCENC  =       -66.87007459
  PAW double counting   =     81265.02240639   -81184.26002445
  entropy T*S    EENTRO =        -0.00366980
  eigenvalues    EBANDS =       -34.90397896
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94512822 eV

  energy without entropy =      -10.94145843  energy(sigma->0) =      -10.94390496
  exchange ACFDT corr.  =        -0.00478945  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6442: real time      0.6498
    SETDIJ:  cpu time      1.2356: real time      1.2410
    TRIAL :  cpu time    321.2625: real time    323.8739
    CORREC:  cpu time      0.0029: real time      0.0030
    CHARGE:  cpu time      0.2024: real time      0.2042
    --------------------------------------------
      LOOP:  cpu time    323.3482: real time    325.9723

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2448403E-05  (-0.2605360E-04)
 number of electron      12.0000000 magnetization      -0.0000006
 augmentation part       -0.0008807 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.11121865
  -Hartree energ DENC   =      -517.59376453
  -exchange      EXHF   =        26.55742714
  -V(xc)+E(xc)   XCENC  =       -66.86995837
  PAW double counting   =     81264.91818229   -81184.15582270
  entropy T*S    EENTRO =        -0.00366903
  eigenvalues    EBANDS =       -34.81817650
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94513067 eV

  energy without entropy =      -10.94146164  energy(sigma->0) =      -10.94390766
  exchange ACFDT corr.  =        -0.00479132  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6439: real time      0.6497
    SETDIJ:  cpu time      1.2354: real time      1.2408
    TRIAL :  cpu time    320.1943: real time    322.7943
    CORREC:  cpu time      0.0031: real time      0.0031
    EDDIAG:  cpu time    321.3464: real time    324.0135
    CHARGE:  cpu time      0.2013: real time      0.2030
    --------------------------------------------
      LOOP:  cpu time    643.6251: real time    648.9050

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7905503E-05  (-0.1206407E-05)
 number of electron      12.0000000 magnetization      -0.0000006
 augmentation part       -0.0008817 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.11121865
  -Hartree energ DENC   =      -517.63397112
  -exchange      EXHF   =        26.55759486
  -V(xc)+E(xc)   XCENC  =       -66.86989069
  PAW double counting   =     81264.21885153   -81183.45650750
  entropy T*S    EENTRO =        -0.00366999
  eigenvalues    EBANDS =       -34.77825264
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94513858 eV

  energy without entropy =      -10.94146858  energy(sigma->0) =      -10.94391525
  exchange ACFDT corr.  =        -0.00479203  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9246


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4430       2 -70.3354       3 -70.3397       4 -70.4526
 
 
 
 E-fermi :   2.7073     XC(G=0):  -4.7705     alpha+bet : -8.1680

 Fermi energy:         2.7073244040

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3904      1.00000
      2     -10.0064      1.00000
      3      -8.0335      1.00000
      4      -5.1555      1.00000
      5      -1.8858      1.00000
      6       2.1630      1.00039
      7       4.5259     -0.00000
      8       6.5275     -0.00000
      9       6.7299     -0.00000
     10      10.8458      0.00000
     11      10.8810      0.00000
     12      15.5021      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1823      1.00000
      2      -9.7975      1.00000
      3      -7.8234      1.00000
      4      -4.9411      1.00000
      5      -1.6762      1.00000
      6       2.3677      1.01837
      7       4.7031     -0.00000
      8       6.7003     -0.00000
      9       6.8987     -0.00000
     10      10.9794      0.00000
     11      11.0094      0.00000
     12      12.5983      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1823      1.00000
      2      -9.7975      1.00000
      3      -7.8234      1.00000
      4      -4.9411      1.00000
      5      -1.6762      1.00000
      6       2.3677      1.01837
      7       4.7031     -0.00000
      8       6.7003     -0.00000
      9       6.8987     -0.00000
     10      10.9794      0.00000
     11      11.0094      0.00000
     12      12.5983      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1823      1.00000
      2      -9.7975      1.00000
      3      -7.8234      1.00000
      4      -4.9411      1.00000
      5      -1.6762      1.00000
      6       2.3677      1.01837
      7       4.7031     -0.00000
      8       6.7003     -0.00000
      9       6.8987     -0.00000
     10      10.9794      0.00000
     11      11.0094      0.00000
     12      12.5983      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5581      1.00000
      2      -9.1706      1.00000
      3      -7.1930      1.00000
      4      -4.2995      1.00000
      5      -1.0501      1.00000
      6       2.9571     -0.03541
      7       5.2232     -0.00000
      8       7.1864     -0.00000
      9       7.3684     -0.00000
     10       9.0878      0.00000
     11      10.0736      0.00000
     12      11.4424      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5581      1.00000
      2      -9.1706      1.00000
      3      -7.1930      1.00000
      4      -4.2995      1.00000
      5      -1.0501      1.00000
      6       2.9571     -0.03541
      7       5.2232     -0.00000
      8       7.1864     -0.00000
      9       7.3684     -0.00000
     10       9.0878      0.00000
     11      10.0736      0.00000
     12      11.4424      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5581      1.00000
      2      -9.1706      1.00000
      3      -7.1930      1.00000
      4      -4.2995      1.00000
      5      -1.0501      1.00000
      6       2.9571     -0.03541
      7       5.2232     -0.00000
      8       7.1864     -0.00000
      9       7.3684     -0.00000
     10       9.0878      0.00000
     11      10.0736      0.00000
     12      11.4424      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5170      1.00000
      2      -8.1245      1.00000
      3      -6.1415      1.00000
      4      -3.2350      1.00000
      5      -0.0196      1.00000
      6       3.8030     -0.00000
      7       5.3796     -0.00000
      8       6.2458     -0.00000
      9       6.7484     -0.00000
     10       8.0970     -0.00000
     11       8.2418      0.00000
     12       8.6252      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5170      1.00000
      2      -8.1245      1.00000
      3      -6.1415      1.00000
      4      -3.2350      1.00000
      5      -0.0196      1.00000
      6       3.8030     -0.00000
      7       5.3796     -0.00000
      8       6.2458     -0.00000
      9       6.7484     -0.00000
     10       8.0970     -0.00000
     11       8.2418      0.00000
     12       8.6252      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5170      1.00000
      2      -8.1245      1.00000
      3      -6.1415      1.00000
      4      -3.2350      1.00000
      5      -0.0196      1.00000
      6       3.8030     -0.00000
      7       5.3796     -0.00000
      8       6.2458     -0.00000
      9       6.7484     -0.00000
     10       8.0970     -0.00000
     11       8.2418      0.00000
     12       8.6252      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0570      1.00000
      2      -6.6571      1.00000
      3      -4.6692      1.00000
      4      -1.7705      1.00000
      5       1.2125      1.00000
      6       2.1706      1.00043
      7       3.4693     -0.00000
      8       5.2385     -0.00000
      9       5.4400     -0.00000
     10       7.3837     -0.00000
     11       7.9125     -0.00000
     12       9.2984      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0570      1.00000
      2      -6.6571      1.00000
      3      -4.6692      1.00000
      4      -1.7705      1.00000
      5       1.2125      1.00000
      6       2.1706      1.00043
      7       3.4693     -0.00000
      8       5.2385     -0.00000
      9       5.4400     -0.00000
     10       7.3837     -0.00000
     11       7.9125     -0.00000
     12       9.3162      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0570      1.00000
      2      -6.6571      1.00000
      3      -4.6692      1.00000
      4      -1.7705      1.00000
      5       1.2125      1.00000
      6       2.1706      1.00043
      7       3.4693     -0.00000
      8       5.2385     -0.00000
      9       5.4400     -0.00000
     10       7.3837     -0.00000
     11       7.9125     -0.00000
     12       9.8493      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1745      1.00000
      2      -4.7678      1.00000
      3      -2.7967      1.00000
      4      -1.2173      1.00000
      5      -0.1826      1.00000
      6       0.7516      1.00000
      7       2.3849      1.02200
      8       3.3982     -0.00001
      9       5.1250     -0.00000
     10       6.9448     -0.00000
     11       7.9026     -0.00000
     12       9.3279      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1745      1.00000
      2      -4.7678      1.00000
      3      -2.7967      1.00000
      4      -1.2173      1.00000
      5      -0.1826      1.00000
      6       0.7516      1.00000
      7       2.3849      1.02200
      8       3.3982     -0.00001
      9       5.1250     -0.00000
     10       6.9448     -0.00000
     11       7.9026     -0.00000
     12       8.9786      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1745      1.00000
      2      -4.7678      1.00000
      3      -2.7967      1.00000
      4      -1.2173      1.00000
      5      -0.1826      1.00000
      6       0.7516      1.00000
      7       2.3849      1.02200
      8       3.3982     -0.00001
      9       5.1250     -0.00000
     10       6.9448     -0.00000
     11       7.9026     -0.00000
     12       8.9410      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8888      1.00000
      2      -3.8527      1.00000
      3      -2.5215      1.00000
      4      -2.4626      1.00000
      5      -0.8222      1.00000
      6       0.0412      1.00000
      7       2.4238      1.03087
      8       2.8013      0.15624
      9       5.2787     -0.00000
     10       5.7314     -0.00000
     11       8.5475      0.00000
     12       9.0752      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8888      1.00000
      2      -3.8527      1.00000
      3      -2.5215      1.00000
      4      -2.4626      1.00000
      5      -0.8222      1.00000
      6       0.0412      1.00000
      7       2.4238      1.03087
      8       2.8013      0.15624
      9       5.2787     -0.00000
     10       5.7314     -0.00000
     11       8.5475      0.00000
     12       9.0781      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8888      1.00000
      2      -3.8527      1.00000
      3      -2.5215      1.00000
      4      -2.4626      1.00000
      5      -0.8222      1.00000
      6       0.0412      1.00000
      7       2.4238      1.03087
      8       2.8013      0.15624
      9       5.2787     -0.00000
     10       5.7314     -0.00000
     11       8.5475      0.00000
     12       9.0742      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7662      1.00000
      2      -9.3796      1.00000
      3      -7.4032      1.00000
      4      -4.5131      1.00000
      5      -1.2584      1.00000
      6       2.7650      0.27128
      7       5.0528     -0.00000
      8       7.0379     -0.00000
      9       7.2239     -0.00000
     10      10.7157      0.00000
     11      10.7926      0.00000
     12      11.4153      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7662      1.00000
      2      -9.3796      1.00000
      3      -7.4032      1.00000
      4      -4.5131      1.00000
      5      -1.2584      1.00000
      6       2.7650      0.27128
      7       5.0528     -0.00000
      8       7.0379     -0.00000
      9       7.2239     -0.00000
     10      10.7157      0.00000
     11      10.7926      0.00000
     12      11.4173      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7662      1.00000
      2      -9.3796      1.00000
      3      -7.4032      1.00000
      4      -4.5131      1.00000
      5      -1.2584      1.00000
      6       2.7650      0.27128
      7       5.0528     -0.00000
      8       7.0379     -0.00000
      9       7.2239     -0.00000
     10      10.7157      0.00000
     11      10.7926      0.00000
     12      11.4151      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9336      1.00000
      2      -8.5432      1.00000
      3      -6.5622      1.00000
      4      -3.6598      1.00000
      5      -0.4284      1.00000
      6       3.5095     -0.00000
      7       5.7066     -0.00000
      8       7.1444     -0.00000
      9       7.7380     -0.00000
     10       8.1614     -0.00000
     11       8.5469      0.00000
     12       9.5489      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9336      1.00000
      2      -8.5432      1.00000
      3      -6.5622      1.00000
      4      -3.6598      1.00000
      5      -0.4284      1.00000
      6       3.5095     -0.00000
      7       5.7066     -0.00000
      8       7.1444     -0.00000
      9       7.7380     -0.00000
     10       8.1613     -0.00000
     11       8.5469      0.00000
     12       9.5489      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9336      1.00000
      2      -8.5432      1.00000
      3      -6.5622      1.00000
      4      -3.6598      1.00000
      5      -0.4284      1.00000
      6       3.5095     -0.00000
      7       5.7066     -0.00000
      8       7.1444     -0.00000
      9       7.7380     -0.00000
     10       8.1614     -0.00000
     11       8.5469      0.00000
     12       9.5489      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9336      1.00000
      2      -8.5432      1.00000
      3      -6.5622      1.00000
      4      -3.6598      1.00000
      5      -0.4284      1.00000
      6       3.5095     -0.00000
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      8       7.1444     -0.00000
      9       7.7380     -0.00000
     10       8.1614     -0.00000
     11       8.5469      0.00000
     12       9.5489      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9336      1.00000
      2      -8.5432      1.00000
      3      -6.5622      1.00000
      4      -3.6598      1.00000
      5      -0.4284      1.00000
      6       3.5095     -0.00000
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      8       7.1444     -0.00000
      9       7.7380     -0.00000
     10       8.1614     -0.00000
     11       8.5469      0.00000
     12       9.5489      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9336      1.00000
      2      -8.5432      1.00000
      3      -6.5622      1.00000
      4      -3.6598      1.00000
      5      -0.4284      1.00000
      6       3.5095     -0.00000
      7       5.7066     -0.00000
      8       7.1444     -0.00000
      9       7.7380     -0.00000
     10       8.1613     -0.00000
     11       8.5469      0.00000
     12       9.5491      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6832      1.00000
      2      -7.2864      1.00000
      3      -5.2998      1.00000
      4      -2.3905      1.00000
      5       0.7786      1.00000
      6       3.6312     -0.00000
      7       4.7562     -0.00000
      8       5.3642     -0.00000
      9       6.7216     -0.00000
     10       7.0879     -0.00000
     11       8.1963      0.00000
     12       8.9265      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6832      1.00000
      2      -7.2864      1.00000
      3      -5.2998      1.00000
      4      -2.3905      1.00000
      5       0.7786      1.00000
      6       3.6312     -0.00000
      7       4.7562     -0.00000
      8       5.3642     -0.00000
      9       6.7216     -0.00000
     10       7.0879     -0.00000
     11       8.1963      0.00000
     12       8.9265      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6832      1.00000
      2      -7.2864      1.00000
      3      -5.2998      1.00000
      4      -2.3905      1.00000
      5       0.7786      1.00000
      6       3.6312     -0.00000
      7       4.7562     -0.00000
      8       5.3642     -0.00000
      9       6.7216     -0.00000
     10       7.0879     -0.00000
     11       8.1963      0.00000
     12       8.9265      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6832      1.00000
      2      -7.2864      1.00000
      3      -5.2998      1.00000
      4      -2.3905      1.00000
      5       0.7786      1.00000
      6       3.6312     -0.00000
      7       4.7562     -0.00000
      8       5.3642     -0.00000
      9       6.7216     -0.00000
     10       7.0879     -0.00000
     11       8.1963      0.00000
     12       8.9265      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6832      1.00000
      2      -7.2864      1.00000
      3      -5.2998      1.00000
      4      -2.3905      1.00000
      5       0.7786      1.00000
      6       3.6312     -0.00000
      7       4.7562     -0.00000
      8       5.3642     -0.00000
      9       6.7216     -0.00000
     10       7.0879     -0.00000
     11       8.1963      0.00000
     12       8.9265      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6832      1.00000
      2      -7.2864      1.00000
      3      -5.2998      1.00000
      4      -2.3905      1.00000
      5       0.7786      1.00000
      6       3.6312     -0.00000
      7       4.7562     -0.00000
      8       5.3642     -0.00000
      9       6.7216     -0.00000
     10       7.0879     -0.00000
     11       8.1963      0.00000
     12       8.9265      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0120      1.00000
      2      -5.6071      1.00000
      3      -3.6214      1.00000
      4      -0.7978      1.00000
      5       0.5084      1.00000
      6       1.9370      1.00000
      7       2.7150      0.47588
      8       3.9554     -0.00000
      9       6.0670     -0.00000
     10       6.6548     -0.00000
     11       7.6173     -0.00000
     12       8.3187      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0120      1.00000
      2      -5.6071      1.00000
      3      -3.6214      1.00000
      4      -0.7978      1.00000
      5       0.5084      1.00000
      6       1.9370      1.00000
      7       2.7150      0.47588
      8       3.9554     -0.00000
      9       6.0670     -0.00000
     10       6.6548     -0.00000
     11       7.6173     -0.00000
     12       8.3187      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0120      1.00000
      2      -5.6071      1.00000
      3      -3.6214      1.00000
      4      -0.7978      1.00000
      5       0.5084      1.00000
      6       1.9370      1.00000
      7       2.7150      0.47588
      8       3.9554     -0.00000
      9       6.0670     -0.00000
     10       6.6548     -0.00000
     11       7.6173     -0.00000
     12       8.3187      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0120      1.00000
      2      -5.6071      1.00000
      3      -3.6214      1.00000
      4      -0.7978      1.00000
      5       0.5084      1.00000
      6       1.9370      1.00000
      7       2.7150      0.47588
      8       3.9554     -0.00000
      9       6.0670     -0.00000
     10       6.6548     -0.00000
     11       7.6173     -0.00000
     12       8.3187      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0120      1.00000
      2      -5.6071      1.00000
      3      -3.6214      1.00000
      4      -0.7978      1.00000
      5       0.5084      1.00000
      6       1.9370      1.00000
      7       2.7150      0.47588
      8       3.9554     -0.00000
      9       6.0670     -0.00000
     10       6.6548     -0.00000
     11       7.6173     -0.00000
     12       8.3187      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0120      1.00000
      2      -5.6071      1.00000
      3      -3.6214      1.00000
      4      -0.7978      1.00000
      5       0.5084      1.00000
      6       1.9370      1.00000
      7       2.7150      0.47588
      8       3.9554     -0.00000
      9       6.0670     -0.00000
     10       6.6548     -0.00000
     11       7.6173     -0.00000
     12       8.3187      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9173      1.00000
      2      -3.5133      1.00000
      3      -2.4152      1.00000
      4      -1.6638      1.00000
      5      -0.9140      1.00000
      6       0.9874      1.00000
      7       1.7482      1.00000
      8       3.9524     -0.00000
      9       4.5247     -0.00000
     10       6.7211     -0.00000
     11       7.1652     -0.00000
     12       8.0714     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9173      1.00000
      2      -3.5133      1.00000
      3      -2.4152      1.00000
      4      -1.6638      1.00000
      5      -0.9140      1.00000
      6       0.9874      1.00000
      7       1.7482      1.00000
      8       3.9524     -0.00000
      9       4.5247     -0.00000
     10       6.7211     -0.00000
     11       7.1652     -0.00000
     12       8.0714     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9173      1.00000
      2      -3.5133      1.00000
      3      -2.4152      1.00000
      4      -1.6638      1.00000
      5      -0.9140      1.00000
      6       0.9874      1.00000
      7       1.7482      1.00000
      8       3.9524     -0.00000
      9       4.5247     -0.00000
     10       6.7211     -0.00000
     11       7.1652     -0.00000
     12       8.0714     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9173      1.00000
      2      -3.5133      1.00000
      3      -2.4152      1.00000
      4      -1.6638      1.00000
      5      -0.9140      1.00000
      6       0.9874      1.00000
      7       1.7482      1.00000
      8       3.9524     -0.00000
      9       4.5247     -0.00000
     10       6.7211     -0.00000
     11       7.1652     -0.00000
     12       8.0714     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9173      1.00000
      2      -3.5133      1.00000
      3      -2.4152      1.00000
      4      -1.6638      1.00000
      5      -0.9140      1.00000
      6       0.9874      1.00000
      7       1.7482      1.00000
      8       3.9524     -0.00000
      9       4.5247     -0.00000
     10       6.7211     -0.00000
     11       7.1652     -0.00000
     12       8.0714     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9173      1.00000
      2      -3.5133      1.00000
      3      -2.4152      1.00000
      4      -1.6638      1.00000
      5      -0.9140      1.00000
      6       0.9874      1.00000
      7       1.7482      1.00000
      8       3.9524     -0.00000
      9       4.5247     -0.00000
     10       6.7211     -0.00000
     11       7.1652     -0.00000
     12       8.0714     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8918      1.00000
      2      -7.4960      1.00000
      3      -5.5101      1.00000
      4      -2.5998      1.00000
      5       0.5906      1.00000
      6       4.2820     -0.00000
      7       5.7127     -0.00000
      8       6.1691     -0.00000
      9       6.8389     -0.00000
     10       7.1919     -0.00000
     11       7.3278     -0.00000
     12       8.7146      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8918      1.00000
      2      -7.4960      1.00000
      3      -5.5101      1.00000
      4      -2.5998      1.00000
      5       0.5906      1.00000
      6       4.2820     -0.00000
      7       5.7127     -0.00000
      8       6.1691     -0.00000
      9       6.8389     -0.00000
     10       7.1919     -0.00000
     11       7.3278     -0.00000
     12       8.7146      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8918      1.00000
      2      -7.4960      1.00000
      3      -5.5101      1.00000
      4      -2.5998      1.00000
      5       0.5906      1.00000
      6       4.2820     -0.00000
      7       5.7127     -0.00000
      8       6.1691     -0.00000
      9       6.8389     -0.00000
     10       7.1919     -0.00000
     11       7.3278     -0.00000
     12       8.7146      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4304      1.00000
      2      -6.0270      1.00000
      3      -4.0387      1.00000
      4      -1.1488      1.00000
      5       1.7953      1.00000
      6       2.7583      0.31270
      7       4.0398     -0.00000
      8       4.7952     -0.00000
      9       5.6881     -0.00000
     10       5.9763     -0.00000
     11       6.6594     -0.00000
     12       7.7846     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4304      1.00000
      2      -6.0270      1.00000
      3      -4.0387      1.00000
      4      -1.1488      1.00000
      5       1.7953      1.00000
      6       2.7583      0.31270
      7       4.0398     -0.00000
      8       4.7952     -0.00000
      9       5.6881     -0.00000
     10       5.9763     -0.00000
     11       6.6594     -0.00000
     12       7.7846     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4304      1.00000
      2      -6.0270      1.00000
      3      -4.0387      1.00000
      4      -1.1488      1.00000
      5       1.7953      1.00000
      6       2.7583      0.31270
      7       4.0398     -0.00000
      8       4.7952     -0.00000
      9       5.6881     -0.00000
     10       5.9763     -0.00000
     11       6.6594     -0.00000
     12       7.7846     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4304      1.00000
      2      -6.0270      1.00000
      3      -4.0387      1.00000
      4      -1.1488      1.00000
      5       1.7953      1.00000
      6       2.7583      0.31270
      7       4.0398     -0.00000
      8       4.7952     -0.00000
      9       5.6881     -0.00000
     10       5.9763     -0.00000
     11       6.6594     -0.00000
     12       7.7846     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4304      1.00000
      2      -6.0270      1.00000
      3      -4.0387      1.00000
      4      -1.1488      1.00000
      5       1.7953      1.00000
      6       2.7583      0.31270
      7       4.0398     -0.00000
      8       4.7952     -0.00000
      9       5.6881     -0.00000
     10       5.9763     -0.00000
     11       6.6594     -0.00000
     12       7.7846     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4304      1.00000
      2      -6.0270      1.00000
      3      -4.0387      1.00000
      4      -1.1488      1.00000
      5       1.7953      1.00000
      6       2.7583      0.31270
      7       4.0398     -0.00000
      8       4.7952     -0.00000
      9       5.6881     -0.00000
     10       5.9763     -0.00000
     11       6.6594     -0.00000
     12       7.7846     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5464      1.00000
      2      -4.1376      1.00000
      3      -2.1736      1.00000
      4      -0.6019      1.00000
      5       0.4171      1.00000
      6       1.3487      1.00000
      7       2.9328     -0.03338
      8       3.7692     -0.00000
      9       4.4650     -0.00000
     10       5.4410     -0.00000
     11       6.2201     -0.00000
     12       7.6447     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5464      1.00000
      2      -4.1376      1.00000
      3      -2.1736      1.00000
      4      -0.6019      1.00000
      5       0.4171      1.00000
      6       1.3487      1.00000
      7       2.9328     -0.03338
      8       3.7692     -0.00000
      9       4.4650     -0.00000
     10       5.4410     -0.00000
     11       6.2201     -0.00000
     12       7.6446     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5464      1.00000
      2      -4.1376      1.00000
      3      -2.1736      1.00000
      4      -0.6019      1.00000
      5       0.4171      1.00000
      6       1.3487      1.00000
      7       2.9328     -0.03338
      8       3.7692     -0.00000
      9       4.4650     -0.00000
     10       5.4410     -0.00000
     11       6.2201     -0.00000
     12       7.6444     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5464      1.00000
      2      -4.1376      1.00000
      3      -2.1736      1.00000
      4      -0.6019      1.00000
      5       0.4171      1.00000
      6       1.3487      1.00000
      7       2.9328     -0.03338
      8       3.7692     -0.00000
      9       4.4650     -0.00000
     10       5.4410     -0.00000
     11       6.2201     -0.00000
     12       7.6444     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5464      1.00000
      2      -4.1376      1.00000
      3      -2.1736      1.00000
      4      -0.6019      1.00000
      5       0.4171      1.00000
      6       1.3487      1.00000
      7       2.9328     -0.03338
      8       3.7692     -0.00000
      9       4.4650     -0.00000
     10       5.4410     -0.00000
     11       6.2201     -0.00000
     12       7.6445     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5464      1.00000
      2      -4.1376      1.00000
      3      -2.1736      1.00000
      4      -0.6019      1.00000
      5       0.4171      1.00000
      6       1.3487      1.00000
      7       2.9328     -0.03338
      8       3.7692     -0.00000
      9       4.4650     -0.00000
     10       5.4410     -0.00000
     11       6.2201     -0.00000
     12       7.6444     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2644      1.00000
      2      -3.2226      1.00000
      3      -1.8892      1.00000
      4      -1.8485      1.00000
      5      -0.2227      1.00000
      6       0.6623      1.00000
      7       2.9131     -0.02730
      8       3.1548     -0.00376
      9       4.3073     -0.00000
     10       5.6278     -0.00000
     11       5.9982     -0.00000
     12       6.4724     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2644      1.00000
      2      -3.2226      1.00000
      3      -1.8892      1.00000
      4      -1.8485      1.00000
      5      -0.2227      1.00000
      6       0.6623      1.00000
      7       2.9131     -0.02730
      8       3.1548     -0.00376
      9       4.3073     -0.00000
     10       5.6278     -0.00000
     11       5.9982     -0.00000
     12       6.4724     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2644      1.00000
      2      -3.2226      1.00000
      3      -1.8892      1.00000
      4      -1.8485      1.00000
      5      -0.2227      1.00000
      6       0.6623      1.00000
      7       2.9131     -0.02730
      8       3.1548     -0.00376
      9       4.3073     -0.00000
     10       5.6278     -0.00000
     11       5.9982     -0.00000
     12       6.4724     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7562      1.00000
      2      -4.3468      1.00000
      3      -2.3719      1.00000
      4       0.3533      1.00000
      5       1.5589      1.00000
      6       1.8514      1.00000
      7       3.0080     -0.02785
      8       3.2980     -0.00013
      9       4.0408     -0.00000
     10       4.7970     -0.00000
     11       5.6293     -0.00000
     12       7.3429     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7562      1.00000
      2      -4.3468      1.00000
      3      -2.3719      1.00000
      4       0.3533      1.00000
      5       1.5589      1.00000
      6       1.8514      1.00000
      7       3.0080     -0.02785
      8       3.2980     -0.00013
      9       4.0408     -0.00000
     10       4.7970     -0.00000
     11       5.6293     -0.00000
     12       7.3429     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7562      1.00000
      2      -4.3468      1.00000
      3      -2.3719      1.00000
      4       0.3533      1.00000
      5       1.5589      1.00000
      6       1.8514      1.00000
      7       3.0080     -0.02785
      8       3.2980     -0.00013
      9       4.0408     -0.00000
     10       4.7970     -0.00000
     11       5.6293     -0.00000
     12       7.3429     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6612      1.00000
      2      -2.2619      1.00000
      3      -1.1707      1.00000
      4      -0.4580      1.00000
      5       0.3059      1.00000
      6       1.2217      1.00000
      7       2.1284      1.00016
      8       2.2965      1.00642
      9       3.5570     -0.00000
     10       4.8123     -0.00000
     11       5.5081     -0.00000
     12       5.7787     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6612      1.00000
      2      -2.2619      1.00000
      3      -1.1707      1.00000
      4      -0.4580      1.00000
      5       0.3059      1.00000
      6       1.2217      1.00000
      7       2.1284      1.00016
      8       2.2965      1.00642
      9       3.5570     -0.00000
     10       4.8123     -0.00000
     11       5.5081     -0.00000
     12       5.7787     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6612      1.00000
      2      -2.2619      1.00000
      3      -1.1707      1.00000
      4      -0.4580      1.00000
      5       0.3059      1.00000
      6       1.2217      1.00000
      7       2.1284      1.00016
      8       2.2965      1.00642
      9       3.5570     -0.00000
     10       4.8123     -0.00000
     11       5.5081     -0.00000
     12       5.7787     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6612      1.00000
      2      -2.2619      1.00000
      3      -1.1707      1.00000
      4      -0.4580      1.00000
      5       0.3059      1.00000
      6       1.2217      1.00000
      7       2.1284      1.00016
      8       2.2965      1.00642
      9       3.5570     -0.00000
     10       4.8123     -0.00000
     11       5.5081     -0.00000
     12       5.7787     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6612      1.00000
      2      -2.2619      1.00000
      3      -1.1707      1.00000
      4      -0.4580      1.00000
      5       0.3059      1.00000
      6       1.2217      1.00000
      7       2.1284      1.00016
      8       2.2965      1.00642
      9       3.5570     -0.00000
     10       4.8123     -0.00000
     11       5.5081     -0.00000
     12       5.7787     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6612      1.00000
      2      -2.2619      1.00000
      3      -1.1707      1.00000
      4      -0.4580      1.00000
      5       0.3059      1.00000
      6       1.2217      1.00000
      7       2.1284      1.00016
      8       2.2965      1.00642
      9       3.5570     -0.00000
     10       4.8123     -0.00000
     11       5.5081     -0.00000
     12       5.7787     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4245      1.00000
      2      -1.3476      1.00000
      3      -1.3470      1.00000
      4      -0.0724      1.00000
      5      -0.0656      1.00000
      6      -0.0242      1.00000
      7       1.6607      1.00000
      8       1.6653      1.00000
      9       3.1442     -0.00438
     10       4.9328     -0.00000
     11       5.3240     -0.00000
     12       5.3241     -0.00000
 Fermi energy:         2.7073244040

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3904      1.00000
      2     -10.0064      1.00000
      3      -8.0335      1.00000
      4      -5.1555      1.00000
      5      -1.8858      1.00000
      6       2.1630      1.00039
      7       4.5259     -0.00000
      8       6.5275     -0.00000
      9       6.7299     -0.00000
     10      10.8458      0.00000
     11      10.8810      0.00000
     12      15.5005      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1823      1.00000
      2      -9.7975      1.00000
      3      -7.8234      1.00000
      4      -4.9411      1.00000
      5      -1.6762      1.00000
      6       2.3677      1.01837
      7       4.7031     -0.00000
      8       6.7003     -0.00000
      9       6.8987     -0.00000
     10      10.9794      0.00000
     11      11.0094      0.00000
     12      12.5983      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1823      1.00000
      2      -9.7975      1.00000
      3      -7.8234      1.00000
      4      -4.9411      1.00000
      5      -1.6762      1.00000
      6       2.3677      1.01837
      7       4.7031     -0.00000
      8       6.7003     -0.00000
      9       6.8987     -0.00000
     10      10.9794      0.00000
     11      11.0094      0.00000
     12      12.5983      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1823      1.00000
      2      -9.7975      1.00000
      3      -7.8234      1.00000
      4      -4.9411      1.00000
      5      -1.6762      1.00000
      6       2.3677      1.01837
      7       4.7031     -0.00000
      8       6.7003     -0.00000
      9       6.8987     -0.00000
     10      10.9794      0.00000
     11      11.0094      0.00000
     12      12.5983      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5581      1.00000
      2      -9.1706      1.00000
      3      -7.1930      1.00000
      4      -4.2995      1.00000
      5      -1.0501      1.00000
      6       2.9571     -0.03541
      7       5.2232     -0.00000
      8       7.1864     -0.00000
      9       7.3684     -0.00000
     10       9.0878      0.00000
     11      10.0736      0.00000
     12      11.4423      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5581      1.00000
      2      -9.1706      1.00000
      3      -7.1930      1.00000
      4      -4.2995      1.00000
      5      -1.0501      1.00000
      6       2.9571     -0.03541
      7       5.2232     -0.00000
      8       7.1864     -0.00000
      9       7.3684     -0.00000
     10       9.0878      0.00000
     11      10.0736      0.00000
     12      11.4423      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5581      1.00000
      2      -9.1706      1.00000
      3      -7.1930      1.00000
      4      -4.2995      1.00000
      5      -1.0501      1.00000
      6       2.9571     -0.03541
      7       5.2232     -0.00000
      8       7.1864     -0.00000
      9       7.3684     -0.00000
     10       9.0878      0.00000
     11      10.0736      0.00000
     12      11.4423      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5170      1.00000
      2      -8.1245      1.00000
      3      -6.1415      1.00000
      4      -3.2350      1.00000
      5      -0.0196      1.00000
      6       3.8030     -0.00000
      7       5.3796     -0.00000
      8       6.2458     -0.00000
      9       6.7484     -0.00000
     10       8.0970     -0.00000
     11       8.2418      0.00000
     12       8.6252      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5170      1.00000
      2      -8.1245      1.00000
      3      -6.1415      1.00000
      4      -3.2350      1.00000
      5      -0.0196      1.00000
      6       3.8030     -0.00000
      7       5.3796     -0.00000
      8       6.2458     -0.00000
      9       6.7484     -0.00000
     10       8.0970     -0.00000
     11       8.2418      0.00000
     12       8.6252      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5170      1.00000
      2      -8.1245      1.00000
      3      -6.1415      1.00000
      4      -3.2350      1.00000
      5      -0.0196      1.00000
      6       3.8030     -0.00000
      7       5.3796     -0.00000
      8       6.2458     -0.00000
      9       6.7484     -0.00000
     10       8.0970     -0.00000
     11       8.2418      0.00000
     12       8.6252      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0570      1.00000
      2      -6.6571      1.00000
      3      -4.6692      1.00000
      4      -1.7705      1.00000
      5       1.2125      1.00000
      6       2.1706      1.00043
      7       3.4693     -0.00000
      8       5.2385     -0.00000
      9       5.4400     -0.00000
     10       7.3837     -0.00000
     11       7.9125     -0.00000
     12       9.2708      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0570      1.00000
      2      -6.6571      1.00000
      3      -4.6692      1.00000
      4      -1.7705      1.00000
      5       1.2125      1.00000
      6       2.1706      1.00043
      7       3.4693     -0.00000
      8       5.2385     -0.00000
      9       5.4400     -0.00000
     10       7.3837     -0.00000
     11       7.9125     -0.00000
     12       9.2796      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0570      1.00000
      2      -6.6571      1.00000
      3      -4.6692      1.00000
      4      -1.7705      1.00000
      5       1.2125      1.00000
      6       2.1706      1.00043
      7       3.4693     -0.00000
      8       5.2385     -0.00000
      9       5.4400     -0.00000
     10       7.3837     -0.00000
     11       7.9125     -0.00000
     12       9.2720      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1745      1.00000
      2      -4.7678      1.00000
      3      -2.7967      1.00000
      4      -1.2173      1.00000
      5      -0.1826      1.00000
      6       0.7516      1.00000
      7       2.3849      1.02200
      8       3.3982     -0.00001
      9       5.1250     -0.00000
     10       6.9448     -0.00000
     11       7.9026     -0.00000
     12       9.0007      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1745      1.00000
      2      -4.7678      1.00000
      3      -2.7967      1.00000
      4      -1.2173      1.00000
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      9       5.1250     -0.00000
     10       6.9448     -0.00000
     11       7.9026     -0.00000
     12       8.9347      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1745      1.00000
      2      -4.7678      1.00000
      3      -2.7967      1.00000
      4      -1.2173      1.00000
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     10       6.9448     -0.00000
     11       7.9026     -0.00000
     12       8.9436      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8888      1.00000
      2      -3.8527      1.00000
      3      -2.5215      1.00000
      4      -2.4626      1.00000
      5      -0.8222      1.00000
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      7       2.4238      1.03087
      8       2.8013      0.15624
      9       5.2787     -0.00000
     10       5.7314     -0.00000
     11       8.5475      0.00000
     12       9.0743      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8888      1.00000
      2      -3.8527      1.00000
      3      -2.5215      1.00000
      4      -2.4626      1.00000
      5      -0.8222      1.00000
      6       0.0412      1.00000
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      8       2.8013      0.15624
      9       5.2787     -0.00000
     10       5.7314     -0.00000
     11       8.5475      0.00000
     12       9.0744      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8888      1.00000
      2      -3.8527      1.00000
      3      -2.5215      1.00000
      4      -2.4626      1.00000
      5      -0.8222      1.00000
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      9       5.2787     -0.00000
     10       5.7314     -0.00000
     11       8.5475      0.00000
     12       9.0742      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7662      1.00000
      2      -9.3796      1.00000
      3      -7.4032      1.00000
      4      -4.5131      1.00000
      5      -1.2584      1.00000
      6       2.7650      0.27128
      7       5.0528     -0.00000
      8       7.0379     -0.00000
      9       7.2239     -0.00000
     10      10.7157      0.00000
     11      10.7926      0.00000
     12      11.4159      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7662      1.00000
      2      -9.3796      1.00000
      3      -7.4032      1.00000
      4      -4.5131      1.00000
      5      -1.2584      1.00000
      6       2.7650      0.27128
      7       5.0528     -0.00000
      8       7.0379     -0.00000
      9       7.2239     -0.00000
     10      10.7157      0.00000
     11      10.7926      0.00000
     12      11.4156      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7662      1.00000
      2      -9.3796      1.00000
      3      -7.4032      1.00000
      4      -4.5131      1.00000
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      6       2.7650      0.27128
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      8       7.0379     -0.00000
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     10      10.7157      0.00000
     11      10.7926      0.00000
     12      11.4178      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9336      1.00000
      2      -8.5432      1.00000
      3      -6.5622      1.00000
      4      -3.6598      1.00000
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      9       7.7380     -0.00000
     10       8.1614     -0.00000
     11       8.5469      0.00000
     12       9.5489      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9336      1.00000
      2      -8.5432      1.00000
      3      -6.5622      1.00000
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      6       3.5095     -0.00000
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      9       7.7380     -0.00000
     10       8.1613     -0.00000
     11       8.5469      0.00000
     12       9.5489      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9336      1.00000
      2      -8.5432      1.00000
      3      -6.5622      1.00000
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      9       7.7380     -0.00000
     10       8.1614     -0.00000
     11       8.5469      0.00000
     12       9.5489      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9336      1.00000
      2      -8.5432      1.00000
      3      -6.5622      1.00000
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      9       7.7380     -0.00000
     10       8.1614     -0.00000
     11       8.5469      0.00000
     12       9.5489      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9336      1.00000
      2      -8.5432      1.00000
      3      -6.5622      1.00000
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     10       8.1614     -0.00000
     11       8.5469      0.00000
     12       9.5489      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9336      1.00000
      2      -8.5432      1.00000
      3      -6.5622      1.00000
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     10       8.1613     -0.00000
     11       8.5469      0.00000
     12       9.5489      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6832      1.00000
      2      -7.2864      1.00000
      3      -5.2998      1.00000
      4      -2.3905      1.00000
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      9       6.7216     -0.00000
     10       7.0879     -0.00000
     11       8.1963      0.00000
     12       8.9245      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6832      1.00000
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      3      -5.2998      1.00000
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      9       6.7216     -0.00000
     10       7.0879     -0.00000
     11       8.1963      0.00000
     12       8.9246      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6832      1.00000
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      3      -5.2998      1.00000
      4      -2.3905      1.00000
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      9       6.7216     -0.00000
     10       7.0879     -0.00000
     11       8.1963      0.00000
     12       8.9246      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6832      1.00000
      2      -7.2864      1.00000
      3      -5.2998      1.00000
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      9       6.7216     -0.00000
     10       7.0879     -0.00000
     11       8.1963      0.00000
     12       8.9245      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6832      1.00000
      2      -7.2864      1.00000
      3      -5.2998      1.00000
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     10       7.0879     -0.00000
     11       8.1963      0.00000
     12       8.9245      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6832      1.00000
      2      -7.2864      1.00000
      3      -5.2998      1.00000
      4      -2.3905      1.00000
      5       0.7786      1.00000
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      9       6.7216     -0.00000
     10       7.0879     -0.00000
     11       8.1963      0.00000
     12       8.9246      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0120      1.00000
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      3      -3.6214      1.00000
      4      -0.7978      1.00000
      5       0.5084      1.00000
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      8       3.9554     -0.00000
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     10       6.6548     -0.00000
     11       7.6173     -0.00000
     12       8.3175      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0120      1.00000
      2      -5.6071      1.00000
      3      -3.6214      1.00000
      4      -0.7978      1.00000
      5       0.5084      1.00000
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     10       6.6548     -0.00000
     11       7.6173     -0.00000
     12       8.3175      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0120      1.00000
      2      -5.6071      1.00000
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     10       6.6548     -0.00000
     11       7.6173     -0.00000
     12       8.3175      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0120      1.00000
      2      -5.6071      1.00000
      3      -3.6214      1.00000
      4      -0.7978      1.00000
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      8       3.9554     -0.00000
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     10       6.6548     -0.00000
     11       7.6173     -0.00000
     12       8.3175      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0120      1.00000
      2      -5.6071      1.00000
      3      -3.6214      1.00000
      4      -0.7978      1.00000
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      8       3.9554     -0.00000
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     10       6.6548     -0.00000
     11       7.6173     -0.00000
     12       8.3175      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0120      1.00000
      2      -5.6071      1.00000
      3      -3.6214      1.00000
      4      -0.7978      1.00000
      5       0.5084      1.00000
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      8       3.9554     -0.00000
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     10       6.6548     -0.00000
     11       7.6173     -0.00000
     12       8.3175      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9173      1.00000
      2      -3.5133      1.00000
      3      -2.4152      1.00000
      4      -1.6638      1.00000
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     10       6.7211     -0.00000
     11       7.1652     -0.00000
     12       8.0714     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9173      1.00000
      2      -3.5133      1.00000
      3      -2.4152      1.00000
      4      -1.6638      1.00000
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     10       6.7211     -0.00000
     11       7.1652     -0.00000
     12       8.0714     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9173      1.00000
      2      -3.5133      1.00000
      3      -2.4152      1.00000
      4      -1.6638      1.00000
      5      -0.9140      1.00000
      6       0.9874      1.00000
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      8       3.9524     -0.00000
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     10       6.7211     -0.00000
     11       7.1652     -0.00000
     12       8.0714     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9173      1.00000
      2      -3.5133      1.00000
      3      -2.4152      1.00000
      4      -1.6638      1.00000
      5      -0.9140      1.00000
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      8       3.9524     -0.00000
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     10       6.7211     -0.00000
     11       7.1652     -0.00000
     12       8.0714     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9173      1.00000
      2      -3.5133      1.00000
      3      -2.4152      1.00000
      4      -1.6638      1.00000
      5      -0.9140      1.00000
      6       0.9874      1.00000
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      8       3.9524     -0.00000
      9       4.5247     -0.00000
     10       6.7211     -0.00000
     11       7.1652     -0.00000
     12       8.0714     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9173      1.00000
      2      -3.5133      1.00000
      3      -2.4152      1.00000
      4      -1.6638      1.00000
      5      -0.9140      1.00000
      6       0.9874      1.00000
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      8       3.9524     -0.00000
      9       4.5247     -0.00000
     10       6.7211     -0.00000
     11       7.1652     -0.00000
     12       8.0714     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8918      1.00000
      2      -7.4960      1.00000
      3      -5.5101      1.00000
      4      -2.5998      1.00000
      5       0.5906      1.00000
      6       4.2820     -0.00000
      7       5.7127     -0.00000
      8       6.1691     -0.00000
      9       6.8389     -0.00000
     10       7.1919     -0.00000
     11       7.3278     -0.00000
     12       8.7146      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8918      1.00000
      2      -7.4960      1.00000
      3      -5.5101      1.00000
      4      -2.5998      1.00000
      5       0.5906      1.00000
      6       4.2820     -0.00000
      7       5.7127     -0.00000
      8       6.1691     -0.00000
      9       6.8389     -0.00000
     10       7.1919     -0.00000
     11       7.3278     -0.00000
     12       8.7146      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8918      1.00000
      2      -7.4960      1.00000
      3      -5.5101      1.00000
      4      -2.5998      1.00000
      5       0.5906      1.00000
      6       4.2820     -0.00000
      7       5.7127     -0.00000
      8       6.1691     -0.00000
      9       6.8389     -0.00000
     10       7.1919     -0.00000
     11       7.3278     -0.00000
     12       8.7146      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4304      1.00000
      2      -6.0270      1.00000
      3      -4.0387      1.00000
      4      -1.1488      1.00000
      5       1.7953      1.00000
      6       2.7583      0.31270
      7       4.0398     -0.00000
      8       4.7952     -0.00000
      9       5.6881     -0.00000
     10       5.9763     -0.00000
     11       6.6594     -0.00000
     12       7.7846     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4304      1.00000
      2      -6.0270      1.00000
      3      -4.0387      1.00000
      4      -1.1488      1.00000
      5       1.7953      1.00000
      6       2.7583      0.31270
      7       4.0398     -0.00000
      8       4.7952     -0.00000
      9       5.6881     -0.00000
     10       5.9763     -0.00000
     11       6.6594     -0.00000
     12       7.7846     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4304      1.00000
      2      -6.0270      1.00000
      3      -4.0387      1.00000
      4      -1.1488      1.00000
      5       1.7953      1.00000
      6       2.7583      0.31270
      7       4.0398     -0.00000
      8       4.7952     -0.00000
      9       5.6881     -0.00000
     10       5.9763     -0.00000
     11       6.6594     -0.00000
     12       7.7846     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4304      1.00000
      2      -6.0270      1.00000
      3      -4.0387      1.00000
      4      -1.1488      1.00000
      5       1.7953      1.00000
      6       2.7583      0.31270
      7       4.0398     -0.00000
      8       4.7952     -0.00000
      9       5.6881     -0.00000
     10       5.9763     -0.00000
     11       6.6594     -0.00000
     12       7.7846     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4304      1.00000
      2      -6.0270      1.00000
      3      -4.0387      1.00000
      4      -1.1488      1.00000
      5       1.7953      1.00000
      6       2.7583      0.31270
      7       4.0398     -0.00000
      8       4.7952     -0.00000
      9       5.6881     -0.00000
     10       5.9763     -0.00000
     11       6.6594     -0.00000
     12       7.7846     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4304      1.00000
      2      -6.0270      1.00000
      3      -4.0387      1.00000
      4      -1.1488      1.00000
      5       1.7953      1.00000
      6       2.7583      0.31270
      7       4.0398     -0.00000
      8       4.7952     -0.00000
      9       5.6881     -0.00000
     10       5.9763     -0.00000
     11       6.6594     -0.00000
     12       7.7846     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5464      1.00000
      2      -4.1376      1.00000
      3      -2.1736      1.00000
      4      -0.6019      1.00000
      5       0.4171      1.00000
      6       1.3487      1.00000
      7       2.9328     -0.03338
      8       3.7692     -0.00000
      9       4.4650     -0.00000
     10       5.4410     -0.00000
     11       6.2201     -0.00000
     12       7.6448     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5464      1.00000
      2      -4.1376      1.00000
      3      -2.1736      1.00000
      4      -0.6019      1.00000
      5       0.4171      1.00000
      6       1.3487      1.00000
      7       2.9328     -0.03338
      8       3.7692     -0.00000
      9       4.4650     -0.00000
     10       5.4410     -0.00000
     11       6.2201     -0.00000
     12       7.6448     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5464      1.00000
      2      -4.1376      1.00000
      3      -2.1736      1.00000
      4      -0.6019      1.00000
      5       0.4171      1.00000
      6       1.3487      1.00000
      7       2.9328     -0.03338
      8       3.7692     -0.00000
      9       4.4650     -0.00000
     10       5.4410     -0.00000
     11       6.2201     -0.00000
     12       7.6450     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5464      1.00000
      2      -4.1376      1.00000
      3      -2.1736      1.00000
      4      -0.6019      1.00000
      5       0.4171      1.00000
      6       1.3487      1.00000
      7       2.9328     -0.03338
      8       3.7692     -0.00000
      9       4.4650     -0.00000
     10       5.4410     -0.00000
     11       6.2201     -0.00000
     12       7.6449     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5464      1.00000
      2      -4.1376      1.00000
      3      -2.1736      1.00000
      4      -0.6019      1.00000
      5       0.4171      1.00000
      6       1.3487      1.00000
      7       2.9328     -0.03338
      8       3.7692     -0.00000
      9       4.4650     -0.00000
     10       5.4410     -0.00000
     11       6.2201     -0.00000
     12       7.6450     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5464      1.00000
      2      -4.1376      1.00000
      3      -2.1736      1.00000
      4      -0.6019      1.00000
      5       0.4171      1.00000
      6       1.3487      1.00000
      7       2.9328     -0.03338
      8       3.7692     -0.00000
      9       4.4650     -0.00000
     10       5.4410     -0.00000
     11       6.2201     -0.00000
     12       7.6449     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2644      1.00000
      2      -3.2226      1.00000
      3      -1.8892      1.00000
      4      -1.8485      1.00000
      5      -0.2227      1.00000
      6       0.6623      1.00000
      7       2.9131     -0.02730
      8       3.1548     -0.00376
      9       4.3073     -0.00000
     10       5.6278     -0.00000
     11       5.9982     -0.00000
     12       6.4724     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2644      1.00000
      2      -3.2226      1.00000
      3      -1.8892      1.00000
      4      -1.8485      1.00000
      5      -0.2227      1.00000
      6       0.6623      1.00000
      7       2.9131     -0.02730
      8       3.1548     -0.00376
      9       4.3073     -0.00000
     10       5.6278     -0.00000
     11       5.9982     -0.00000
     12       6.4724     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2644      1.00000
      2      -3.2226      1.00000
      3      -1.8892      1.00000
      4      -1.8485      1.00000
      5      -0.2227      1.00000
      6       0.6623      1.00000
      7       2.9131     -0.02730
      8       3.1548     -0.00376
      9       4.3073     -0.00000
     10       5.6278     -0.00000
     11       5.9982     -0.00000
     12       6.4724     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7562      1.00000
      2      -4.3468      1.00000
      3      -2.3719      1.00000
      4       0.3533      1.00000
      5       1.5589      1.00000
      6       1.8514      1.00000
      7       3.0080     -0.02785
      8       3.2980     -0.00013
      9       4.0408     -0.00000
     10       4.7970     -0.00000
     11       5.6293     -0.00000
     12       7.3428     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7562      1.00000
      2      -4.3468      1.00000
      3      -2.3719      1.00000
      4       0.3533      1.00000
      5       1.5589      1.00000
      6       1.8514      1.00000
      7       3.0080     -0.02785
      8       3.2980     -0.00013
      9       4.0408     -0.00000
     10       4.7970     -0.00000
     11       5.6293     -0.00000
     12       7.3428     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7562      1.00000
      2      -4.3468      1.00000
      3      -2.3719      1.00000
      4       0.3533      1.00000
      5       1.5589      1.00000
      6       1.8514      1.00000
      7       3.0080     -0.02785
      8       3.2980     -0.00013
      9       4.0408     -0.00000
     10       4.7970     -0.00000
     11       5.6293     -0.00000
     12       7.3429     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6612      1.00000
      2      -2.2619      1.00000
      3      -1.1707      1.00000
      4      -0.4580      1.00000
      5       0.3059      1.00000
      6       1.2217      1.00000
      7       2.1284      1.00016
      8       2.2965      1.00642
      9       3.5570     -0.00000
     10       4.8123     -0.00000
     11       5.5081     -0.00000
     12       5.7787     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6612      1.00000
      2      -2.2619      1.00000
      3      -1.1707      1.00000
      4      -0.4580      1.00000
      5       0.3059      1.00000
      6       1.2217      1.00000
      7       2.1284      1.00016
      8       2.2965      1.00642
      9       3.5570     -0.00000
     10       4.8123     -0.00000
     11       5.5081     -0.00000
     12       5.7787     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6612      1.00000
      2      -2.2619      1.00000
      3      -1.1707      1.00000
      4      -0.4580      1.00000
      5       0.3059      1.00000
      6       1.2217      1.00000
      7       2.1284      1.00016
      8       2.2965      1.00642
      9       3.5570     -0.00000
     10       4.8123     -0.00000
     11       5.5081     -0.00000
     12       5.7787     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6612      1.00000
      2      -2.2619      1.00000
      3      -1.1707      1.00000
      4      -0.4580      1.00000
      5       0.3059      1.00000
      6       1.2217      1.00000
      7       2.1284      1.00016
      8       2.2965      1.00642
      9       3.5570     -0.00000
     10       4.8123     -0.00000
     11       5.5081     -0.00000
     12       5.7787     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6612      1.00000
      2      -2.2619      1.00000
      3      -1.1707      1.00000
      4      -0.4580      1.00000
      5       0.3059      1.00000
      6       1.2217      1.00000
      7       2.1284      1.00016
      8       2.2965      1.00642
      9       3.5570     -0.00000
     10       4.8123     -0.00000
     11       5.5081     -0.00000
     12       5.7787     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6612      1.00000
      2      -2.2619      1.00000
      3      -1.1707      1.00000
      4      -0.4580      1.00000
      5       0.3059      1.00000
      6       1.2217      1.00000
      7       2.1284      1.00016
      8       2.2965      1.00642
      9       3.5570     -0.00000
     10       4.8123     -0.00000
     11       5.5081     -0.00000
     12       5.7787     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4245      1.00000
      2      -1.3476      1.00000
      3      -1.3470      1.00000
      4      -0.0724      1.00000
      5      -0.0656      1.00000
      6      -0.0242      1.00000
      7       1.6607      1.00000
      8       1.6653      1.00000
      9       3.1442     -0.00438
     10       4.9328     -0.00000
     11       5.3240     -0.00000
     12       5.3241     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.085  13.802   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.802  23.556   0.000  -0.004   0.000   0.000  -0.011   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.011  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.085  13.802  -0.000  -0.002   0.000  -0.000  -0.007  -0.000
 13.802  23.556  -0.000  -0.004   0.000  -0.000  -0.011  -0.000
 -0.000  -0.000   1.879   0.000   0.000   5.468   0.000   0.000
 -0.002  -0.004   0.000   1.880  -0.000   0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000  -0.000   5.468   0.000   0.000  15.774   0.000   0.000
 -0.007  -0.011   0.000   5.471  -0.000   0.000  15.782  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
116.104 -62.012   0.000  -0.187   0.000  -0.000  -0.007  -0.000
-62.012  33.122  -0.000   0.091  -0.000   0.000   0.005   0.000
  0.000  -0.000   2.110  -0.000  -0.000  -0.327   0.000   0.000
 -0.187   0.091  -0.000   1.662  -0.000   0.000  -0.255   0.000
  0.000  -0.000  -0.000  -0.000   2.110   0.000   0.000  -0.327
 -0.000   0.000  -0.327   0.000   0.000   0.051  -0.000  -0.000
 -0.007   0.005   0.000  -0.255   0.000  -0.000   0.039  -0.000
 -0.000   0.000   0.000   0.000  -0.327  -0.000  -0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0014: real time      0.0015
    FORHF :  cpu time    264.8831: real time    266.7649
    FORNL :  cpu time      0.3715: real time      0.3766
    FORCOR:  cpu time      1.8782: real time      1.8890
    OFIELD:  cpu time      0.0005: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.273E-06 -.505E-06 0.157E+03   0.479E-13 0.282E-13 -.156E+03   -.627E-06 0.174E-06 -.110E+01
   -.682E-06 0.214E-05 0.536E+02   -.151E-12 -.864E-13 -.534E+02   0.689E-06 -.243E-05 -.194E+00
   -.293E-05 0.483E-06 -.535E+02   0.151E-12 0.890E-13 0.533E+02   0.344E-05 -.391E-06 0.181E+00
   0.834E-07 0.799E-06 -.157E+03   -.480E-13 -.261E-13 0.156E+03   -.224E-06 -.651E-06 0.112E+01
 -----------------------------------------------------------------------------------------------
   -.333E-05 0.313E-05 -.303E-01   0.721E-15 0.484E-14 0.568E-13   0.328E-05 -.330E-05 0.491E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000      0.040404
      1.42873      0.82488      2.34581        -0.000001     -0.000001      0.007281
      2.85746      1.64976      4.62117         0.000001      0.000000     -0.026471
      0.00000      0.00000      6.96412         0.000000      0.000000     -0.021215
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.025085


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.94513858 eV

  energy  without entropy=      -10.94146858  energy(sigma->0) =      -10.94391525
 
 d Force = 0.6070340E-05[ 0.729E-05, 0.485E-05]  d Energy = 0.6366201E-05-0.296E-06
 d Force =-0.1245671E-01[-0.125E-01,-0.125E-01]  d Ewald  =-0.1245671E-01 0.961E-11


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.8707: real time      1.8818


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.581E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.1211
 eigenvalue spectrum of G is  0.1211


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0054: real time      0.0809
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0495: real time      0.0497
    POTLOK:  cpu time      1.8728: real time      1.8849
    EDDIAG:  cpu time    321.7400: real time    324.3890
    CHARGE:  cpu time      0.2016: real time      0.2033
 writing wavefunctions
     LOOP+:  cpu time   2851.7477: real time   2875.8636


--------------------------------------- Iteration     27(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6445: real time      0.6502
    SETDIJ:  cpu time      1.2389: real time      1.2443
    TRIAL :  cpu time    320.2698: real time    322.8659
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2022: real time      0.2040
    --------------------------------------------
      LOOP:  cpu time    322.3656: real time    324.9753

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8106928E-03  (-0.2260322E-02)
 number of electron      12.0000000 magnetization      -0.0000006
 augmentation part       -0.0008840 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.09710292
  -Hartree energ DENC   =      -517.35566136
  -exchange      EXHF   =        26.55608452
  -V(xc)+E(xc)   XCENC  =       -66.87044764
  PAW double counting   =     81257.91006556   -81177.14765425
  entropy T*S    EENTRO =        -0.00367345
  eigenvalues    EBANDS =       -35.03956640
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94431998 eV

  energy without entropy =      -10.94064652  energy(sigma->0) =      -10.94309549
  exchange ACFDT corr.  =        -0.00478167  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6490
    SETDIJ:  cpu time      1.2362: real time      1.2416
    TRIAL :  cpu time    320.4468: real time    323.0566
    CORREC:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.2021: real time      0.2038
    --------------------------------------------
      LOOP:  cpu time    322.5323: real time    325.1550

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6584132E-03  ( 0.5904579E-04)
 number of electron      12.0000000 magnetization      -0.0000006
 augmentation part       -0.0008858 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.09710292
  -Hartree energ DENC   =      -517.53696946
  -exchange      EXHF   =        26.55706584
  -V(xc)+E(xc)   XCENC  =       -66.87011692
  PAW double counting   =     81260.03309389   -81179.27071785
  entropy T*S    EENTRO =        -0.00366957
  eigenvalues    EBANDS =       -34.86019652
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94497839 eV

  energy without entropy =      -10.94130882  energy(sigma->0) =      -10.94375520
  exchange ACFDT corr.  =        -0.00478597  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6437: real time      0.6494
    SETDIJ:  cpu time      1.2324: real time      1.2377
    TRIAL :  cpu time    320.7448: real time    323.3489
    CORREC:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.2018: real time      0.2035
    --------------------------------------------
      LOOP:  cpu time    322.8264: real time    325.4432

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8530910E-04  (-0.6261258E-03)
 number of electron      12.0000000 magnetization      -0.0000005
 augmentation part       -0.0008855 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.09710292
  -Hartree energ DENC   =      -517.65671883
  -exchange      EXHF   =        26.55777581
  -V(xc)+E(xc)   XCENC  =       -66.86986804
  PAW double counting   =     81261.83720292   -81181.07486486
  entropy T*S    EENTRO =        -0.00366943
  eigenvalues    EBANDS =       -34.74128658
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94489308 eV

  energy without entropy =      -10.94122365  energy(sigma->0) =      -10.94366994
  exchange ACFDT corr.  =        -0.00478863  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6446: real time      0.6504
    SETDIJ:  cpu time      1.2363: real time      1.2416
    TRIAL :  cpu time    320.5280: real time    323.1140
    CORREC:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.2019: real time      0.2036
    --------------------------------------------
      LOOP:  cpu time    322.6144: real time    325.2134

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2117416E-03  ( 0.2112824E-04)
 number of electron      12.0000000 magnetization      -0.0000005
 augmentation part       -0.0008839 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.09710292
  -Hartree energ DENC   =      -517.64139966
  -exchange      EXHF   =        26.55776733
  -V(xc)+E(xc)   XCENC  =       -66.86985813
  PAW double counting   =     81262.32441624   -81181.56209085
  entropy T*S    EENTRO =        -0.00367099
  eigenvalues    EBANDS =       -34.75680641
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94510482 eV

  energy without entropy =      -10.94143384  energy(sigma->0) =      -10.94388116
  exchange ACFDT corr.  =        -0.00478801  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6441: real time      0.6497
    SETDIJ:  cpu time      1.2310: real time      1.2364
    TRIAL :  cpu time    320.7934: real time    323.3998
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2018: real time      0.2035
    --------------------------------------------
      LOOP:  cpu time    322.8741: real time    325.4932

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3774372E-04  (-0.1712169E-03)
 number of electron      12.0000000 magnetization      -0.0000006
 augmentation part       -0.0008828 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.09710292
  -Hartree energ DENC   =      -517.57230407
  -exchange      EXHF   =        26.55743368
  -V(xc)+E(xc)   XCENC  =       -66.86995795
  PAW double counting   =     81262.21042424   -81181.44807844
  entropy T*S    EENTRO =        -0.00367202
  eigenvalues    EBANDS =       -34.82544962
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94506708 eV

  energy without entropy =      -10.94139506  energy(sigma->0) =      -10.94384308
  exchange ACFDT corr.  =        -0.00478637  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6491
    SETDIJ:  cpu time      1.2295: real time      1.2352
    TRIAL :  cpu time    320.5833: real time    323.1812
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2020: real time      0.2037
    --------------------------------------------
      LOOP:  cpu time    322.6621: real time    325.2732

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6401155E-04  ( 0.7823502E-05)
 number of electron      12.0000000 magnetization      -0.0000005
 augmentation part       -0.0008824 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.09710292
  -Hartree energ DENC   =      -517.54028244
  -exchange      EXHF   =        26.55726572
  -V(xc)+E(xc)   XCENC  =       -66.87000730
  PAW double counting   =     81262.32269426   -81181.56034589
  entropy T*S    EENTRO =        -0.00367137
  eigenvalues    EBANDS =       -34.85731951
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94513109 eV

  energy without entropy =      -10.94145972  energy(sigma->0) =      -10.94390730
  exchange ACFDT corr.  =        -0.00478583  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6492
    SETDIJ:  cpu time      1.2266: real time      1.2317
    TRIAL :  cpu time    320.8926: real time    323.4878
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2016: real time      0.2034
    --------------------------------------------
      LOOP:  cpu time    322.9679: real time    325.5757

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1456070E-04  (-0.4745513E-04)
 number of electron      12.0000000 magnetization      -0.0000005
 augmentation part       -0.0008823 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.09710292
  -Hartree energ DENC   =      -517.55683945
  -exchange      EXHF   =        26.55733770
  -V(xc)+E(xc)   XCENC  =       -66.86998175
  PAW double counting   =     81262.86246974   -81182.10012133
  entropy T*S    EENTRO =        -0.00367033
  eigenvalues    EBANDS =       -34.84084615
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94511653 eV

  energy without entropy =      -10.94144620  energy(sigma->0) =      -10.94389309
  exchange ACFDT corr.  =        -0.00478640  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6490
    SETDIJ:  cpu time      1.2261: real time      1.2314
    TRIAL :  cpu time    320.7263: real time    323.3240
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2025: real time      0.2043
    --------------------------------------------
      LOOP:  cpu time    322.8022: real time    325.4126

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2017194E-04  ( 0.2252226E-05)
 number of electron      12.0000000 magnetization      -0.0000005
 augmentation part       -0.0008822 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.09710292
  -Hartree energ DENC   =      -517.58336284
  -exchange      EXHF   =        26.55746010
  -V(xc)+E(xc)   XCENC  =       -66.86994221
  PAW double counting   =     81263.40652481   -81182.64417303
  entropy T*S    EENTRO =        -0.00366994
  eigenvalues    EBANDS =       -34.81450927
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94513670 eV

  energy without entropy =      -10.94146676  energy(sigma->0) =      -10.94391339
  exchange ACFDT corr.  =        -0.00478714  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   9)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6493
    SETDIJ:  cpu time      1.2306: real time      1.2359
    TRIAL :  cpu time    321.6410: real time    324.2615
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2024: real time      0.2042
    --------------------------------------------
      LOOP:  cpu time    323.7212: real time    326.3545

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5334543E-05  (-0.1234852E-04)
 number of electron      12.0000000 magnetization      -0.0000005
 augmentation part       -0.0008820 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.09710292
  -Hartree energ DENC   =      -517.59124385
  -exchange      EXHF   =        26.55749446
  -V(xc)+E(xc)   XCENC  =       -66.86993198
  PAW double counting   =     81263.60546185   -81182.84311061
  entropy T*S    EENTRO =        -0.00367021
  eigenvalues    EBANDS =       -34.80666738
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94513137 eV

  energy without entropy =      -10.94146116  energy(sigma->0) =      -10.94390796
  exchange ACFDT corr.  =        -0.00478740  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(  10)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6491
    SETDIJ:  cpu time      1.2244: real time      1.2297
    TRIAL :  cpu time    321.1709: real time    323.7766
    CORREC:  cpu time      0.0032: real time      0.0032
    EDDIAG:  cpu time    322.3102: real time    324.9613
    CHARGE:  cpu time      0.2014: real time      0.2032
    --------------------------------------------
      LOOP:  cpu time    645.5546: real time    650.8240

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5919792E-05  ( 0.1049539E-06)
 number of electron      12.0000000 magnetization      -0.0000004
 augmentation part       -0.0008819 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.09710292
  -Hartree energ DENC   =      -517.58206398
  -exchange      EXHF   =        26.55739306
  -V(xc)+E(xc)   XCENC  =       -66.86994868
  PAW double counting   =     81263.50016159   -81182.73780857
  entropy T*S    EENTRO =        -0.00367047
  eigenvalues    EBANDS =       -34.81578883
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94513729 eV

  energy without entropy =      -10.94146681  energy(sigma->0) =      -10.94391380
  exchange ACFDT corr.  =        -0.00478725  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   1.0792


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4464       2 -70.3450       3 -70.3454       4 -70.4468
 
 
 
 E-fermi :   2.7074     XC(G=0):  -4.7708     alpha+bet : -8.1680

 Fermi energy:         2.7073507368

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3961      1.00000
      2     -10.0089      1.00000
      3      -8.0354      1.00000
      4      -5.1575      1.00000
      5      -1.8877      1.00000
      6       2.1617      1.00039
      7       4.5276     -0.00000
      8       6.5293     -0.00000
      9       6.7303     -0.00000
     10      10.8461      0.00000
     11      10.8814      0.00000
     12      15.4959      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1880      1.00000
      2      -9.8000      1.00000
      3      -7.8253      1.00000
      4      -4.9431      1.00000
      5      -1.6782      1.00000
      6       2.3665      1.01832
      7       4.7048     -0.00000
      8       6.7020     -0.00000
      9       6.8990     -0.00000
     10      10.9796      0.00000
     11      11.0098      0.00000
     12      12.5926      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1880      1.00000
      2      -9.8000      1.00000
      3      -7.8253      1.00000
      4      -4.9431      1.00000
      5      -1.6782      1.00000
      6       2.3665      1.01832
      7       4.7048     -0.00000
      8       6.7020     -0.00000
      9       6.8990     -0.00000
     10      10.9796      0.00000
     11      11.0098      0.00000
     12      12.5926      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1880      1.00000
      2      -9.8000      1.00000
      3      -7.8253      1.00000
      4      -4.9431      1.00000
      5      -1.6782      1.00000
      6       2.3665      1.01832
      7       4.7048     -0.00000
      8       6.7020     -0.00000
      9       6.8990     -0.00000
     10      10.9796      0.00000
     11      11.0098      0.00000
     12      12.5926      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5638      1.00000
      2      -9.1731      1.00000
      3      -7.1949      1.00000
      4      -4.3015      1.00000
      5      -1.0521      1.00000
      6       2.9559     -0.03541
      7       5.2248     -0.00000
      8       7.1880     -0.00000
      9       7.3687     -0.00000
     10       9.0826      0.00000
     11      10.0712      0.00000
     12      11.4396      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5638      1.00000
      2      -9.1731      1.00000
      3      -7.1949      1.00000
      4      -4.3015      1.00000
      5      -1.0521      1.00000
      6       2.9559     -0.03541
      7       5.2248     -0.00000
      8       7.1880     -0.00000
      9       7.3687     -0.00000
     10       9.0826      0.00000
     11      10.0712      0.00000
     12      11.4395      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5638      1.00000
      2      -9.1731      1.00000
      3      -7.1949      1.00000
      4      -4.3015      1.00000
      5      -1.0521      1.00000
      6       2.9559     -0.03541
      7       5.2248     -0.00000
      8       7.1880     -0.00000
      9       7.3687     -0.00000
     10       9.0826      0.00000
     11      10.0712      0.00000
     12      11.4395      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5227      1.00000
      2      -8.1270      1.00000
      3      -6.1434      1.00000
      4      -3.2370      1.00000
      5      -0.0215      1.00000
      6       3.8015     -0.00000
      7       5.3758     -0.00000
      8       6.2466     -0.00000
      9       6.7458     -0.00000
     10       8.0983     -0.00000
     11       8.2414      0.00000
     12       8.6241      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5227      1.00000
      2      -8.1270      1.00000
      3      -6.1434      1.00000
      4      -3.2370      1.00000
      5      -0.0215      1.00000
      6       3.8015     -0.00000
      7       5.3758     -0.00000
      8       6.2466     -0.00000
      9       6.7458     -0.00000
     10       8.0983     -0.00000
     11       8.2414      0.00000
     12       8.6241      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5227      1.00000
      2      -8.1270      1.00000
      3      -6.1434      1.00000
      4      -3.2370      1.00000
      5      -0.0215      1.00000
      6       3.8015     -0.00000
      7       5.3758     -0.00000
      8       6.2466     -0.00000
      9       6.7458     -0.00000
     10       8.0983     -0.00000
     11       8.2414      0.00000
     12       8.6241      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0627      1.00000
      2      -6.6595      1.00000
      3      -4.6712      1.00000
      4      -1.7726      1.00000
      5       1.2095      1.00000
      6       2.1663      1.00043
      7       3.4669     -0.00000
      8       5.2373     -0.00000
      9       5.4378     -0.00000
     10       7.3853     -0.00000
     11       7.9104     -0.00000
     12       9.2806      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0627      1.00000
      2      -6.6595      1.00000
      3      -4.6712      1.00000
      4      -1.7726      1.00000
      5       1.2095      1.00000
      6       2.1663      1.00043
      7       3.4669     -0.00000
      8       5.2373     -0.00000
      9       5.4378     -0.00000
     10       7.3853     -0.00000
     11       7.9104     -0.00000
     12       9.2894      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0627      1.00000
      2      -6.6595      1.00000
      3      -4.6712      1.00000
      4      -1.7726      1.00000
      5       1.2095      1.00000
      6       2.1663      1.00043
      7       3.4669     -0.00000
      8       5.2373     -0.00000
      9       5.4378     -0.00000
     10       7.3853     -0.00000
     11       7.9104     -0.00000
     12       9.6872      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1802      1.00000
      2      -4.7703      1.00000
      3      -2.7987      1.00000
      4      -1.2229      1.00000
      5      -0.1850      1.00000
      6       0.7497      1.00000
      7       2.3831      1.02199
      8       3.3963     -0.00001
      9       5.1229     -0.00000
     10       6.9436     -0.00000
     11       7.9008     -0.00000
     12       9.0949      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1802      1.00000
      2      -4.7703      1.00000
      3      -2.7987      1.00000
      4      -1.2229      1.00000
      5      -0.1850      1.00000
      6       0.7497      1.00000
      7       2.3831      1.02199
      8       3.3963     -0.00001
      9       5.1229     -0.00000
     10       6.9436     -0.00000
     11       7.9008     -0.00000
     12       8.9508      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1802      1.00000
      2      -4.7703      1.00000
      3      -2.7987      1.00000
      4      -1.2229      1.00000
      5      -0.1850      1.00000
      6       0.7497      1.00000
      7       2.3831      1.02199
      8       3.3963     -0.00001
      9       5.1229     -0.00000
     10       6.9436     -0.00000
     11       7.9008     -0.00000
     12       8.9377      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8945      1.00000
      2      -3.8584      1.00000
      3      -2.5247      1.00000
      4      -2.4645      1.00000
      5      -0.8241      1.00000
      6       0.0395      1.00000
      7       2.4225      1.03081
      8       2.7986      0.15633
      9       5.2771     -0.00000
     10       5.7294     -0.00000
     11       8.5465      0.00000
     12       9.0730      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8945      1.00000
      2      -3.8584      1.00000
      3      -2.5247      1.00000
      4      -2.4645      1.00000
      5      -0.8241      1.00000
      6       0.0395      1.00000
      7       2.4225      1.03081
      8       2.7986      0.15633
      9       5.2771     -0.00000
     10       5.7294     -0.00000
     11       8.5465      0.00000
     12       9.0747      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8945      1.00000
      2      -3.8584      1.00000
      3      -2.5247      1.00000
      4      -2.4645      1.00000
      5      -0.8241      1.00000
      6       0.0395      1.00000
      7       2.4225      1.03081
      8       2.7986      0.15633
      9       5.2771     -0.00000
     10       5.7294     -0.00000
     11       8.5465      0.00000
     12       9.0724      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7719      1.00000
      2      -9.3821      1.00000
      3      -7.4051      1.00000
      4      -4.5151      1.00000
      5      -1.2603      1.00000
      6       2.7638      0.27206
      7       5.0544     -0.00000
      8       7.0396     -0.00000
      9       7.2242     -0.00000
     10      10.7122      0.00000
     11      10.7879      0.00000
     12      11.4132      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7719      1.00000
      2      -9.3821      1.00000
      3      -7.4051      1.00000
      4      -4.5151      1.00000
      5      -1.2603      1.00000
      6       2.7638      0.27206
      7       5.0544     -0.00000
      8       7.0396     -0.00000
      9       7.2242     -0.00000
     10      10.7122      0.00000
     11      10.7879      0.00000
     12      11.4153      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7719      1.00000
      2      -9.3821      1.00000
      3      -7.4051      1.00000
      4      -4.5151      1.00000
      5      -1.2603      1.00000
      6       2.7638      0.27206
      7       5.0544     -0.00000
      8       7.0396     -0.00000
      9       7.2242     -0.00000
     10      10.7122      0.00000
     11      10.7879      0.00000
     12      11.4131      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9393      1.00000
      2      -8.5456      1.00000
      3      -6.5641      1.00000
      4      -3.6618      1.00000
      5      -0.4304      1.00000
      6       3.5083     -0.00000
      7       5.7080     -0.00000
      8       7.1413     -0.00000
      9       7.7389     -0.00000
     10       8.1598     -0.00000
     11       8.5446      0.00000
     12       9.5439      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9393      1.00000
      2      -8.5456      1.00000
      3      -6.5641      1.00000
      4      -3.6618      1.00000
      5      -0.4304      1.00000
      6       3.5083     -0.00000
      7       5.7080     -0.00000
      8       7.1413     -0.00000
      9       7.7389     -0.00000
     10       8.1598     -0.00000
     11       8.5446      0.00000
     12       9.5439      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9393      1.00000
      2      -8.5456      1.00000
      3      -6.5641      1.00000
      4      -3.6618      1.00000
      5      -0.4304      1.00000
      6       3.5083     -0.00000
      7       5.7080     -0.00000
      8       7.1413     -0.00000
      9       7.7389     -0.00000
     10       8.1598     -0.00000
     11       8.5446      0.00000
     12       9.5439      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9393      1.00000
      2      -8.5456      1.00000
      3      -6.5641      1.00000
      4      -3.6618      1.00000
      5      -0.4304      1.00000
      6       3.5083     -0.00000
      7       5.7080     -0.00000
      8       7.1413     -0.00000
      9       7.7389     -0.00000
     10       8.1598     -0.00000
     11       8.5446      0.00000
     12       9.5439      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9393      1.00000
      2      -8.5456      1.00000
      3      -6.5641      1.00000
      4      -3.6618      1.00000
      5      -0.4304      1.00000
      6       3.5083     -0.00000
      7       5.7080     -0.00000
      8       7.1413     -0.00000
      9       7.7389     -0.00000
     10       8.1598     -0.00000
     11       8.5446      0.00000
     12       9.5439      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9393      1.00000
      2      -8.5456      1.00000
      3      -6.5641      1.00000
      4      -3.6618      1.00000
      5      -0.4304      1.00000
      6       3.5083     -0.00000
      7       5.7080     -0.00000
      8       7.1413     -0.00000
      9       7.7389     -0.00000
     10       8.1598     -0.00000
     11       8.5446      0.00000
     12       9.5440      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6888      1.00000
      2      -7.2888      1.00000
      3      -5.3017      1.00000
      4      -2.3925      1.00000
      5       0.7766      1.00000
      6       3.6266     -0.00000
      7       4.7547     -0.00000
      8       5.3615     -0.00000
      9       6.7215     -0.00000
     10       7.0874     -0.00000
     11       8.1928      0.00000
     12       8.9215      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6888      1.00000
      2      -7.2888      1.00000
      3      -5.3017      1.00000
      4      -2.3925      1.00000
      5       0.7766      1.00000
      6       3.6266     -0.00000
      7       4.7547     -0.00000
      8       5.3615     -0.00000
      9       6.7215     -0.00000
     10       7.0874     -0.00000
     11       8.1928      0.00000
     12       8.9215      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6888      1.00000
      2      -7.2888      1.00000
      3      -5.3017      1.00000
      4      -2.3925      1.00000
      5       0.7766      1.00000
      6       3.6266     -0.00000
      7       4.7547     -0.00000
      8       5.3615     -0.00000
      9       6.7215     -0.00000
     10       7.0874     -0.00000
     11       8.1928      0.00000
     12       8.9215      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6888      1.00000
      2      -7.2888      1.00000
      3      -5.3017      1.00000
      4      -2.3925      1.00000
      5       0.7766      1.00000
      6       3.6266     -0.00000
      7       4.7547     -0.00000
      8       5.3615     -0.00000
      9       6.7215     -0.00000
     10       7.0874     -0.00000
     11       8.1928      0.00000
     12       8.9215      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6888      1.00000
      2      -7.2888      1.00000
      3      -5.3017      1.00000
      4      -2.3925      1.00000
      5       0.7766      1.00000
      6       3.6266     -0.00000
      7       4.7547     -0.00000
      8       5.3615     -0.00000
      9       6.7215     -0.00000
     10       7.0874     -0.00000
     11       8.1928      0.00000
     12       8.9215      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6888      1.00000
      2      -7.2888      1.00000
      3      -5.3017      1.00000
      4      -2.3925      1.00000
      5       0.7766      1.00000
      6       3.6266     -0.00000
      7       4.7547     -0.00000
      8       5.3615     -0.00000
      9       6.7215     -0.00000
     10       7.0874     -0.00000
     11       8.1928      0.00000
     12       8.9215      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0177      1.00000
      2      -5.6096      1.00000
      3      -3.6234      1.00000
      4      -0.8002      1.00000
      5       0.5032      1.00000
      6       1.9349      1.00000
      7       2.7132      0.47679
      8       3.9533     -0.00000
      9       6.0652     -0.00000
     10       6.6528     -0.00000
     11       7.6136     -0.00000
     12       8.3185      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0177      1.00000
      2      -5.6096      1.00000
      3      -3.6234      1.00000
      4      -0.8002      1.00000
      5       0.5032      1.00000
      6       1.9349      1.00000
      7       2.7132      0.47679
      8       3.9533     -0.00000
      9       6.0652     -0.00000
     10       6.6528     -0.00000
     11       7.6136     -0.00000
     12       8.3186      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0177      1.00000
      2      -5.6096      1.00000
      3      -3.6234      1.00000
      4      -0.8002      1.00000
      5       0.5032      1.00000
      6       1.9349      1.00000
      7       2.7132      0.47679
      8       3.9533     -0.00000
      9       6.0652     -0.00000
     10       6.6528     -0.00000
     11       7.6136     -0.00000
     12       8.3186      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0177      1.00000
      2      -5.6096      1.00000
      3      -3.6234      1.00000
      4      -0.8002      1.00000
      5       0.5032      1.00000
      6       1.9349      1.00000
      7       2.7132      0.47679
      8       3.9533     -0.00000
      9       6.0652     -0.00000
     10       6.6528     -0.00000
     11       7.6136     -0.00000
     12       8.3186      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0177      1.00000
      2      -5.6096      1.00000
      3      -3.6234      1.00000
      4      -0.8002      1.00000
      5       0.5032      1.00000
      6       1.9349      1.00000
      7       2.7132      0.47679
      8       3.9533     -0.00000
      9       6.0652     -0.00000
     10       6.6528     -0.00000
     11       7.6136     -0.00000
     12       8.3186      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0177      1.00000
      2      -5.6096      1.00000
      3      -3.6234      1.00000
      4      -0.8002      1.00000
      5       0.5032      1.00000
      6       1.9349      1.00000
      7       2.7132      0.47679
      8       3.9533     -0.00000
      9       6.0652     -0.00000
     10       6.6528     -0.00000
     11       7.6136     -0.00000
     12       8.3186      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9230      1.00000
      2      -3.5158      1.00000
      3      -2.4209      1.00000
      4      -1.6660      1.00000
      5      -0.9162      1.00000
      6       0.9858      1.00000
      7       1.7461      1.00000
      8       3.9504     -0.00000
      9       4.5227     -0.00000
     10       6.7185     -0.00000
     11       7.1615     -0.00000
     12       8.0701     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9230      1.00000
      2      -3.5158      1.00000
      3      -2.4209      1.00000
      4      -1.6660      1.00000
      5      -0.9162      1.00000
      6       0.9858      1.00000
      7       1.7461      1.00000
      8       3.9504     -0.00000
      9       4.5227     -0.00000
     10       6.7185     -0.00000
     11       7.1615     -0.00000
     12       8.0701     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9230      1.00000
      2      -3.5158      1.00000
      3      -2.4209      1.00000
      4      -1.6660      1.00000
      5      -0.9162      1.00000
      6       0.9858      1.00000
      7       1.7461      1.00000
      8       3.9504     -0.00000
      9       4.5227     -0.00000
     10       6.7185     -0.00000
     11       7.1615     -0.00000
     12       8.0701     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9230      1.00000
      2      -3.5158      1.00000
      3      -2.4209      1.00000
      4      -1.6660      1.00000
      5      -0.9162      1.00000
      6       0.9858      1.00000
      7       1.7461      1.00000
      8       3.9504     -0.00000
      9       4.5227     -0.00000
     10       6.7185     -0.00000
     11       7.1615     -0.00000
     12       8.0701     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9230      1.00000
      2      -3.5158      1.00000
      3      -2.4209      1.00000
      4      -1.6660      1.00000
      5      -0.9162      1.00000
      6       0.9858      1.00000
      7       1.7461      1.00000
      8       3.9504     -0.00000
      9       4.5227     -0.00000
     10       6.7185     -0.00000
     11       7.1615     -0.00000
     12       8.0701     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9230      1.00000
      2      -3.5158      1.00000
      3      -2.4209      1.00000
      4      -1.6660      1.00000
      5      -0.9162      1.00000
      6       0.9858      1.00000
      7       1.7461      1.00000
      8       3.9504     -0.00000
      9       4.5227     -0.00000
     10       6.7185     -0.00000
     11       7.1615     -0.00000
     12       8.0701     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8974      1.00000
      2      -7.4984      1.00000
      3      -5.5121      1.00000
      4      -2.6018      1.00000
      5       0.5887      1.00000
      6       4.2804     -0.00000
      7       5.7085     -0.00000
      8       6.1646     -0.00000
      9       6.8394     -0.00000
     10       7.1900     -0.00000
     11       7.3248     -0.00000
     12       8.7119      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8974      1.00000
      2      -7.4984      1.00000
      3      -5.5121      1.00000
      4      -2.6018      1.00000
      5       0.5887      1.00000
      6       4.2804     -0.00000
      7       5.7085     -0.00000
      8       6.1646     -0.00000
      9       6.8394     -0.00000
     10       7.1900     -0.00000
     11       7.3248     -0.00000
     12       8.7119      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8974      1.00000
      2      -7.4984      1.00000
      3      -5.5121      1.00000
      4      -2.6018      1.00000
      5       0.5887      1.00000
      6       4.2804     -0.00000
      7       5.7085     -0.00000
      8       6.1646     -0.00000
      9       6.8394     -0.00000
     10       7.1900     -0.00000
     11       7.3248     -0.00000
     12       8.7119      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4361      1.00000
      2      -6.0295      1.00000
      3      -4.0406      1.00000
      4      -1.1509      1.00000
      5       1.7924      1.00000
      6       2.7540      0.31140
      7       4.0375     -0.00000
      8       4.7903     -0.00000
      9       5.6858     -0.00000
     10       5.9753     -0.00000
     11       6.6567     -0.00000
     12       7.7846     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4361      1.00000
      2      -6.0295      1.00000
      3      -4.0406      1.00000
      4      -1.1509      1.00000
      5       1.7924      1.00000
      6       2.7540      0.31139
      7       4.0375     -0.00000
      8       4.7903     -0.00000
      9       5.6858     -0.00000
     10       5.9753     -0.00000
     11       6.6567     -0.00000
     12       7.7846     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4361      1.00000
      2      -6.0295      1.00000
      3      -4.0406      1.00000
      4      -1.1509      1.00000
      5       1.7924      1.00000
      6       2.7540      0.31139
      7       4.0375     -0.00000
      8       4.7903     -0.00000
      9       5.6858     -0.00000
     10       5.9753     -0.00000
     11       6.6567     -0.00000
     12       7.7846     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4361      1.00000
      2      -6.0295      1.00000
      3      -4.0406      1.00000
      4      -1.1509      1.00000
      5       1.7924      1.00000
      6       2.7540      0.31140
      7       4.0375     -0.00000
      8       4.7903     -0.00000
      9       5.6858     -0.00000
     10       5.9753     -0.00000
     11       6.6567     -0.00000
     12       7.7846     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4361      1.00000
      2      -6.0295      1.00000
      3      -4.0406      1.00000
      4      -1.1509      1.00000
      5       1.7924      1.00000
      6       2.7540      0.31139
      7       4.0375     -0.00000
      8       4.7903     -0.00000
      9       5.6858     -0.00000
     10       5.9753     -0.00000
     11       6.6567     -0.00000
     12       7.7846     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4361      1.00000
      2      -6.0295      1.00000
      3      -4.0406      1.00000
      4      -1.1509      1.00000
      5       1.7924      1.00000
      6       2.7540      0.31139
      7       4.0375     -0.00000
      8       4.7903     -0.00000
      9       5.6858     -0.00000
     10       5.9753     -0.00000
     11       6.6567     -0.00000
     12       7.7846     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5520      1.00000
      2      -4.1401      1.00000
      3      -2.1756      1.00000
      4      -0.6075      1.00000
      5       0.4147      1.00000
      6       1.3467      1.00000
      7       2.9310     -0.03337
      8       3.7659     -0.00000
      9       4.4610     -0.00000
     10       5.4388     -0.00000
     11       6.2185     -0.00000
     12       7.6432     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5520      1.00000
      2      -4.1401      1.00000
      3      -2.1756      1.00000
      4      -0.6075      1.00000
      5       0.4147      1.00000
      6       1.3467      1.00000
      7       2.9310     -0.03337
      8       3.7659     -0.00000
      9       4.4610     -0.00000
     10       5.4388     -0.00000
     11       6.2185     -0.00000
     12       7.6431     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5520      1.00000
      2      -4.1401      1.00000
      3      -2.1756      1.00000
      4      -0.6075      1.00000
      5       0.4147      1.00000
      6       1.3467      1.00000
      7       2.9310     -0.03337
      8       3.7659     -0.00000
      9       4.4610     -0.00000
     10       5.4388     -0.00000
     11       6.2185     -0.00000
     12       7.6430     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5520      1.00000
      2      -4.1401      1.00000
      3      -2.1756      1.00000
      4      -0.6075      1.00000
      5       0.4147      1.00000
      6       1.3467      1.00000
      7       2.9310     -0.03337
      8       3.7659     -0.00000
      9       4.4610     -0.00000
     10       5.4388     -0.00000
     11       6.2185     -0.00000
     12       7.6430     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5520      1.00000
      2      -4.1401      1.00000
      3      -2.1756      1.00000
      4      -0.6075      1.00000
      5       0.4147      1.00000
      6       1.3467      1.00000
      7       2.9310     -0.03337
      8       3.7659     -0.00000
      9       4.4610     -0.00000
     10       5.4388     -0.00000
     11       6.2185     -0.00000
     12       7.6431     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5520      1.00000
      2      -4.1401      1.00000
      3      -2.1756      1.00000
      4      -0.6075      1.00000
      5       0.4147      1.00000
      6       1.3467      1.00000
      7       2.9310     -0.03337
      8       3.7659     -0.00000
      9       4.4610     -0.00000
     10       5.4388     -0.00000
     11       6.2185     -0.00000
     12       7.6430     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2701      1.00000
      2      -3.2282      1.00000
      3      -1.8924      1.00000
      4      -1.8505      1.00000
      5      -0.2246      1.00000
      6       0.6607      1.00000
      7       2.9118     -0.02716
      8       3.1511     -0.00375
      9       4.3029     -0.00000
     10       5.6261     -0.00000
     11       5.9970     -0.00000
     12       6.4701     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2701      1.00000
      2      -3.2282      1.00000
      3      -1.8924      1.00000
      4      -1.8505      1.00000
      5      -0.2246      1.00000
      6       0.6607      1.00000
      7       2.9118     -0.02716
      8       3.1511     -0.00375
      9       4.3029     -0.00000
     10       5.6261     -0.00000
     11       5.9970     -0.00000
     12       6.4701     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2701      1.00000
      2      -3.2282      1.00000
      3      -1.8924      1.00000
      4      -1.8505      1.00000
      5      -0.2246      1.00000
      6       0.6607      1.00000
      7       2.9118     -0.02716
      8       3.1511     -0.00375
      9       4.3029     -0.00000
     10       5.6261     -0.00000
     11       5.9970     -0.00000
     12       6.4701     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7619      1.00000
      2      -4.3493      1.00000
      3      -2.3739      1.00000
      4       0.3507      1.00000
      5       1.5533      1.00000
      6       1.8464      1.00000
      7       3.0065     -0.02792
      8       3.2953     -0.00013
      9       4.0389     -0.00000
     10       4.7951     -0.00000
     11       5.6275     -0.00000
     12       7.3416     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7619      1.00000
      2      -4.3493      1.00000
      3      -2.3739      1.00000
      4       0.3507      1.00000
      5       1.5533      1.00000
      6       1.8464      1.00000
      7       3.0065     -0.02792
      8       3.2953     -0.00013
      9       4.0389     -0.00000
     10       4.7951     -0.00000
     11       5.6275     -0.00000
     12       7.3416     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7619      1.00000
      2      -4.3493      1.00000
      3      -2.3739      1.00000
      4       0.3507      1.00000
      5       1.5533      1.00000
      6       1.8464      1.00000
      7       3.0065     -0.02792
      8       3.2953     -0.00013
      9       4.0389     -0.00000
     10       4.7951     -0.00000
     11       5.6275     -0.00000
     12       7.3416     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6669      1.00000
      2      -2.2645      1.00000
      3      -1.1763      1.00000
      4      -0.4602      1.00000
      5       0.3035      1.00000
      6       1.2160      1.00000
      7       2.1270      1.00016
      8       2.2943      1.00639
      9       3.5550     -0.00000
     10       4.8110     -0.00000
     11       5.5059     -0.00000
     12       5.7769     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6669      1.00000
      2      -2.2645      1.00000
      3      -1.1763      1.00000
      4      -0.4602      1.00000
      5       0.3035      1.00000
      6       1.2160      1.00000
      7       2.1270      1.00016
      8       2.2943      1.00639
      9       3.5550     -0.00000
     10       4.8110     -0.00000
     11       5.5059     -0.00000
     12       5.7769     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6669      1.00000
      2      -2.2645      1.00000
      3      -1.1763      1.00000
      4      -0.4602      1.00000
      5       0.3035      1.00000
      6       1.2160      1.00000
      7       2.1270      1.00016
      8       2.2943      1.00639
      9       3.5550     -0.00000
     10       4.8110     -0.00000
     11       5.5059     -0.00000
     12       5.7769     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6669      1.00000
      2      -2.2645      1.00000
      3      -1.1763      1.00000
      4      -0.4602      1.00000
      5       0.3035      1.00000
      6       1.2160      1.00000
      7       2.1270      1.00016
      8       2.2943      1.00639
      9       3.5550     -0.00000
     10       4.8110     -0.00000
     11       5.5059     -0.00000
     12       5.7769     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6669      1.00000
      2      -2.2645      1.00000
      3      -1.1763      1.00000
      4      -0.4602      1.00000
      5       0.3035      1.00000
      6       1.2160      1.00000
      7       2.1270      1.00016
      8       2.2943      1.00639
      9       3.5550     -0.00000
     10       4.8110     -0.00000
     11       5.5059     -0.00000
     12       5.7769     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6669      1.00000
      2      -2.2645      1.00000
      3      -1.1763      1.00000
      4      -0.4602      1.00000
      5       0.3035      1.00000
      6       1.2160      1.00000
      7       2.1270      1.00016
      8       2.2943      1.00639
      9       3.5550     -0.00000
     10       4.8110     -0.00000
     11       5.5059     -0.00000
     12       5.7769     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4303      1.00000
      2      -1.3531      1.00000
      3      -1.3529      1.00000
      4      -0.0731      1.00000
      5      -0.0689      1.00000
      6      -0.0282      1.00000
      7       1.6613      1.00000
      8       1.6616      1.00000
      9       3.1425     -0.00438
     10       4.9327     -0.00000
     11       5.3202     -0.00000
     12       5.3224     -0.00000
 Fermi energy:         2.7073507368

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3961      1.00000
      2     -10.0089      1.00000
      3      -8.0354      1.00000
      4      -5.1575      1.00000
      5      -1.8877      1.00000
      6       2.1617      1.00039
      7       4.5276     -0.00000
      8       6.5293     -0.00000
      9       6.7303     -0.00000
     10      10.8461      0.00000
     11      10.8814      0.00000
     12      15.4943      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1880      1.00000
      2      -9.8000      1.00000
      3      -7.8253      1.00000
      4      -4.9431      1.00000
      5      -1.6782      1.00000
      6       2.3665      1.01832
      7       4.7048     -0.00000
      8       6.7020     -0.00000
      9       6.8990     -0.00000
     10      10.9796      0.00000
     11      11.0098      0.00000
     12      12.5926      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1880      1.00000
      2      -9.8000      1.00000
      3      -7.8253      1.00000
      4      -4.9431      1.00000
      5      -1.6782      1.00000
      6       2.3665      1.01832
      7       4.7048     -0.00000
      8       6.7020     -0.00000
      9       6.8990     -0.00000
     10      10.9796      0.00000
     11      11.0098      0.00000
     12      12.5926      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1880      1.00000
      2      -9.8000      1.00000
      3      -7.8253      1.00000
      4      -4.9431      1.00000
      5      -1.6782      1.00000
      6       2.3665      1.01832
      7       4.7048     -0.00000
      8       6.7020     -0.00000
      9       6.8990     -0.00000
     10      10.9796      0.00000
     11      11.0098      0.00000
     12      12.5926      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5638      1.00000
      2      -9.1731      1.00000
      3      -7.1949      1.00000
      4      -4.3015      1.00000
      5      -1.0521      1.00000
      6       2.9559     -0.03541
      7       5.2248     -0.00000
      8       7.1880     -0.00000
      9       7.3687     -0.00000
     10       9.0826      0.00000
     11      10.0712      0.00000
     12      11.4395      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5638      1.00000
      2      -9.1731      1.00000
      3      -7.1949      1.00000
      4      -4.3015      1.00000
      5      -1.0521      1.00000
      6       2.9559     -0.03541
      7       5.2248     -0.00000
      8       7.1880     -0.00000
      9       7.3687     -0.00000
     10       9.0826      0.00000
     11      10.0712      0.00000
     12      11.4395      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5638      1.00000
      2      -9.1731      1.00000
      3      -7.1949      1.00000
      4      -4.3015      1.00000
      5      -1.0521      1.00000
      6       2.9559     -0.03541
      7       5.2248     -0.00000
      8       7.1880     -0.00000
      9       7.3687     -0.00000
     10       9.0826      0.00000
     11      10.0712      0.00000
     12      11.4395      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5227      1.00000
      2      -8.1270      1.00000
      3      -6.1434      1.00000
      4      -3.2370      1.00000
      5      -0.0215      1.00000
      6       3.8015     -0.00000
      7       5.3758     -0.00000
      8       6.2466     -0.00000
      9       6.7458     -0.00000
     10       8.0983     -0.00000
     11       8.2414      0.00000
     12       8.6241      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5227      1.00000
      2      -8.1270      1.00000
      3      -6.1434      1.00000
      4      -3.2370      1.00000
      5      -0.0215      1.00000
      6       3.8015     -0.00000
      7       5.3758     -0.00000
      8       6.2466     -0.00000
      9       6.7458     -0.00000
     10       8.0983     -0.00000
     11       8.2414      0.00000
     12       8.6241      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5227      1.00000
      2      -8.1270      1.00000
      3      -6.1434      1.00000
      4      -3.2370      1.00000
      5      -0.0215      1.00000
      6       3.8015     -0.00000
      7       5.3758     -0.00000
      8       6.2466     -0.00000
      9       6.7458     -0.00000
     10       8.0983     -0.00000
     11       8.2414      0.00000
     12       8.6241      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0627      1.00000
      2      -6.6595      1.00000
      3      -4.6712      1.00000
      4      -1.7726      1.00000
      5       1.2095      1.00000
      6       2.1663      1.00043
      7       3.4669     -0.00000
      8       5.2373     -0.00000
      9       5.4378     -0.00000
     10       7.3853     -0.00000
     11       7.9104     -0.00000
     12       9.2717      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0627      1.00000
      2      -6.6595      1.00000
      3      -4.6712      1.00000
      4      -1.7726      1.00000
      5       1.2095      1.00000
      6       2.1663      1.00043
      7       3.4669     -0.00000
      8       5.2373     -0.00000
      9       5.4378     -0.00000
     10       7.3853     -0.00000
     11       7.9104     -0.00000
     12       9.2748      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0627      1.00000
      2      -6.6595      1.00000
      3      -4.6712      1.00000
      4      -1.7726      1.00000
      5       1.2095      1.00000
      6       2.1663      1.00043
      7       3.4669     -0.00000
      8       5.2373     -0.00000
      9       5.4378     -0.00000
     10       7.3853     -0.00000
     11       7.9104     -0.00000
     12       9.2729      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1802      1.00000
      2      -4.7703      1.00000
      3      -2.7987      1.00000
      4      -1.2229      1.00000
      5      -0.1850      1.00000
      6       0.7497      1.00000
      7       2.3831      1.02199
      8       3.3963     -0.00001
      9       5.1229     -0.00000
     10       6.9436     -0.00000
     11       7.9008     -0.00000
     12       8.9586      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1802      1.00000
      2      -4.7703      1.00000
      3      -2.7987      1.00000
      4      -1.2229      1.00000
      5      -0.1850      1.00000
      6       0.7497      1.00000
      7       2.3831      1.02199
      8       3.3963     -0.00001
      9       5.1229     -0.00000
     10       6.9436     -0.00000
     11       7.9008     -0.00000
     12       8.9357      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1802      1.00000
      2      -4.7703      1.00000
      3      -2.7987      1.00000
      4      -1.2229      1.00000
      5      -0.1850      1.00000
      6       0.7497      1.00000
      7       2.3831      1.02199
      8       3.3963     -0.00001
      9       5.1229     -0.00000
     10       6.9436     -0.00000
     11       7.9008     -0.00000
     12       8.9386      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8945      1.00000
      2      -3.8584      1.00000
      3      -2.5247      1.00000
      4      -2.4645      1.00000
      5      -0.8241      1.00000
      6       0.0395      1.00000
      7       2.4225      1.03081
      8       2.7986      0.15633
      9       5.2771     -0.00000
     10       5.7294     -0.00000
     11       8.5465      0.00000
     12       9.0725      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8945      1.00000
      2      -3.8584      1.00000
      3      -2.5247      1.00000
      4      -2.4645      1.00000
      5      -0.8241      1.00000
      6       0.0395      1.00000
      7       2.4225      1.03081
      8       2.7986      0.15633
      9       5.2771     -0.00000
     10       5.7294     -0.00000
     11       8.5465      0.00000
     12       9.0725      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8945      1.00000
      2      -3.8584      1.00000
      3      -2.5247      1.00000
      4      -2.4645      1.00000
      5      -0.8241      1.00000
      6       0.0395      1.00000
      7       2.4225      1.03081
      8       2.7986      0.15633
      9       5.2771     -0.00000
     10       5.7294     -0.00000
     11       8.5465      0.00000
     12       9.0724      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7719      1.00000
      2      -9.3821      1.00000
      3      -7.4051      1.00000
      4      -4.5151      1.00000
      5      -1.2603      1.00000
      6       2.7638      0.27206
      7       5.0544     -0.00000
      8       7.0396     -0.00000
      9       7.2242     -0.00000
     10      10.7122      0.00000
     11      10.7879      0.00000
     12      11.4137      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7719      1.00000
      2      -9.3821      1.00000
      3      -7.4051      1.00000
      4      -4.5151      1.00000
      5      -1.2603      1.00000
      6       2.7638      0.27206
      7       5.0544     -0.00000
      8       7.0396     -0.00000
      9       7.2242     -0.00000
     10      10.7122      0.00000
     11      10.7879      0.00000
     12      11.4135      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7719      1.00000
      2      -9.3821      1.00000
      3      -7.4051      1.00000
      4      -4.5151      1.00000
      5      -1.2603      1.00000
      6       2.7638      0.27205
      7       5.0544     -0.00000
      8       7.0396     -0.00000
      9       7.2242     -0.00000
     10      10.7122      0.00000
     11      10.7879      0.00000
     12      11.4158      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9393      1.00000
      2      -8.5456      1.00000
      3      -6.5641      1.00000
      4      -3.6618      1.00000
      5      -0.4304      1.00000
      6       3.5083     -0.00000
      7       5.7080     -0.00000
      8       7.1413     -0.00000
      9       7.7389     -0.00000
     10       8.1598     -0.00000
     11       8.5446      0.00000
     12       9.5439      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9393      1.00000
      2      -8.5456      1.00000
      3      -6.5641      1.00000
      4      -3.6618      1.00000
      5      -0.4304      1.00000
      6       3.5083     -0.00000
      7       5.7080     -0.00000
      8       7.1413     -0.00000
      9       7.7389     -0.00000
     10       8.1598     -0.00000
     11       8.5446      0.00000
     12       9.5439      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9393      1.00000
      2      -8.5456      1.00000
      3      -6.5641      1.00000
      4      -3.6618      1.00000
      5      -0.4304      1.00000
      6       3.5083     -0.00000
      7       5.7080     -0.00000
      8       7.1413     -0.00000
      9       7.7389     -0.00000
     10       8.1598     -0.00000
     11       8.5446      0.00000
     12       9.5439      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9393      1.00000
      2      -8.5456      1.00000
      3      -6.5641      1.00000
      4      -3.6618      1.00000
      5      -0.4304      1.00000
      6       3.5083     -0.00000
      7       5.7080     -0.00000
      8       7.1413     -0.00000
      9       7.7389     -0.00000
     10       8.1598     -0.00000
     11       8.5446      0.00000
     12       9.5439      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9393      1.00000
      2      -8.5456      1.00000
      3      -6.5641      1.00000
      4      -3.6618      1.00000
      5      -0.4304      1.00000
      6       3.5083     -0.00000
      7       5.7080     -0.00000
      8       7.1413     -0.00000
      9       7.7389     -0.00000
     10       8.1598     -0.00000
     11       8.5446      0.00000
     12       9.5439      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9393      1.00000
      2      -8.5456      1.00000
      3      -6.5641      1.00000
      4      -3.6618      1.00000
      5      -0.4304      1.00000
      6       3.5083     -0.00000
      7       5.7080     -0.00000
      8       7.1413     -0.00000
      9       7.7389     -0.00000
     10       8.1598     -0.00000
     11       8.5446      0.00000
     12       9.5439      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6888      1.00000
      2      -7.2888      1.00000
      3      -5.3017      1.00000
      4      -2.3925      1.00000
      5       0.7766      1.00000
      6       3.6266     -0.00000
      7       4.7547     -0.00000
      8       5.3615     -0.00000
      9       6.7215     -0.00000
     10       7.0874     -0.00000
     11       8.1928      0.00000
     12       8.9198      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6888      1.00000
      2      -7.2888      1.00000
      3      -5.3017      1.00000
      4      -2.3925      1.00000
      5       0.7766      1.00000
      6       3.6266     -0.00000
      7       4.7547     -0.00000
      8       5.3615     -0.00000
      9       6.7215     -0.00000
     10       7.0874     -0.00000
     11       8.1928      0.00000
     12       8.9198      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6888      1.00000
      2      -7.2888      1.00000
      3      -5.3017      1.00000
      4      -2.3925      1.00000
      5       0.7766      1.00000
      6       3.6266     -0.00000
      7       4.7547     -0.00000
      8       5.3615     -0.00000
      9       6.7215     -0.00000
     10       7.0874     -0.00000
     11       8.1928      0.00000
     12       8.9198      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6888      1.00000
      2      -7.2888      1.00000
      3      -5.3017      1.00000
      4      -2.3925      1.00000
      5       0.7766      1.00000
      6       3.6266     -0.00000
      7       4.7547     -0.00000
      8       5.3615     -0.00000
      9       6.7215     -0.00000
     10       7.0874     -0.00000
     11       8.1928      0.00000
     12       8.9198      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6888      1.00000
      2      -7.2888      1.00000
      3      -5.3017      1.00000
      4      -2.3925      1.00000
      5       0.7766      1.00000
      6       3.6266     -0.00000
      7       4.7547     -0.00000
      8       5.3615     -0.00000
      9       6.7215     -0.00000
     10       7.0874     -0.00000
     11       8.1928      0.00000
     12       8.9198      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6888      1.00000
      2      -7.2888      1.00000
      3      -5.3017      1.00000
      4      -2.3925      1.00000
      5       0.7766      1.00000
      6       3.6266     -0.00000
      7       4.7547     -0.00000
      8       5.3615     -0.00000
      9       6.7215     -0.00000
     10       7.0874     -0.00000
     11       8.1928      0.00000
     12       8.9198      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0177      1.00000
      2      -5.6096      1.00000
      3      -3.6234      1.00000
      4      -0.8002      1.00000
      5       0.5032      1.00000
      6       1.9349      1.00000
      7       2.7132      0.47680
      8       3.9533     -0.00000
      9       6.0653     -0.00000
     10       6.6528     -0.00000
     11       7.6136     -0.00000
     12       8.3180      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0177      1.00000
      2      -5.6096      1.00000
      3      -3.6234      1.00000
      4      -0.8002      1.00000
      5       0.5032      1.00000
      6       1.9349      1.00000
      7       2.7132      0.47680
      8       3.9533     -0.00000
      9       6.0652     -0.00000
     10       6.6528     -0.00000
     11       7.6136     -0.00000
     12       8.3180      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0177      1.00000
      2      -5.6096      1.00000
      3      -3.6234      1.00000
      4      -0.8002      1.00000
      5       0.5032      1.00000
      6       1.9349      1.00000
      7       2.7132      0.47680
      8       3.9533     -0.00000
      9       6.0652     -0.00000
     10       6.6528     -0.00000
     11       7.6136     -0.00000
     12       8.3180      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0177      1.00000
      2      -5.6096      1.00000
      3      -3.6234      1.00000
      4      -0.8002      1.00000
      5       0.5032      1.00000
      6       1.9349      1.00000
      7       2.7132      0.47680
      8       3.9533     -0.00000
      9       6.0653     -0.00000
     10       6.6528     -0.00000
     11       7.6136     -0.00000
     12       8.3180      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0177      1.00000
      2      -5.6096      1.00000
      3      -3.6234      1.00000
      4      -0.8002      1.00000
      5       0.5032      1.00000
      6       1.9349      1.00000
      7       2.7132      0.47680
      8       3.9533     -0.00000
      9       6.0653     -0.00000
     10       6.6528     -0.00000
     11       7.6136     -0.00000
     12       8.3180      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0177      1.00000
      2      -5.6096      1.00000
      3      -3.6234      1.00000
      4      -0.8002      1.00000
      5       0.5032      1.00000
      6       1.9349      1.00000
      7       2.7132      0.47680
      8       3.9533     -0.00000
      9       6.0652     -0.00000
     10       6.6528     -0.00000
     11       7.6136     -0.00000
     12       8.3180      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9230      1.00000
      2      -3.5158      1.00000
      3      -2.4209      1.00000
      4      -1.6660      1.00000
      5      -0.9162      1.00000
      6       0.9858      1.00000
      7       1.7461      1.00000
      8       3.9504     -0.00000
      9       4.5227     -0.00000
     10       6.7185     -0.00000
     11       7.1615     -0.00000
     12       8.0701     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9230      1.00000
      2      -3.5158      1.00000
      3      -2.4209      1.00000
      4      -1.6660      1.00000
      5      -0.9162      1.00000
      6       0.9858      1.00000
      7       1.7461      1.00000
      8       3.9504     -0.00000
      9       4.5227     -0.00000
     10       6.7185     -0.00000
     11       7.1615     -0.00000
     12       8.0701     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9230      1.00000
      2      -3.5158      1.00000
      3      -2.4209      1.00000
      4      -1.6660      1.00000
      5      -0.9162      1.00000
      6       0.9858      1.00000
      7       1.7461      1.00000
      8       3.9504     -0.00000
      9       4.5227     -0.00000
     10       6.7185     -0.00000
     11       7.1615     -0.00000
     12       8.0701     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9230      1.00000
      2      -3.5158      1.00000
      3      -2.4209      1.00000
      4      -1.6660      1.00000
      5      -0.9162      1.00000
      6       0.9858      1.00000
      7       1.7461      1.00000
      8       3.9504     -0.00000
      9       4.5227     -0.00000
     10       6.7185     -0.00000
     11       7.1615     -0.00000
     12       8.0702     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9230      1.00000
      2      -3.5158      1.00000
      3      -2.4209      1.00000
      4      -1.6660      1.00000
      5      -0.9162      1.00000
      6       0.9858      1.00000
      7       1.7461      1.00000
      8       3.9504     -0.00000
      9       4.5227     -0.00000
     10       6.7185     -0.00000
     11       7.1615     -0.00000
     12       8.0701     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9230      1.00000
      2      -3.5158      1.00000
      3      -2.4209      1.00000
      4      -1.6660      1.00000
      5      -0.9162      1.00000
      6       0.9858      1.00000
      7       1.7461      1.00000
      8       3.9504     -0.00000
      9       4.5227     -0.00000
     10       6.7185     -0.00000
     11       7.1615     -0.00000
     12       8.0701     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8974      1.00000
      2      -7.4984      1.00000
      3      -5.5121      1.00000
      4      -2.6018      1.00000
      5       0.5887      1.00000
      6       4.2804     -0.00000
      7       5.7085     -0.00000
      8       6.1646     -0.00000
      9       6.8394     -0.00000
     10       7.1900     -0.00000
     11       7.3248     -0.00000
     12       8.7119      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8974      1.00000
      2      -7.4984      1.00000
      3      -5.5121      1.00000
      4      -2.6018      1.00000
      5       0.5887      1.00000
      6       4.2804     -0.00000
      7       5.7085     -0.00000
      8       6.1646     -0.00000
      9       6.8394     -0.00000
     10       7.1900     -0.00000
     11       7.3248     -0.00000
     12       8.7119      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8974      1.00000
      2      -7.4984      1.00000
      3      -5.5121      1.00000
      4      -2.6018      1.00000
      5       0.5887      1.00000
      6       4.2804     -0.00000
      7       5.7085     -0.00000
      8       6.1646     -0.00000
      9       6.8394     -0.00000
     10       7.1900     -0.00000
     11       7.3248     -0.00000
     12       8.7119      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4361      1.00000
      2      -6.0295      1.00000
      3      -4.0406      1.00000
      4      -1.1509      1.00000
      5       1.7924      1.00000
      6       2.7540      0.31140
      7       4.0375     -0.00000
      8       4.7903     -0.00000
      9       5.6858     -0.00000
     10       5.9753     -0.00000
     11       6.6567     -0.00000
     12       7.7846     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4361      1.00000
      2      -6.0295      1.00000
      3      -4.0406      1.00000
      4      -1.1509      1.00000
      5       1.7924      1.00000
      6       2.7540      0.31140
      7       4.0375     -0.00000
      8       4.7903     -0.00000
      9       5.6858     -0.00000
     10       5.9753     -0.00000
     11       6.6567     -0.00000
     12       7.7846     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4361      1.00000
      2      -6.0295      1.00000
      3      -4.0406      1.00000
      4      -1.1509      1.00000
      5       1.7924      1.00000
      6       2.7540      0.31140
      7       4.0375     -0.00000
      8       4.7903     -0.00000
      9       5.6858     -0.00000
     10       5.9753     -0.00000
     11       6.6567     -0.00000
     12       7.7846     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4361      1.00000
      2      -6.0295      1.00000
      3      -4.0406      1.00000
      4      -1.1509      1.00000
      5       1.7924      1.00000
      6       2.7540      0.31140
      7       4.0375     -0.00000
      8       4.7903     -0.00000
      9       5.6858     -0.00000
     10       5.9753     -0.00000
     11       6.6567     -0.00000
     12       7.7846     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4361      1.00000
      2      -6.0295      1.00000
      3      -4.0406      1.00000
      4      -1.1509      1.00000
      5       1.7924      1.00000
      6       2.7540      0.31140
      7       4.0375     -0.00000
      8       4.7903     -0.00000
      9       5.6858     -0.00000
     10       5.9753     -0.00000
     11       6.6567     -0.00000
     12       7.7846     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4361      1.00000
      2      -6.0295      1.00000
      3      -4.0406      1.00000
      4      -1.1509      1.00000
      5       1.7924      1.00000
      6       2.7540      0.31140
      7       4.0375     -0.00000
      8       4.7903     -0.00000
      9       5.6858     -0.00000
     10       5.9753     -0.00000
     11       6.6567     -0.00000
     12       7.7846     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5520      1.00000
      2      -4.1401      1.00000
      3      -2.1756      1.00000
      4      -0.6075      1.00000
      5       0.4147      1.00000
      6       1.3467      1.00000
      7       2.9310     -0.03337
      8       3.7659     -0.00000
      9       4.4610     -0.00000
     10       5.4388     -0.00000
     11       6.2185     -0.00000
     12       7.6433     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5520      1.00000
      2      -4.1401      1.00000
      3      -2.1756      1.00000
      4      -0.6075      1.00000
      5       0.4147      1.00000
      6       1.3467      1.00000
      7       2.9310     -0.03337
      8       3.7659     -0.00000
      9       4.4610     -0.00000
     10       5.4388     -0.00000
     11       6.2185     -0.00000
     12       7.6433     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5520      1.00000
      2      -4.1401      1.00000
      3      -2.1756      1.00000
      4      -0.6075      1.00000
      5       0.4147      1.00000
      6       1.3467      1.00000
      7       2.9310     -0.03337
      8       3.7659     -0.00000
      9       4.4610     -0.00000
     10       5.4388     -0.00000
     11       6.2185     -0.00000
     12       7.6435     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5520      1.00000
      2      -4.1401      1.00000
      3      -2.1756      1.00000
      4      -0.6075      1.00000
      5       0.4147      1.00000
      6       1.3467      1.00000
      7       2.9310     -0.03337
      8       3.7659     -0.00000
      9       4.4610     -0.00000
     10       5.4388     -0.00000
     11       6.2185     -0.00000
     12       7.6434     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5520      1.00000
      2      -4.1401      1.00000
      3      -2.1756      1.00000
      4      -0.6075      1.00000
      5       0.4147      1.00000
      6       1.3467      1.00000
      7       2.9310     -0.03337
      8       3.7659     -0.00000
      9       4.4610     -0.00000
     10       5.4388     -0.00000
     11       6.2185     -0.00000
     12       7.6435     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5520      1.00000
      2      -4.1401      1.00000
      3      -2.1756      1.00000
      4      -0.6075      1.00000
      5       0.4147      1.00000
      6       1.3467      1.00000
      7       2.9310     -0.03337
      8       3.7659     -0.00000
      9       4.4610     -0.00000
     10       5.4388     -0.00000
     11       6.2185     -0.00000
     12       7.6434     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2701      1.00000
      2      -3.2282      1.00000
      3      -1.8924      1.00000
      4      -1.8505      1.00000
      5      -0.2246      1.00000
      6       0.6607      1.00000
      7       2.9118     -0.02716
      8       3.1511     -0.00375
      9       4.3029     -0.00000
     10       5.6261     -0.00000
     11       5.9970     -0.00000
     12       6.4701     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2701      1.00000
      2      -3.2282      1.00000
      3      -1.8924      1.00000
      4      -1.8505      1.00000
      5      -0.2246      1.00000
      6       0.6607      1.00000
      7       2.9118     -0.02716
      8       3.1511     -0.00375
      9       4.3029     -0.00000
     10       5.6261     -0.00000
     11       5.9970     -0.00000
     12       6.4701     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2701      1.00000
      2      -3.2282      1.00000
      3      -1.8924      1.00000
      4      -1.8505      1.00000
      5      -0.2246      1.00000
      6       0.6607      1.00000
      7       2.9118     -0.02716
      8       3.1511     -0.00375
      9       4.3029     -0.00000
     10       5.6261     -0.00000
     11       5.9970     -0.00000
     12       6.4701     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7619      1.00000
      2      -4.3493      1.00000
      3      -2.3739      1.00000
      4       0.3507      1.00000
      5       1.5533      1.00000
      6       1.8464      1.00000
      7       3.0065     -0.02792
      8       3.2953     -0.00013
      9       4.0389     -0.00000
     10       4.7951     -0.00000
     11       5.6275     -0.00000
     12       7.3416     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7619      1.00000
      2      -4.3493      1.00000
      3      -2.3739      1.00000
      4       0.3507      1.00000
      5       1.5533      1.00000
      6       1.8464      1.00000
      7       3.0065     -0.02792
      8       3.2953     -0.00013
      9       4.0389     -0.00000
     10       4.7951     -0.00000
     11       5.6275     -0.00000
     12       7.3416     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7619      1.00000
      2      -4.3493      1.00000
      3      -2.3739      1.00000
      4       0.3507      1.00000
      5       1.5533      1.00000
      6       1.8464      1.00000
      7       3.0065     -0.02792
      8       3.2953     -0.00013
      9       4.0389     -0.00000
     10       4.7951     -0.00000
     11       5.6275     -0.00000
     12       7.3416     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6669      1.00000
      2      -2.2645      1.00000
      3      -1.1763      1.00000
      4      -0.4602      1.00000
      5       0.3035      1.00000
      6       1.2160      1.00000
      7       2.1270      1.00016
      8       2.2943      1.00639
      9       3.5550     -0.00000
     10       4.8110     -0.00000
     11       5.5059     -0.00000
     12       5.7769     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6669      1.00000
      2      -2.2645      1.00000
      3      -1.1763      1.00000
      4      -0.4602      1.00000
      5       0.3035      1.00000
      6       1.2160      1.00000
      7       2.1270      1.00016
      8       2.2943      1.00639
      9       3.5550     -0.00000
     10       4.8110     -0.00000
     11       5.5059     -0.00000
     12       5.7769     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6669      1.00000
      2      -2.2645      1.00000
      3      -1.1763      1.00000
      4      -0.4602      1.00000
      5       0.3035      1.00000
      6       1.2160      1.00000
      7       2.1270      1.00016
      8       2.2943      1.00639
      9       3.5550     -0.00000
     10       4.8110     -0.00000
     11       5.5059     -0.00000
     12       5.7769     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6669      1.00000
      2      -2.2645      1.00000
      3      -1.1763      1.00000
      4      -0.4602      1.00000
      5       0.3035      1.00000
      6       1.2160      1.00000
      7       2.1270      1.00016
      8       2.2943      1.00639
      9       3.5550     -0.00000
     10       4.8110     -0.00000
     11       5.5059     -0.00000
     12       5.7769     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6669      1.00000
      2      -2.2645      1.00000
      3      -1.1763      1.00000
      4      -0.4602      1.00000
      5       0.3035      1.00000
      6       1.2160      1.00000
      7       2.1270      1.00016
      8       2.2943      1.00639
      9       3.5550     -0.00000
     10       4.8110     -0.00000
     11       5.5059     -0.00000
     12       5.7769     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6669      1.00000
      2      -2.2645      1.00000
      3      -1.1763      1.00000
      4      -0.4602      1.00000
      5       0.3035      1.00000
      6       1.2160      1.00000
      7       2.1270      1.00016
      8       2.2943      1.00639
      9       3.5550     -0.00000
     10       4.8110     -0.00000
     11       5.5059     -0.00000
     12       5.7769     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4303      1.00000
      2      -1.3531      1.00000
      3      -1.3529      1.00000
      4      -0.0731      1.00000
      5      -0.0689      1.00000
      6      -0.0282      1.00000
      7       1.6613      1.00000
      8       1.6616      1.00000
      9       3.1425     -0.00438
     10       4.9327     -0.00000
     11       5.3202     -0.00000
     12       5.3224     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.085  13.802   0.000  -0.002  -0.000   0.000  -0.007  -0.000
 13.802  23.556   0.000  -0.004  -0.000   0.000  -0.011  -0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.011  -0.000   5.471  -0.000  -0.000  15.782  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.085  13.802  -0.000  -0.002   0.000  -0.000  -0.007   0.000
 13.802  23.556  -0.000  -0.004   0.000  -0.000  -0.011   0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000  -0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.011  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
116.100 -62.009   0.000  -0.189  -0.000  -0.000  -0.007   0.000
-62.009  33.120  -0.000   0.092   0.000   0.000   0.005  -0.000
  0.000  -0.000   2.110   0.000  -0.000  -0.327  -0.000   0.000
 -0.189   0.092   0.000   1.662   0.000  -0.000  -0.255  -0.000
 -0.000   0.000  -0.000   0.000   2.110   0.000  -0.000  -0.327
 -0.000   0.000  -0.327  -0.000   0.000   0.051   0.000  -0.000
 -0.007   0.005  -0.000  -0.255  -0.000   0.000   0.039   0.000
  0.000  -0.000   0.000  -0.000  -0.327  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0014: real time      0.0015
    FORHF :  cpu time    264.8221: real time    266.6938
    FORNL :  cpu time      0.3734: real time      0.3784
    FORCOR:  cpu time      1.8851: real time      1.8961
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.338E-06 0.280E-06 0.157E+03   0.473E-13 0.281E-13 -.156E+03   0.179E-06 -.318E-06 -.110E+01
   -.228E-06 -.166E-05 0.536E+02   -.150E-12 -.858E-13 -.534E+02   0.260E-06 0.198E-05 -.195E+00
   0.434E-06 -.757E-06 -.535E+02   0.147E-12 0.874E-13 0.533E+02   -.495E-06 0.914E-06 0.178E+00
   0.624E-06 0.614E-06 -.157E+03   -.430E-13 -.249E-13 0.156E+03   -.754E-06 -.651E-06 0.112E+01
 -----------------------------------------------------------------------------------------------
   -.211E-06 -.206E-05 -.219E-01   0.721E-15 0.484E-14 0.000E+00   -.810E-06 0.193E-05 0.270E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000      0.032533
      1.42873      0.82488      2.34604        -0.000001     -0.000000      0.003177
      2.85746      1.64976      4.62155         0.000000      0.000000     -0.020976
      0.00000      0.00000      6.96416         0.000001      0.000000     -0.014734
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000000     -0.019211


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.94513729 eV

  energy  without entropy=      -10.94146681  energy(sigma->0) =      -10.94391380
 
 d Force =-0.8480483E-05[-0.778E-05,-0.918E-05]  d Energy =-0.1288339E-05-0.719E-05
 d Force = 0.1411573E-01[ 0.141E-01, 0.141E-01]  d Ewald  = 0.1411573E-01 0.115E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.8677: real time      1.8787


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.322E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.3258
 eigenvalue spectrum of G is  0.3258


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0054: real time      0.0550
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0495: real time      0.0497
    POTLOK:  cpu time      1.8688: real time      1.8807
    EDDIAG:  cpu time    321.4950: real time    324.1760
    CHARGE:  cpu time      0.2010: real time      0.2028
 writing wavefunctions
     LOOP+:  cpu time   4144.2324: real time   4178.1191


--------------------------------------- Iteration     28(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6449: real time      0.6505
    SETDIJ:  cpu time      1.2346: real time      1.2403
    TRIAL :  cpu time    321.3353: real time    323.9875
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2021: real time      0.2038
    --------------------------------------------
      LOOP:  cpu time    323.4272: real time    326.0932

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4014038E-03  (-0.1103247E-02)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0008831 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.04998526
  -Hartree energ DENC   =      -517.56075064
  -exchange      EXHF   =        26.55734075
  -V(xc)+E(xc)   XCENC  =       -66.86996589
  PAW double counting   =     81262.28400045   -81181.52159783
  entropy T*S    EENTRO =        -0.00367033
  eigenvalues    EBANDS =       -34.78950692
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94472997 eV

  energy without entropy =      -10.94105964  energy(sigma->0) =      -10.94350652
  exchange ACFDT corr.  =        -0.00478632  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6440: real time      0.6496
    SETDIJ:  cpu time      1.2325: real time      1.2378
    TRIAL :  cpu time    321.3420: real time    323.9797
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2028: real time      0.2046
    --------------------------------------------
      LOOP:  cpu time    323.4248: real time    326.0754

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3120117E-03  ( 0.3088743E-04)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0008833 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.04998526
  -Hartree energ DENC   =      -517.53094875
  -exchange      EXHF   =        26.55716365
  -V(xc)+E(xc)   XCENC  =       -66.87002295
  PAW double counting   =     81261.57462993   -81180.81222789
  entropy T*S    EENTRO =        -0.00367057
  eigenvalues    EBANDS =       -34.81938406
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94504198 eV

  energy without entropy =      -10.94137140  energy(sigma->0) =      -10.94381845
  exchange ACFDT corr.  =        -0.00478583  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6490
    SETDIJ:  cpu time      1.2338: real time      1.2391
    TRIAL :  cpu time    321.0652: real time    323.7089
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2020: real time      0.2038
    --------------------------------------------
      LOOP:  cpu time    323.1480: real time    325.8044

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3771292E-04  (-0.3134541E-03)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0008839 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.04998526
  -Hartree energ DENC   =      -517.51377529
  -exchange      EXHF   =        26.55705576
  -V(xc)+E(xc)   XCENC  =       -66.87005775
  PAW double counting   =     81261.06557422   -81180.30317117
  entropy T*S    EENTRO =        -0.00367001
  eigenvalues    EBANDS =       -34.83637788
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94500426 eV

  energy without entropy =      -10.94133426  energy(sigma->0) =      -10.94378093
  exchange ACFDT corr.  =        -0.00478536  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6491
    SETDIJ:  cpu time      1.2241: real time      1.2294
    TRIAL :  cpu time    321.4863: real time    324.1312
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2018: real time      0.2035
    --------------------------------------------
      LOOP:  cpu time    323.5595: real time    326.2172

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1054813E-03  ( 0.1508962E-04)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0008842 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.04998526
  -Hartree energ DENC   =      -517.51831136
  -exchange      EXHF   =        26.55706317
  -V(xc)+E(xc)   XCENC  =       -66.87005430
  PAW double counting   =     81260.98336195   -81180.22096778
  entropy T*S    EENTRO =        -0.00366956
  eigenvalues    EBANDS =       -34.83194982
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94510975 eV

  energy without entropy =      -10.94144018  energy(sigma->0) =      -10.94388656
  exchange ACFDT corr.  =        -0.00478544  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6493
    SETDIJ:  cpu time      1.2331: real time      1.2385
    TRIAL :  cpu time    320.9956: real time    323.6341
    CORREC:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.2020: real time      0.2037
    --------------------------------------------
      LOOP:  cpu time    323.0779: real time    325.7294

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2086957E-04  (-0.8641129E-04)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0008843 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.04998526
  -Hartree energ DENC   =      -517.52960907
  -exchange      EXHF   =        26.55710632
  -V(xc)+E(xc)   XCENC  =       -66.87003998
  PAW double counting   =     81261.20109240   -81180.43870824
  entropy T*S    EENTRO =        -0.00366976
  eigenvalues    EBANDS =       -34.82067915
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94508888 eV

  energy without entropy =      -10.94141911  energy(sigma->0) =      -10.94386562
  exchange ACFDT corr.  =        -0.00478587  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6491
    SETDIJ:  cpu time      1.2331: real time      1.2385
    TRIAL :  cpu time    321.3653: real time    323.9992
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2019: real time      0.2036
    --------------------------------------------
      LOOP:  cpu time    323.4475: real time    326.0944

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3338020E-04  ( 0.4489480E-05)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0008843 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.04998526
  -Hartree energ DENC   =      -517.53422390
  -exchange      EXHF   =        26.55711933
  -V(xc)+E(xc)   XCENC  =       -66.87003423
  PAW double counting   =     81261.41838509   -81180.65601343
  entropy T*S    EENTRO =        -0.00366999
  eigenvalues    EBANDS =       -34.81610378
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94512226 eV

  energy without entropy =      -10.94145227  energy(sigma->0) =      -10.94389893
  exchange ACFDT corr.  =        -0.00478628  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6443: real time      0.6500
    SETDIJ:  cpu time      1.2303: real time      1.2357
    TRIAL :  cpu time    320.8374: real time    323.4786
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2027: real time      0.2045
    --------------------------------------------
      LOOP:  cpu time    322.9185: real time    325.5727

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7880561E-05  (-0.2323971E-04)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0008842 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.04998526
  -Hartree energ DENC   =      -517.53136215
  -exchange      EXHF   =        26.55710108
  -V(xc)+E(xc)   XCENC  =       -66.87004012
  PAW double counting   =     81261.54786903   -81180.78550019
  entropy T*S    EENTRO =        -0.00367013
  eigenvalues    EBANDS =       -34.81893045
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94511438 eV

  energy without entropy =      -10.94144425  energy(sigma->0) =      -10.94389100
  exchange ACFDT corr.  =        -0.00478644  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6440: real time      0.6497
    SETDIJ:  cpu time      1.2291: real time      1.2345
    TRIAL :  cpu time    320.8750: real time    323.4975
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2023: real time      0.2041
    --------------------------------------------
      LOOP:  cpu time    322.9540: real time    325.5893

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1007560E-04  ( 0.9735842E-06)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0008842 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.04998526
  -Hartree energ DENC   =      -517.52694340
  -exchange      EXHF   =        26.55707862
  -V(xc)+E(xc)   XCENC  =       -66.87004752
  PAW double counting   =     81261.63157136   -81180.86919942
  entropy T*S    EENTRO =        -0.00367023
  eigenvalues    EBANDS =       -34.82333237
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94512445 eV

  energy without entropy =      -10.94145423  energy(sigma->0) =      -10.94390104
  exchange ACFDT corr.  =        -0.00478650  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   9)  ---------------------------------------


    POTLOK:  cpu time      0.6441: real time      0.6498
    SETDIJ:  cpu time      1.2259: real time      1.2312
    TRIAL :  cpu time    321.2844: real time    323.9335
    CORREC:  cpu time      0.0031: real time      0.0031
    EDDIAG:  cpu time    322.6958: real time    325.3807
    CHARGE:  cpu time      0.2016: real time      0.2033
    --------------------------------------------
      LOOP:  cpu time    646.0556: real time    651.4023

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2571382E-05  (-0.6031975E-05)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0008842 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.04998526
  -Hartree energ DENC   =      -517.52539786
  -exchange      EXHF   =        26.55707739
  -V(xc)+E(xc)   XCENC  =       -66.87004988
  PAW double counting   =     81261.70499592   -81180.94262460
  entropy T*S    EENTRO =        -0.00367033
  eigenvalues    EBANDS =       -34.82486507
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94512188 eV

  energy without entropy =      -10.94145155  energy(sigma->0) =      -10.94389844
  exchange ACFDT corr.  =        -0.00478659  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9737


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4583       2 -70.3527       3 -70.3416       4 -70.4345
 
 
 
 E-fermi :   2.7073     XC(G=0):  -4.7710     alpha+bet : -8.1680

 Fermi energy:         2.7073331840

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3971      1.00000
      2     -10.0099      1.00000
      3      -8.0357      1.00000
      4      -5.1582      1.00000
      5      -1.8883      1.00000
      6       2.1609      1.00039
      7       4.5280     -0.00000
      8       6.5296     -0.00000
      9       6.7304     -0.00000
     10      10.8463      0.00000
     11      10.8812      0.00000
     12      15.4950      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1890      1.00000
      2      -9.8010      1.00000
      3      -7.8256      1.00000
      4      -4.9439      1.00000
      5      -1.6787      1.00000
      6       2.3657      1.01822
      7       4.7052     -0.00000
      8       6.7024     -0.00000
      9       6.8991     -0.00000
     10      10.9796      0.00000
     11      11.0098      0.00000
     12      12.5916      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1890      1.00000
      2      -9.8010      1.00000
      3      -7.8256      1.00000
      4      -4.9439      1.00000
      5      -1.6787      1.00000
      6       2.3657      1.01822
      7       4.7052     -0.00000
      8       6.7024     -0.00000
      9       6.8991     -0.00000
     10      10.9796      0.00000
     11      11.0098      0.00000
     12      12.5916      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1890      1.00000
      2      -9.8010      1.00000
      3      -7.8256      1.00000
      4      -4.9439      1.00000
      5      -1.6787      1.00000
      6       2.3657      1.01822
      7       4.7052     -0.00000
      8       6.7024     -0.00000
      9       6.8991     -0.00000
     10      10.9796      0.00000
     11      11.0098      0.00000
     12      12.5916      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5648      1.00000
      2      -9.1741      1.00000
      3      -7.1952      1.00000
      4      -4.3023      1.00000
      5      -1.0527      1.00000
      6       2.9551     -0.03542
      7       5.2252     -0.00000
      8       7.1883     -0.00000
      9       7.3688     -0.00000
     10       9.0818      0.00000
     11      10.0702      0.00000
     12      11.4380      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5648      1.00000
      2      -9.1741      1.00000
      3      -7.1952      1.00000
      4      -4.3023      1.00000
      5      -1.0527      1.00000
      6       2.9551     -0.03542
      7       5.2252     -0.00000
      8       7.1883     -0.00000
      9       7.3688     -0.00000
     10       9.0818      0.00000
     11      10.0702      0.00000
     12      11.4379      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5648      1.00000
      2      -9.1741      1.00000
      3      -7.1952      1.00000
      4      -4.3023      1.00000
      5      -1.0527      1.00000
      6       2.9551     -0.03542
      7       5.2252     -0.00000
      8       7.1883     -0.00000
      9       7.3688     -0.00000
     10       9.0818      0.00000
     11      10.0702      0.00000
     12      11.4379      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5237      1.00000
      2      -8.1280      1.00000
      3      -6.1437      1.00000
      4      -3.2378      1.00000
      5      -0.0221      1.00000
      6       3.8008     -0.00000
      7       5.3751     -0.00000
      8       6.2469     -0.00000
      9       6.7447     -0.00000
     10       8.0986     -0.00000
     11       8.2414      0.00000
     12       8.6238      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5237      1.00000
      2      -8.1280      1.00000
      3      -6.1437      1.00000
      4      -3.2378      1.00000
      5      -0.0221      1.00000
      6       3.8008     -0.00000
      7       5.3751     -0.00000
      8       6.2469     -0.00000
      9       6.7447     -0.00000
     10       8.0986     -0.00000
     11       8.2414      0.00000
     12       8.6238      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5237      1.00000
      2      -8.1280      1.00000
      3      -6.1437      1.00000
      4      -3.2378      1.00000
      5      -0.0221      1.00000
      6       3.8008     -0.00000
      7       5.3751     -0.00000
      8       6.2469     -0.00000
      9       6.7447     -0.00000
     10       8.0986     -0.00000
     11       8.2414      0.00000
     12       8.6238      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0637      1.00000
      2      -6.6606      1.00000
      3      -4.6715      1.00000
      4      -1.7733      1.00000
      5       1.2089      1.00000
      6       2.1657      1.00044
      7       3.4659     -0.00000
      8       5.2371     -0.00000
      9       5.4370     -0.00000
     10       7.3857     -0.00000
     11       7.9097     -0.00000
     12       9.2755      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0637      1.00000
      2      -6.6606      1.00000
      3      -4.6715      1.00000
      4      -1.7733      1.00000
      5       1.2089      1.00000
      6       2.1657      1.00044
      7       3.4659     -0.00000
      8       5.2371     -0.00000
      9       5.4370     -0.00000
     10       7.3857     -0.00000
     11       7.9097     -0.00000
     12       9.2808      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0637      1.00000
      2      -6.6606      1.00000
      3      -4.6715      1.00000
      4      -1.7733      1.00000
      5       1.2089      1.00000
      6       2.1657      1.00044
      7       3.4659     -0.00000
      8       5.2371     -0.00000
      9       5.4370     -0.00000
     10       7.3857     -0.00000
     11       7.9097     -0.00000
     12       9.4421      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1811      1.00000
      2      -4.7714      1.00000
      3      -2.7990      1.00000
      4      -1.2238      1.00000
      5      -0.1859      1.00000
      6       0.7490      1.00000
      7       2.3828      1.02206
      8       3.3957     -0.00001
      9       5.1221     -0.00000
     10       6.9429     -0.00000
     11       7.9003     -0.00000
     12       9.0041      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1811      1.00000
      2      -4.7714      1.00000
      3      -2.7990      1.00000
      4      -1.2238      1.00000
      5      -0.1859      1.00000
      6       0.7490      1.00000
      7       2.3828      1.02206
      8       3.3957     -0.00001
      9       5.1221     -0.00000
     10       6.9429     -0.00000
     11       7.9003     -0.00000
     12       8.9420      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1811      1.00000
      2      -4.7714      1.00000
      3      -2.7990      1.00000
      4      -1.2238      1.00000
      5      -0.1859      1.00000
      6       0.7490      1.00000
      7       2.3828      1.02206
      8       3.3957     -0.00001
      9       5.1221     -0.00000
     10       6.9429     -0.00000
     11       7.9003     -0.00000
     12       8.9366      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8955      1.00000
      2      -3.8592      1.00000
      3      -2.5260      1.00000
      4      -2.4654      1.00000
      5      -0.8244      1.00000
      6       0.0393      1.00000
      7       2.4220      1.03078
      8       2.7976      0.15700
      9       5.2766     -0.00000
     10       5.7288     -0.00000
     11       8.5458      0.00000
     12       9.0721      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8955      1.00000
      2      -3.8592      1.00000
      3      -2.5260      1.00000
      4      -2.4654      1.00000
      5      -0.8244      1.00000
      6       0.0393      1.00000
      7       2.4220      1.03078
      8       2.7976      0.15700
      9       5.2766     -0.00000
     10       5.7288     -0.00000
     11       8.5458      0.00000
     12       9.0730      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8955      1.00000
      2      -3.8592      1.00000
      3      -2.5260      1.00000
      4      -2.4654      1.00000
      5      -0.8244      1.00000
      6       0.0393      1.00000
      7       2.4220      1.03078
      8       2.7976      0.15700
      9       5.2766     -0.00000
     10       5.7288     -0.00000
     11       8.5458      0.00000
     12       9.0718      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7729      1.00000
      2      -9.3831      1.00000
      3      -7.4054      1.00000
      4      -4.5159      1.00000
      5      -1.2609      1.00000
      6       2.7630      0.27361
      7       5.0549     -0.00000
      8       7.0400     -0.00000
      9       7.2243     -0.00000
     10      10.7117      0.00000
     11      10.7872      0.00000
     12      11.4123      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7729      1.00000
      2      -9.3831      1.00000
      3      -7.4054      1.00000
      4      -4.5159      1.00000
      5      -1.2609      1.00000
      6       2.7630      0.27361
      7       5.0549     -0.00000
      8       7.0400     -0.00000
      9       7.2243     -0.00000
     10      10.7117      0.00000
     11      10.7872      0.00000
     12      11.4146      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7729      1.00000
      2      -9.3831      1.00000
      3      -7.4054      1.00000
      4      -4.5159      1.00000
      5      -1.2609      1.00000
      6       2.7630      0.27361
      7       5.0549     -0.00000
      8       7.0400     -0.00000
      9       7.2243     -0.00000
     10      10.7117      0.00000
     11      10.7872      0.00000
     12      11.4124      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9403      1.00000
      2      -8.5467      1.00000
      3      -6.5644      1.00000
      4      -3.6626      1.00000
      5      -0.4309      1.00000
      6       3.5076     -0.00000
      7       5.7084     -0.00000
      8       7.1408     -0.00000
      9       7.7391     -0.00000
     10       8.1595     -0.00000
     11       8.5436      0.00000
     12       9.5431      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9403      1.00000
      2      -8.5467      1.00000
      3      -6.5644      1.00000
      4      -3.6626      1.00000
      5      -0.4309      1.00000
      6       3.5076     -0.00000
      7       5.7084     -0.00000
      8       7.1408     -0.00000
      9       7.7391     -0.00000
     10       8.1595     -0.00000
     11       8.5436      0.00000
     12       9.5431      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9403      1.00000
      2      -8.5467      1.00000
      3      -6.5644      1.00000
      4      -3.6626      1.00000
      5      -0.4309      1.00000
      6       3.5076     -0.00000
      7       5.7084     -0.00000
      8       7.1408     -0.00000
      9       7.7391     -0.00000
     10       8.1595     -0.00000
     11       8.5436      0.00000
     12       9.5431      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9403      1.00000
      2      -8.5467      1.00000
      3      -6.5644      1.00000
      4      -3.6626      1.00000
      5      -0.4309      1.00000
      6       3.5076     -0.00000
      7       5.7084     -0.00000
      8       7.1408     -0.00000
      9       7.7391     -0.00000
     10       8.1595     -0.00000
     11       8.5436      0.00000
     12       9.5431      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9403      1.00000
      2      -8.5467      1.00000
      3      -6.5644      1.00000
      4      -3.6626      1.00000
      5      -0.4309      1.00000
      6       3.5076     -0.00000
      7       5.7084     -0.00000
      8       7.1408     -0.00000
      9       7.7391     -0.00000
     10       8.1595     -0.00000
     11       8.5436      0.00000
     12       9.5431      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9403      1.00000
      2      -8.5467      1.00000
      3      -6.5644      1.00000
      4      -3.6626      1.00000
      5      -0.4309      1.00000
      6       3.5076     -0.00000
      7       5.7084     -0.00000
      8       7.1408     -0.00000
      9       7.7391     -0.00000
     10       8.1595     -0.00000
     11       8.5436      0.00000
     12       9.5432      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6898      1.00000
      2      -7.2899      1.00000
      3      -5.3020      1.00000
      4      -2.3933      1.00000
      5       0.7760      1.00000
      6       3.6258     -0.00000
      7       4.7540     -0.00000
      8       5.3605     -0.00000
      9       6.7216     -0.00000
     10       7.0874     -0.00000
     11       8.1923      0.00000
     12       8.9177      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6898      1.00000
      2      -7.2899      1.00000
      3      -5.3020      1.00000
      4      -2.3933      1.00000
      5       0.7760      1.00000
      6       3.6258     -0.00000
      7       4.7540     -0.00000
      8       5.3605     -0.00000
      9       6.7216     -0.00000
     10       7.0874     -0.00000
     11       8.1923      0.00000
     12       8.9177      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6898      1.00000
      2      -7.2899      1.00000
      3      -5.3020      1.00000
      4      -2.3933      1.00000
      5       0.7760      1.00000
      6       3.6258     -0.00000
      7       4.7540     -0.00000
      8       5.3605     -0.00000
      9       6.7216     -0.00000
     10       7.0874     -0.00000
     11       8.1923      0.00000
     12       8.9177      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6898      1.00000
      2      -7.2899      1.00000
      3      -5.3020      1.00000
      4      -2.3933      1.00000
      5       0.7760      1.00000
      6       3.6258     -0.00000
      7       4.7540     -0.00000
      8       5.3605     -0.00000
      9       6.7216     -0.00000
     10       7.0874     -0.00000
     11       8.1923      0.00000
     12       8.9177      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6898      1.00000
      2      -7.2899      1.00000
      3      -5.3020      1.00000
      4      -2.3933      1.00000
      5       0.7760      1.00000
      6       3.6258     -0.00000
      7       4.7540     -0.00000
      8       5.3605     -0.00000
      9       6.7216     -0.00000
     10       7.0874     -0.00000
     11       8.1923      0.00000
     12       8.9177      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6898      1.00000
      2      -7.2899      1.00000
      3      -5.3020      1.00000
      4      -2.3933      1.00000
      5       0.7760      1.00000
      6       3.6258     -0.00000
      7       4.7540     -0.00000
      8       5.3605     -0.00000
      9       6.7216     -0.00000
     10       7.0874     -0.00000
     11       8.1922      0.00000
     12       8.9177      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0186      1.00000
      2      -5.6106      1.00000
      3      -3.6237      1.00000
      4      -0.8010      1.00000
      5       0.5023      1.00000
      6       1.9341      1.00000
      7       2.7125      0.47747
      8       3.9530     -0.00000
      9       6.0646     -0.00000
     10       6.6520     -0.00000
     11       7.6129     -0.00000
     12       8.3184      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0186      1.00000
      2      -5.6106      1.00000
      3      -3.6237      1.00000
      4      -0.8010      1.00000
      5       0.5023      1.00000
      6       1.9341      1.00000
      7       2.7125      0.47746
      8       3.9530     -0.00000
      9       6.0646     -0.00000
     10       6.6520     -0.00000
     11       7.6129     -0.00000
     12       8.3184      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0186      1.00000
      2      -5.6106      1.00000
      3      -3.6237      1.00000
      4      -0.8010      1.00000
      5       0.5023      1.00000
      6       1.9341      1.00000
      7       2.7125      0.47747
      8       3.9530     -0.00000
      9       6.0646     -0.00000
     10       6.6520     -0.00000
     11       7.6129     -0.00000
     12       8.3184      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0186      1.00000
      2      -5.6106      1.00000
      3      -3.6237      1.00000
      4      -0.8010      1.00000
      5       0.5023      1.00000
      6       1.9341      1.00000
      7       2.7125      0.47747
      8       3.9530     -0.00000
      9       6.0646     -0.00000
     10       6.6520     -0.00000
     11       7.6129     -0.00000
     12       8.3184      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0186      1.00000
      2      -5.6106      1.00000
      3      -3.6237      1.00000
      4      -0.8010      1.00000
      5       0.5023      1.00000
      6       1.9341      1.00000
      7       2.7125      0.47747
      8       3.9530     -0.00000
      9       6.0646     -0.00000
     10       6.6520     -0.00000
     11       7.6129     -0.00000
     12       8.3184      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0186      1.00000
      2      -5.6106      1.00000
      3      -3.6237      1.00000
      4      -0.8010      1.00000
      5       0.5023      1.00000
      6       1.9341      1.00000
      7       2.7125      0.47746
      8       3.9530     -0.00000
      9       6.0646     -0.00000
     10       6.6520     -0.00000
     11       7.6129     -0.00000
     12       8.3184      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9240      1.00000
      2      -3.5169      1.00000
      3      -2.4218      1.00000
      4      -1.6664      1.00000
      5      -0.9171      1.00000
      6       0.9856      1.00000
      7       1.7454      1.00000
      8       3.9496     -0.00000
      9       4.5221     -0.00000
     10       6.7178     -0.00000
     11       7.1608     -0.00000
     12       8.0696     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9240      1.00000
      2      -3.5169      1.00000
      3      -2.4218      1.00000
      4      -1.6664      1.00000
      5      -0.9171      1.00000
      6       0.9856      1.00000
      7       1.7454      1.00000
      8       3.9496     -0.00000
      9       4.5221     -0.00000
     10       6.7178     -0.00000
     11       7.1608     -0.00000
     12       8.0696     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9240      1.00000
      2      -3.5169      1.00000
      3      -2.4218      1.00000
      4      -1.6664      1.00000
      5      -0.9171      1.00000
      6       0.9856      1.00000
      7       1.7454      1.00000
      8       3.9496     -0.00000
      9       4.5221     -0.00000
     10       6.7178     -0.00000
     11       7.1608     -0.00000
     12       8.0696     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9240      1.00000
      2      -3.5169      1.00000
      3      -2.4218      1.00000
      4      -1.6664      1.00000
      5      -0.9171      1.00000
      6       0.9856      1.00000
      7       1.7454      1.00000
      8       3.9496     -0.00000
      9       4.5221     -0.00000
     10       6.7178     -0.00000
     11       7.1608     -0.00000
     12       8.0696     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9240      1.00000
      2      -3.5169      1.00000
      3      -2.4218      1.00000
      4      -1.6664      1.00000
      5      -0.9171      1.00000
      6       0.9856      1.00000
      7       1.7454      1.00000
      8       3.9496     -0.00000
      9       4.5221     -0.00000
     10       6.7178     -0.00000
     11       7.1608     -0.00000
     12       8.0696     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9240      1.00000
      2      -3.5169      1.00000
      3      -2.4218      1.00000
      4      -1.6664      1.00000
      5      -0.9171      1.00000
      6       0.9856      1.00000
      7       1.7454      1.00000
      8       3.9496     -0.00000
      9       4.5221     -0.00000
     10       6.7178     -0.00000
     11       7.1608     -0.00000
     12       8.0696     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8984      1.00000
      2      -7.4995      1.00000
      3      -5.5124      1.00000
      4      -2.6026      1.00000
      5       0.5881      1.00000
      6       4.2797     -0.00000
      7       5.7078     -0.00000
      8       6.1639     -0.00000
      9       6.8397     -0.00000
     10       7.1892     -0.00000
     11       7.3234     -0.00000
     12       8.7110      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8984      1.00000
      2      -7.4995      1.00000
      3      -5.5124      1.00000
      4      -2.6026      1.00000
      5       0.5881      1.00000
      6       4.2797     -0.00000
      7       5.7078     -0.00000
      8       6.1639     -0.00000
      9       6.8397     -0.00000
     10       7.1892     -0.00000
     11       7.3234     -0.00000
     12       8.7110      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8984      1.00000
      2      -7.4995      1.00000
      3      -5.5124      1.00000
      4      -2.6026      1.00000
      5       0.5881      1.00000
      6       4.2797     -0.00000
      7       5.7078     -0.00000
      8       6.1639     -0.00000
      9       6.8397     -0.00000
     10       7.1892     -0.00000
     11       7.3234     -0.00000
     12       8.7110      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4371      1.00000
      2      -6.0305      1.00000
      3      -4.0409      1.00000
      4      -1.1516      1.00000
      5       1.7917      1.00000
      6       2.7533      0.30986
      7       4.0365     -0.00000
      8       4.7895     -0.00000
      9       5.6854     -0.00000
     10       5.9747     -0.00000
     11       6.6556     -0.00000
     12       7.7847     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4371      1.00000
      2      -6.0305      1.00000
      3      -4.0409      1.00000
      4      -1.1516      1.00000
      5       1.7917      1.00000
      6       2.7533      0.30986
      7       4.0365     -0.00000
      8       4.7895     -0.00000
      9       5.6854     -0.00000
     10       5.9747     -0.00000
     11       6.6556     -0.00000
     12       7.7847     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4371      1.00000
      2      -6.0305      1.00000
      3      -4.0409      1.00000
      4      -1.1516      1.00000
      5       1.7917      1.00000
      6       2.7533      0.30986
      7       4.0365     -0.00000
      8       4.7895     -0.00000
      9       5.6854     -0.00000
     10       5.9747     -0.00000
     11       6.6556     -0.00000
     12       7.7847     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4371      1.00000
      2      -6.0305      1.00000
      3      -4.0409      1.00000
      4      -1.1516      1.00000
      5       1.7917      1.00000
      6       2.7533      0.30987
      7       4.0365     -0.00000
      8       4.7895     -0.00000
      9       5.6854     -0.00000
     10       5.9747     -0.00000
     11       6.6556     -0.00000
     12       7.7847     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4371      1.00000
      2      -6.0305      1.00000
      3      -4.0409      1.00000
      4      -1.1516      1.00000
      5       1.7917      1.00000
      6       2.7533      0.30986
      7       4.0365     -0.00000
      8       4.7895     -0.00000
      9       5.6854     -0.00000
     10       5.9747     -0.00000
     11       6.6556     -0.00000
     12       7.7847     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4371      1.00000
      2      -6.0305      1.00000
      3      -4.0409      1.00000
      4      -1.1516      1.00000
      5       1.7917      1.00000
      6       2.7533      0.30986
      7       4.0365     -0.00000
      8       4.7895     -0.00000
      9       5.6854     -0.00000
     10       5.9747     -0.00000
     11       6.6556     -0.00000
     12       7.7847     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5530      1.00000
      2      -4.1411      1.00000
      3      -2.1759      1.00000
      4      -0.6084      1.00000
      5       0.4138      1.00000
      6       1.3460      1.00000
      7       2.9307     -0.03343
      8       3.7652     -0.00000
      9       4.4602     -0.00000
     10       5.4379     -0.00000
     11       6.2178     -0.00000
     12       7.6428     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5530      1.00000
      2      -4.1411      1.00000
      3      -2.1759      1.00000
      4      -0.6084      1.00000
      5       0.4138      1.00000
      6       1.3460      1.00000
      7       2.9307     -0.03343
      8       3.7652     -0.00000
      9       4.4602     -0.00000
     10       5.4379     -0.00000
     11       6.2178     -0.00000
     12       7.6427     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5530      1.00000
      2      -4.1411      1.00000
      3      -2.1759      1.00000
      4      -0.6084      1.00000
      5       0.4138      1.00000
      6       1.3460      1.00000
      7       2.9307     -0.03343
      8       3.7652     -0.00000
      9       4.4602     -0.00000
     10       5.4379     -0.00000
     11       6.2178     -0.00000
     12       7.6426     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5530      1.00000
      2      -4.1411      1.00000
      3      -2.1759      1.00000
      4      -0.6084      1.00000
      5       0.4138      1.00000
      6       1.3460      1.00000
      7       2.9307     -0.03343
      8       3.7652     -0.00000
      9       4.4602     -0.00000
     10       5.4379     -0.00000
     11       6.2178     -0.00000
     12       7.6426     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5530      1.00000
      2      -4.1411      1.00000
      3      -2.1759      1.00000
      4      -0.6084      1.00000
      5       0.4138      1.00000
      6       1.3460      1.00000
      7       2.9307     -0.03343
      8       3.7652     -0.00000
      9       4.4602     -0.00000
     10       5.4379     -0.00000
     11       6.2178     -0.00000
     12       7.6427     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5530      1.00000
      2      -4.1411      1.00000
      3      -2.1759      1.00000
      4      -0.6084      1.00000
      5       0.4138      1.00000
      6       1.3460      1.00000
      7       2.9307     -0.03343
      8       3.7652     -0.00000
      9       4.4602     -0.00000
     10       5.4379     -0.00000
     11       6.2178     -0.00000
     12       7.6426     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2711      1.00000
      2      -3.2291      1.00000
      3      -1.8936      1.00000
      4      -1.8513      1.00000
      5      -0.2249      1.00000
      6       0.6605      1.00000
      7       2.9112     -0.02708
      8       3.1501     -0.00375
      9       4.3020     -0.00000
     10       5.6255     -0.00000
     11       5.9966     -0.00000
     12       6.4692     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2711      1.00000
      2      -3.2291      1.00000
      3      -1.8936      1.00000
      4      -1.8513      1.00000
      5      -0.2249      1.00000
      6       0.6605      1.00000
      7       2.9112     -0.02708
      8       3.1501     -0.00375
      9       4.3020     -0.00000
     10       5.6255     -0.00000
     11       5.9966     -0.00000
     12       6.4692     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2711      1.00000
      2      -3.2291      1.00000
      3      -1.8936      1.00000
      4      -1.8513      1.00000
      5      -0.2249      1.00000
      6       0.6605      1.00000
      7       2.9112     -0.02708
      8       3.1501     -0.00375
      9       4.3020     -0.00000
     10       5.6255     -0.00000
     11       5.9966     -0.00000
     12       6.4692     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7628      1.00000
      2      -4.3503      1.00000
      3      -2.3742      1.00000
      4       0.3499      1.00000
      5       1.5522      1.00000
      6       1.8456      1.00000
      7       3.0059     -0.02796
      8       3.2942     -0.00013
      9       4.0383     -0.00000
     10       4.7947     -0.00000
     11       5.6273     -0.00000
     12       7.3409     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7628      1.00000
      2      -4.3503      1.00000
      3      -2.3742      1.00000
      4       0.3499      1.00000
      5       1.5522      1.00000
      6       1.8456      1.00000
      7       3.0059     -0.02796
      8       3.2942     -0.00013
      9       4.0383     -0.00000
     10       4.7947     -0.00000
     11       5.6273     -0.00000
     12       7.3409     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7628      1.00000
      2      -4.3503      1.00000
      3      -2.3742      1.00000
      4       0.3499      1.00000
      5       1.5522      1.00000
      6       1.8456      1.00000
      7       3.0059     -0.02796
      8       3.2942     -0.00013
      9       4.0383     -0.00000
     10       4.7947     -0.00000
     11       5.6273     -0.00000
     12       7.3409     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6679      1.00000
      2      -2.2656      1.00000
      3      -1.1773      1.00000
      4      -0.4607      1.00000
      5       0.3026      1.00000
      6       1.2151      1.00000
      7       2.1268      1.00016
      8       2.2933      1.00636
      9       3.5543     -0.00000
     10       4.8108     -0.00000
     11       5.5052     -0.00000
     12       5.7764     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6679      1.00000
      2      -2.2656      1.00000
      3      -1.1773      1.00000
      4      -0.4607      1.00000
      5       0.3026      1.00000
      6       1.2151      1.00000
      7       2.1268      1.00016
      8       2.2933      1.00636
      9       3.5543     -0.00000
     10       4.8108     -0.00000
     11       5.5052     -0.00000
     12       5.7764     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6679      1.00000
      2      -2.2656      1.00000
      3      -1.1773      1.00000
      4      -0.4607      1.00000
      5       0.3026      1.00000
      6       1.2151      1.00000
      7       2.1268      1.00016
      8       2.2933      1.00636
      9       3.5543     -0.00000
     10       4.8108     -0.00000
     11       5.5052     -0.00000
     12       5.7764     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6679      1.00000
      2      -2.2656      1.00000
      3      -1.1773      1.00000
      4      -0.4607      1.00000
      5       0.3026      1.00000
      6       1.2151      1.00000
      7       2.1268      1.00016
      8       2.2933      1.00636
      9       3.5543     -0.00000
     10       4.8108     -0.00000
     11       5.5052     -0.00000
     12       5.7764     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6679      1.00000
      2      -2.2656      1.00000
      3      -1.1773      1.00000
      4      -0.4607      1.00000
      5       0.3026      1.00000
      6       1.2151      1.00000
      7       2.1268      1.00016
      8       2.2933      1.00636
      9       3.5543     -0.00000
     10       4.8108     -0.00000
     11       5.5052     -0.00000
     12       5.7764     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6679      1.00000
      2      -2.2656      1.00000
      3      -1.1773      1.00000
      4      -0.4607      1.00000
      5       0.3026      1.00000
      6       1.2151      1.00000
      7       2.1268      1.00016
      8       2.2933      1.00636
      9       3.5543     -0.00000
     10       4.8108     -0.00000
     11       5.5052     -0.00000
     12       5.7764     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4314      1.00000
      2      -1.3544      1.00000
      3      -1.3532      1.00000
      4      -0.0738      1.00000
      5      -0.0699      1.00000
      6      -0.0297      1.00000
      7       1.6557      1.00000
      8       1.6668      1.00000
      9       3.1423     -0.00435
     10       4.9325     -0.00000
     11       5.3166     -0.00000
     12       5.3240     -0.00000
 Fermi energy:         2.7073331840

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3971      1.00000
      2     -10.0099      1.00000
      3      -8.0357      1.00000
      4      -5.1582      1.00000
      5      -1.8883      1.00000
      6       2.1609      1.00039
      7       4.5280     -0.00000
      8       6.5296     -0.00000
      9       6.7304     -0.00000
     10      10.8463      0.00000
     11      10.8812      0.00000
     12      15.4931      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1890      1.00000
      2      -9.8010      1.00000
      3      -7.8256      1.00000
      4      -4.9439      1.00000
      5      -1.6787      1.00000
      6       2.3657      1.01822
      7       4.7052     -0.00000
      8       6.7024     -0.00000
      9       6.8991     -0.00000
     10      10.9796      0.00000
     11      11.0098      0.00000
     12      12.5916      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1890      1.00000
      2      -9.8010      1.00000
      3      -7.8256      1.00000
      4      -4.9439      1.00000
      5      -1.6787      1.00000
      6       2.3657      1.01822
      7       4.7052     -0.00000
      8       6.7024     -0.00000
      9       6.8991     -0.00000
     10      10.9796      0.00000
     11      11.0098      0.00000
     12      12.5916      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1890      1.00000
      2      -9.8010      1.00000
      3      -7.8256      1.00000
      4      -4.9439      1.00000
      5      -1.6787      1.00000
      6       2.3657      1.01822
      7       4.7052     -0.00000
      8       6.7024     -0.00000
      9       6.8991     -0.00000
     10      10.9796      0.00000
     11      11.0098      0.00000
     12      12.5916      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5648      1.00000
      2      -9.1741      1.00000
      3      -7.1952      1.00000
      4      -4.3023      1.00000
      5      -1.0527      1.00000
      6       2.9551     -0.03542
      7       5.2252     -0.00000
      8       7.1883     -0.00000
      9       7.3688     -0.00000
     10       9.0818      0.00000
     11      10.0702      0.00000
     12      11.4379      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5648      1.00000
      2      -9.1741      1.00000
      3      -7.1952      1.00000
      4      -4.3023      1.00000
      5      -1.0527      1.00000
      6       2.9551     -0.03542
      7       5.2252     -0.00000
      8       7.1883     -0.00000
      9       7.3688     -0.00000
     10       9.0818      0.00000
     11      10.0702      0.00000
     12      11.4379      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5648      1.00000
      2      -9.1741      1.00000
      3      -7.1952      1.00000
      4      -4.3023      1.00000
      5      -1.0527      1.00000
      6       2.9551     -0.03542
      7       5.2252     -0.00000
      8       7.1883     -0.00000
      9       7.3688     -0.00000
     10       9.0818      0.00000
     11      10.0702      0.00000
     12      11.4379      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5237      1.00000
      2      -8.1280      1.00000
      3      -6.1437      1.00000
      4      -3.2378      1.00000
      5      -0.0221      1.00000
      6       3.8008     -0.00000
      7       5.3751     -0.00000
      8       6.2469     -0.00000
      9       6.7447     -0.00000
     10       8.0986     -0.00000
     11       8.2414      0.00000
     12       8.6238      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5237      1.00000
      2      -8.1280      1.00000
      3      -6.1437      1.00000
      4      -3.2378      1.00000
      5      -0.0221      1.00000
      6       3.8008     -0.00000
      7       5.3751     -0.00000
      8       6.2469     -0.00000
      9       6.7447     -0.00000
     10       8.0986     -0.00000
     11       8.2414      0.00000
     12       8.6238      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5237      1.00000
      2      -8.1280      1.00000
      3      -6.1437      1.00000
      4      -3.2378      1.00000
      5      -0.0221      1.00000
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      7       5.3751     -0.00000
      8       6.2469     -0.00000
      9       6.7447     -0.00000
     10       8.0986     -0.00000
     11       8.2414      0.00000
     12       8.6238      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0637      1.00000
      2      -6.6606      1.00000
      3      -4.6715      1.00000
      4      -1.7733      1.00000
      5       1.2089      1.00000
      6       2.1657      1.00044
      7       3.4659     -0.00000
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      9       5.4370     -0.00000
     10       7.3857     -0.00000
     11       7.9097     -0.00000
     12       9.2718      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0637      1.00000
      2      -6.6606      1.00000
      3      -4.6715      1.00000
      4      -1.7733      1.00000
      5       1.2089      1.00000
      6       2.1657      1.00044
      7       3.4659     -0.00000
      8       5.2371     -0.00000
      9       5.4370     -0.00000
     10       7.3857     -0.00000
     11       7.9097     -0.00000
     12       9.2733      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0637      1.00000
      2      -6.6606      1.00000
      3      -4.6715      1.00000
      4      -1.7733      1.00000
      5       1.2089      1.00000
      6       2.1657      1.00044
      7       3.4659     -0.00000
      8       5.2371     -0.00000
      9       5.4370     -0.00000
     10       7.3857     -0.00000
     11       7.9097     -0.00000
     12       9.2730      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1811      1.00000
      2      -4.7714      1.00000
      3      -2.7990      1.00000
      4      -1.2238      1.00000
      5      -0.1859      1.00000
      6       0.7490      1.00000
      7       2.3828      1.02206
      8       3.3957     -0.00001
      9       5.1221     -0.00000
     10       6.9429     -0.00000
     11       7.9003     -0.00000
     12       8.9452      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1811      1.00000
      2      -4.7714      1.00000
      3      -2.7990      1.00000
      4      -1.2238      1.00000
      5      -0.1859      1.00000
      6       0.7490      1.00000
      7       2.3828      1.02206
      8       3.3957     -0.00001
      9       5.1221     -0.00000
     10       6.9429     -0.00000
     11       7.9003     -0.00000
     12       8.9358      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1811      1.00000
      2      -4.7714      1.00000
      3      -2.7990      1.00000
      4      -1.2238      1.00000
      5      -0.1859      1.00000
      6       0.7490      1.00000
      7       2.3828      1.02206
      8       3.3957     -0.00001
      9       5.1221     -0.00000
     10       6.9429     -0.00000
     11       7.9003     -0.00000
     12       8.9369      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8955      1.00000
      2      -3.8592      1.00000
      3      -2.5260      1.00000
      4      -2.4654      1.00000
      5      -0.8244      1.00000
      6       0.0393      1.00000
      7       2.4220      1.03078
      8       2.7976      0.15700
      9       5.2766     -0.00000
     10       5.7288     -0.00000
     11       8.5458      0.00000
     12       9.0718      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8955      1.00000
      2      -3.8592      1.00000
      3      -2.5260      1.00000
      4      -2.4654      1.00000
      5      -0.8244      1.00000
      6       0.0393      1.00000
      7       2.4220      1.03078
      8       2.7976      0.15700
      9       5.2766     -0.00000
     10       5.7288     -0.00000
     11       8.5458      0.00000
     12       9.0718      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8955      1.00000
      2      -3.8592      1.00000
      3      -2.5260      1.00000
      4      -2.4654      1.00000
      5      -0.8244      1.00000
      6       0.0393      1.00000
      7       2.4220      1.03078
      8       2.7976      0.15700
      9       5.2766     -0.00000
     10       5.7288     -0.00000
     11       8.5458      0.00000
     12       9.0718      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7729      1.00000
      2      -9.3831      1.00000
      3      -7.4054      1.00000
      4      -4.5159      1.00000
      5      -1.2609      1.00000
      6       2.7630      0.27361
      7       5.0549     -0.00000
      8       7.0400     -0.00000
      9       7.2243     -0.00000
     10      10.7117      0.00000
     11      10.7872      0.00000
     12      11.4128      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7729      1.00000
      2      -9.3831      1.00000
      3      -7.4054      1.00000
      4      -4.5159      1.00000
      5      -1.2609      1.00000
      6       2.7630      0.27361
      7       5.0549     -0.00000
      8       7.0400     -0.00000
      9       7.2243     -0.00000
     10      10.7117      0.00000
     11      10.7872      0.00000
     12      11.4126      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7729      1.00000
      2      -9.3831      1.00000
      3      -7.4054      1.00000
      4      -4.5159      1.00000
      5      -1.2609      1.00000
      6       2.7630      0.27361
      7       5.0549     -0.00000
      8       7.0400     -0.00000
      9       7.2243     -0.00000
     10      10.7117      0.00000
     11      10.7872      0.00000
     12      11.4149      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9403      1.00000
      2      -8.5467      1.00000
      3      -6.5644      1.00000
      4      -3.6626      1.00000
      5      -0.4309      1.00000
      6       3.5076     -0.00000
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      8       7.1408     -0.00000
      9       7.7391     -0.00000
     10       8.1595     -0.00000
     11       8.5436      0.00000
     12       9.5431      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9403      1.00000
      2      -8.5467      1.00000
      3      -6.5644      1.00000
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      9       7.7391     -0.00000
     10       8.1595     -0.00000
     11       8.5436      0.00000
     12       9.5431      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9403      1.00000
      2      -8.5467      1.00000
      3      -6.5644      1.00000
      4      -3.6626      1.00000
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      8       7.1408     -0.00000
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     10       8.1595     -0.00000
     11       8.5436      0.00000
     12       9.5431      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9403      1.00000
      2      -8.5467      1.00000
      3      -6.5644      1.00000
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     10       8.1595     -0.00000
     11       8.5436      0.00000
     12       9.5431      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9403      1.00000
      2      -8.5467      1.00000
      3      -6.5644      1.00000
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     10       8.1595     -0.00000
     11       8.5436      0.00000
     12       9.5431      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9403      1.00000
      2      -8.5467      1.00000
      3      -6.5644      1.00000
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      5      -0.4309      1.00000
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      8       7.1408     -0.00000
      9       7.7391     -0.00000
     10       8.1595     -0.00000
     11       8.5436      0.00000
     12       9.5431      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6898      1.00000
      2      -7.2899      1.00000
      3      -5.3020      1.00000
      4      -2.3933      1.00000
      5       0.7760      1.00000
      6       3.6258     -0.00000
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      8       5.3605     -0.00000
      9       6.7216     -0.00000
     10       7.0874     -0.00000
     11       8.1923      0.00000
     12       8.9161      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6898      1.00000
      2      -7.2899      1.00000
      3      -5.3020      1.00000
      4      -2.3933      1.00000
      5       0.7760      1.00000
      6       3.6258     -0.00000
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      8       5.3605     -0.00000
      9       6.7216     -0.00000
     10       7.0874     -0.00000
     11       8.1922      0.00000
     12       8.9161      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6898      1.00000
      2      -7.2899      1.00000
      3      -5.3020      1.00000
      4      -2.3933      1.00000
      5       0.7760      1.00000
      6       3.6258     -0.00000
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      8       5.3605     -0.00000
      9       6.7216     -0.00000
     10       7.0874     -0.00000
     11       8.1923      0.00000
     12       8.9161      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6898      1.00000
      2      -7.2899      1.00000
      3      -5.3020      1.00000
      4      -2.3933      1.00000
      5       0.7760      1.00000
      6       3.6258     -0.00000
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      8       5.3605     -0.00000
      9       6.7216     -0.00000
     10       7.0874     -0.00000
     11       8.1923      0.00000
     12       8.9161      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6898      1.00000
      2      -7.2899      1.00000
      3      -5.3020      1.00000
      4      -2.3933      1.00000
      5       0.7760      1.00000
      6       3.6258     -0.00000
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      8       5.3605     -0.00000
      9       6.7216     -0.00000
     10       7.0874     -0.00000
     11       8.1923      0.00000
     12       8.9161      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6898      1.00000
      2      -7.2899      1.00000
      3      -5.3020      1.00000
      4      -2.3933      1.00000
      5       0.7760      1.00000
      6       3.6258     -0.00000
      7       4.7540     -0.00000
      8       5.3605     -0.00000
      9       6.7216     -0.00000
     10       7.0874     -0.00000
     11       8.1922      0.00000
     12       8.9161      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0186      1.00000
      2      -5.6106      1.00000
      3      -3.6237      1.00000
      4      -0.8010      1.00000
      5       0.5023      1.00000
      6       1.9341      1.00000
      7       2.7125      0.47747
      8       3.9530     -0.00000
      9       6.0646     -0.00000
     10       6.6520     -0.00000
     11       7.6129     -0.00000
     12       8.3181      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0186      1.00000
      2      -5.6106      1.00000
      3      -3.6237      1.00000
      4      -0.8010      1.00000
      5       0.5023      1.00000
      6       1.9341      1.00000
      7       2.7125      0.47747
      8       3.9530     -0.00000
      9       6.0646     -0.00000
     10       6.6520     -0.00000
     11       7.6129     -0.00000
     12       8.3181      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0186      1.00000
      2      -5.6106      1.00000
      3      -3.6237      1.00000
      4      -0.8010      1.00000
      5       0.5023      1.00000
      6       1.9341      1.00000
      7       2.7125      0.47747
      8       3.9530     -0.00000
      9       6.0646     -0.00000
     10       6.6520     -0.00000
     11       7.6129     -0.00000
     12       8.3181      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0186      1.00000
      2      -5.6106      1.00000
      3      -3.6237      1.00000
      4      -0.8010      1.00000
      5       0.5023      1.00000
      6       1.9341      1.00000
      7       2.7125      0.47747
      8       3.9530     -0.00000
      9       6.0646     -0.00000
     10       6.6520     -0.00000
     11       7.6129     -0.00000
     12       8.3181      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0186      1.00000
      2      -5.6106      1.00000
      3      -3.6237      1.00000
      4      -0.8010      1.00000
      5       0.5023      1.00000
      6       1.9341      1.00000
      7       2.7125      0.47747
      8       3.9530     -0.00000
      9       6.0646     -0.00000
     10       6.6520     -0.00000
     11       7.6129     -0.00000
     12       8.3181      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0186      1.00000
      2      -5.6106      1.00000
      3      -3.6237      1.00000
      4      -0.8010      1.00000
      5       0.5023      1.00000
      6       1.9341      1.00000
      7       2.7125      0.47747
      8       3.9530     -0.00000
      9       6.0646     -0.00000
     10       6.6520     -0.00000
     11       7.6129     -0.00000
     12       8.3181      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9240      1.00000
      2      -3.5169      1.00000
      3      -2.4218      1.00000
      4      -1.6664      1.00000
      5      -0.9171      1.00000
      6       0.9856      1.00000
      7       1.7454      1.00000
      8       3.9496     -0.00000
      9       4.5221     -0.00000
     10       6.7178     -0.00000
     11       7.1608     -0.00000
     12       8.0696     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9240      1.00000
      2      -3.5169      1.00000
      3      -2.4218      1.00000
      4      -1.6664      1.00000
      5      -0.9171      1.00000
      6       0.9856      1.00000
      7       1.7454      1.00000
      8       3.9496     -0.00000
      9       4.5221     -0.00000
     10       6.7178     -0.00000
     11       7.1608     -0.00000
     12       8.0696     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9240      1.00000
      2      -3.5169      1.00000
      3      -2.4218      1.00000
      4      -1.6664      1.00000
      5      -0.9171      1.00000
      6       0.9856      1.00000
      7       1.7454      1.00000
      8       3.9496     -0.00000
      9       4.5221     -0.00000
     10       6.7178     -0.00000
     11       7.1608     -0.00000
     12       8.0696     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9240      1.00000
      2      -3.5169      1.00000
      3      -2.4218      1.00000
      4      -1.6664      1.00000
      5      -0.9171      1.00000
      6       0.9856      1.00000
      7       1.7454      1.00000
      8       3.9496     -0.00000
      9       4.5221     -0.00000
     10       6.7178     -0.00000
     11       7.1608     -0.00000
     12       8.0696     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9240      1.00000
      2      -3.5169      1.00000
      3      -2.4218      1.00000
      4      -1.6664      1.00000
      5      -0.9171      1.00000
      6       0.9856      1.00000
      7       1.7454      1.00000
      8       3.9496     -0.00000
      9       4.5221     -0.00000
     10       6.7178     -0.00000
     11       7.1608     -0.00000
     12       8.0696     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9240      1.00000
      2      -3.5169      1.00000
      3      -2.4218      1.00000
      4      -1.6664      1.00000
      5      -0.9171      1.00000
      6       0.9856      1.00000
      7       1.7454      1.00000
      8       3.9496     -0.00000
      9       4.5221     -0.00000
     10       6.7178     -0.00000
     11       7.1608     -0.00000
     12       8.0696     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8984      1.00000
      2      -7.4995      1.00000
      3      -5.5124      1.00000
      4      -2.6026      1.00000
      5       0.5881      1.00000
      6       4.2797     -0.00000
      7       5.7078     -0.00000
      8       6.1639     -0.00000
      9       6.8397     -0.00000
     10       7.1892     -0.00000
     11       7.3234     -0.00000
     12       8.7110      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8984      1.00000
      2      -7.4995      1.00000
      3      -5.5124      1.00000
      4      -2.6026      1.00000
      5       0.5881      1.00000
      6       4.2797     -0.00000
      7       5.7078     -0.00000
      8       6.1639     -0.00000
      9       6.8397     -0.00000
     10       7.1892     -0.00000
     11       7.3234     -0.00000
     12       8.7110      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8984      1.00000
      2      -7.4995      1.00000
      3      -5.5124      1.00000
      4      -2.6026      1.00000
      5       0.5881      1.00000
      6       4.2797     -0.00000
      7       5.7078     -0.00000
      8       6.1639     -0.00000
      9       6.8397     -0.00000
     10       7.1892     -0.00000
     11       7.3234     -0.00000
     12       8.7110      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4371      1.00000
      2      -6.0305      1.00000
      3      -4.0409      1.00000
      4      -1.1516      1.00000
      5       1.7917      1.00000
      6       2.7533      0.30986
      7       4.0365     -0.00000
      8       4.7895     -0.00000
      9       5.6854     -0.00000
     10       5.9747     -0.00000
     11       6.6556     -0.00000
     12       7.7847     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4371      1.00000
      2      -6.0305      1.00000
      3      -4.0409      1.00000
      4      -1.1516      1.00000
      5       1.7917      1.00000
      6       2.7533      0.30986
      7       4.0365     -0.00000
      8       4.7895     -0.00000
      9       5.6854     -0.00000
     10       5.9747     -0.00000
     11       6.6556     -0.00000
     12       7.7847     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4371      1.00000
      2      -6.0305      1.00000
      3      -4.0409      1.00000
      4      -1.1516      1.00000
      5       1.7917      1.00000
      6       2.7533      0.30986
      7       4.0365     -0.00000
      8       4.7895     -0.00000
      9       5.6854     -0.00000
     10       5.9747     -0.00000
     11       6.6556     -0.00000
     12       7.7847     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4371      1.00000
      2      -6.0305      1.00000
      3      -4.0409      1.00000
      4      -1.1516      1.00000
      5       1.7917      1.00000
      6       2.7533      0.30986
      7       4.0365     -0.00000
      8       4.7895     -0.00000
      9       5.6854     -0.00000
     10       5.9747     -0.00000
     11       6.6556     -0.00000
     12       7.7847     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4371      1.00000
      2      -6.0305      1.00000
      3      -4.0409      1.00000
      4      -1.1516      1.00000
      5       1.7917      1.00000
      6       2.7533      0.30986
      7       4.0365     -0.00000
      8       4.7895     -0.00000
      9       5.6854     -0.00000
     10       5.9747     -0.00000
     11       6.6556     -0.00000
     12       7.7847     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4371      1.00000
      2      -6.0305      1.00000
      3      -4.0409      1.00000
      4      -1.1516      1.00000
      5       1.7917      1.00000
      6       2.7533      0.30986
      7       4.0365     -0.00000
      8       4.7895     -0.00000
      9       5.6854     -0.00000
     10       5.9747     -0.00000
     11       6.6556     -0.00000
     12       7.7847     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5530      1.00000
      2      -4.1411      1.00000
      3      -2.1759      1.00000
      4      -0.6084      1.00000
      5       0.4138      1.00000
      6       1.3460      1.00000
      7       2.9307     -0.03343
      8       3.7652     -0.00000
      9       4.4602     -0.00000
     10       5.4379     -0.00000
     11       6.2178     -0.00000
     12       7.6429     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5530      1.00000
      2      -4.1411      1.00000
      3      -2.1759      1.00000
      4      -0.6084      1.00000
      5       0.4138      1.00000
      6       1.3460      1.00000
      7       2.9307     -0.03343
      8       3.7652     -0.00000
      9       4.4602     -0.00000
     10       5.4379     -0.00000
     11       6.2178     -0.00000
     12       7.6429     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5530      1.00000
      2      -4.1411      1.00000
      3      -2.1759      1.00000
      4      -0.6084      1.00000
      5       0.4138      1.00000
      6       1.3460      1.00000
      7       2.9307     -0.03343
      8       3.7652     -0.00000
      9       4.4602     -0.00000
     10       5.4379     -0.00000
     11       6.2178     -0.00000
     12       7.6430     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5530      1.00000
      2      -4.1411      1.00000
      3      -2.1759      1.00000
      4      -0.6084      1.00000
      5       0.4138      1.00000
      6       1.3460      1.00000
      7       2.9307     -0.03343
      8       3.7652     -0.00000
      9       4.4602     -0.00000
     10       5.4379     -0.00000
     11       6.2178     -0.00000
     12       7.6430     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5530      1.00000
      2      -4.1411      1.00000
      3      -2.1759      1.00000
      4      -0.6084      1.00000
      5       0.4138      1.00000
      6       1.3460      1.00000
      7       2.9307     -0.03343
      8       3.7652     -0.00000
      9       4.4602     -0.00000
     10       5.4379     -0.00000
     11       6.2178     -0.00000
     12       7.6431     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5530      1.00000
      2      -4.1411      1.00000
      3      -2.1759      1.00000
      4      -0.6084      1.00000
      5       0.4138      1.00000
      6       1.3460      1.00000
      7       2.9307     -0.03343
      8       3.7652     -0.00000
      9       4.4602     -0.00000
     10       5.4379     -0.00000
     11       6.2178     -0.00000
     12       7.6430     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2711      1.00000
      2      -3.2291      1.00000
      3      -1.8936      1.00000
      4      -1.8513      1.00000
      5      -0.2249      1.00000
      6       0.6605      1.00000
      7       2.9112     -0.02708
      8       3.1501     -0.00375
      9       4.3020     -0.00000
     10       5.6255     -0.00000
     11       5.9966     -0.00000
     12       6.4692     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2711      1.00000
      2      -3.2291      1.00000
      3      -1.8936      1.00000
      4      -1.8513      1.00000
      5      -0.2249      1.00000
      6       0.6605      1.00000
      7       2.9112     -0.02708
      8       3.1501     -0.00375
      9       4.3020     -0.00000
     10       5.6255     -0.00000
     11       5.9966     -0.00000
     12       6.4692     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2711      1.00000
      2      -3.2291      1.00000
      3      -1.8936      1.00000
      4      -1.8513      1.00000
      5      -0.2249      1.00000
      6       0.6605      1.00000
      7       2.9112     -0.02708
      8       3.1501     -0.00375
      9       4.3020     -0.00000
     10       5.6255     -0.00000
     11       5.9966     -0.00000
     12       6.4692     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7628      1.00000
      2      -4.3503      1.00000
      3      -2.3742      1.00000
      4       0.3499      1.00000
      5       1.5522      1.00000
      6       1.8456      1.00000
      7       3.0059     -0.02796
      8       3.2942     -0.00013
      9       4.0383     -0.00000
     10       4.7947     -0.00000
     11       5.6273     -0.00000
     12       7.3409     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7628      1.00000
      2      -4.3503      1.00000
      3      -2.3742      1.00000
      4       0.3499      1.00000
      5       1.5522      1.00000
      6       1.8456      1.00000
      7       3.0059     -0.02796
      8       3.2942     -0.00013
      9       4.0383     -0.00000
     10       4.7947     -0.00000
     11       5.6273     -0.00000
     12       7.3409     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7628      1.00000
      2      -4.3503      1.00000
      3      -2.3742      1.00000
      4       0.3499      1.00000
      5       1.5522      1.00000
      6       1.8456      1.00000
      7       3.0059     -0.02796
      8       3.2942     -0.00013
      9       4.0383     -0.00000
     10       4.7947     -0.00000
     11       5.6273     -0.00000
     12       7.3409     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6679      1.00000
      2      -2.2656      1.00000
      3      -1.1773      1.00000
      4      -0.4607      1.00000
      5       0.3026      1.00000
      6       1.2151      1.00000
      7       2.1268      1.00016
      8       2.2933      1.00636
      9       3.5543     -0.00000
     10       4.8108     -0.00000
     11       5.5052     -0.00000
     12       5.7764     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6679      1.00000
      2      -2.2656      1.00000
      3      -1.1773      1.00000
      4      -0.4607      1.00000
      5       0.3026      1.00000
      6       1.2151      1.00000
      7       2.1268      1.00016
      8       2.2933      1.00636
      9       3.5543     -0.00000
     10       4.8108     -0.00000
     11       5.5052     -0.00000
     12       5.7764     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6679      1.00000
      2      -2.2656      1.00000
      3      -1.1773      1.00000
      4      -0.4607      1.00000
      5       0.3026      1.00000
      6       1.2151      1.00000
      7       2.1268      1.00016
      8       2.2933      1.00636
      9       3.5543     -0.00000
     10       4.8108     -0.00000
     11       5.5052     -0.00000
     12       5.7764     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6679      1.00000
      2      -2.2656      1.00000
      3      -1.1773      1.00000
      4      -0.4607      1.00000
      5       0.3026      1.00000
      6       1.2151      1.00000
      7       2.1268      1.00016
      8       2.2933      1.00636
      9       3.5543     -0.00000
     10       4.8108     -0.00000
     11       5.5052     -0.00000
     12       5.7764     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6679      1.00000
      2      -2.2656      1.00000
      3      -1.1773      1.00000
      4      -0.4607      1.00000
      5       0.3026      1.00000
      6       1.2151      1.00000
      7       2.1268      1.00016
      8       2.2933      1.00636
      9       3.5543     -0.00000
     10       4.8108     -0.00000
     11       5.5052     -0.00000
     12       5.7764     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6679      1.00000
      2      -2.2656      1.00000
      3      -1.1773      1.00000
      4      -0.4607      1.00000
      5       0.3026      1.00000
      6       1.2151      1.00000
      7       2.1268      1.00016
      8       2.2933      1.00636
      9       3.5543     -0.00000
     10       4.8108     -0.00000
     11       5.5052     -0.00000
     12       5.7764     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4314      1.00000
      2      -1.3544      1.00000
      3      -1.3532      1.00000
      4      -0.0738      1.00000
      5      -0.0699      1.00000
      6      -0.0297      1.00000
      7       1.6557      1.00000
      8       1.6668      1.00000
      9       3.1423     -0.00435
     10       4.9325     -0.00000
     11       5.3166     -0.00000
     12       5.3240     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.085  13.803   0.000  -0.002  -0.000   0.000  -0.007  -0.000
 13.803  23.558   0.000  -0.004  -0.000   0.000  -0.011  -0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.011  -0.000   5.471  -0.000  -0.000  15.782  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.085  13.803  -0.000  -0.002   0.000  -0.000  -0.007   0.000
 13.803  23.558  -0.000  -0.004   0.000  -0.000  -0.011   0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000  -0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.011  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
116.095 -62.007   0.000  -0.189   0.000  -0.000  -0.007  -0.000
-62.007  33.119  -0.000   0.092  -0.000   0.000   0.005   0.000
  0.000  -0.000   2.110   0.000  -0.000  -0.327  -0.000   0.000
 -0.189   0.092   0.000   1.661  -0.000  -0.000  -0.255  -0.000
  0.000  -0.000  -0.000  -0.000   2.110   0.000   0.000  -0.327
 -0.000   0.000  -0.327  -0.000   0.000   0.051   0.000  -0.000
 -0.007   0.005  -0.000  -0.255   0.000   0.000   0.039   0.000
 -0.000   0.000   0.000  -0.000  -0.327  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0014: real time      0.0015
    FORHF :  cpu time    265.2036: real time    267.1208
    FORNL :  cpu time      0.3719: real time      0.3769
    FORCOR:  cpu time      1.8814: real time      1.8926
    OFIELD:  cpu time      0.0005: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.184E-06 0.776E-06 0.157E+03   0.413E-13 0.299E-13 -.156E+03   0.565E-07 -.951E-06 -.110E+01
   0.397E-07 0.110E-05 0.536E+02   -.148E-12 -.851E-13 -.534E+02   0.254E-07 -.123E-05 -.195E+00
   -.255E-06 0.339E-06 -.535E+02   0.159E-12 0.890E-13 0.533E+02   0.394E-06 -.509E-06 0.173E+00
   -.211E-06 0.753E-06 -.157E+03   -.514E-13 -.290E-13 0.156E+03   0.239E-06 -.787E-06 0.112E+01
 -----------------------------------------------------------------------------------------------
   -.997E-06 0.294E-05 -.252E-02   0.721E-15 0.484E-14 -.284E-13   0.715E-06 -.348E-05 0.693E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000      0.029596
      1.42873      0.82488      2.34626        -0.000000     -0.000000      0.008313
      2.85746      1.64976      4.62215         0.000000     -0.000000     -0.019955
      0.00000      0.00000      6.96433         0.000000      0.000000     -0.017955
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000001     -0.001886


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.94512188 eV

  energy  without entropy=      -10.94145155  energy(sigma->0) =      -10.94389844
 
 d Force =-0.1389722E-04[-0.133E-04,-0.145E-04]  d Energy =-0.1540924E-04 0.151E-05
 d Force = 0.4711766E-01[ 0.471E-01, 0.471E-01]  d Ewald  = 0.4711766E-01 0.233E-11


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.8668: real time      1.8780


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.381E-04   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.0767
 eigenvalue spectrum of G is  0.1829  1.9704


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0054: real time      0.0584
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0487: real time      0.0489
    POTLOK:  cpu time      1.8678: real time      1.8800
    EDDIAG:  cpu time    322.2161: real time    324.8939
    CHARGE:  cpu time      0.2014: real time      0.2031
 writing wavefunctions
     LOOP+:  cpu time   3826.4237: real time   3858.0744


--------------------------------------- Iteration     29(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6442: real time      0.6500
    SETDIJ:  cpu time      1.2252: real time      1.2305
    TRIAL :  cpu time    320.9715: real time    323.5965
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2022: real time      0.2041
    --------------------------------------------
      LOOP:  cpu time    323.0533: real time    325.6920

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1174094E-03  (-0.2903400E-04)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0008886 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       285.94759999
  -Hartree energ DENC   =      -517.43375118
  -exchange      EXHF   =        26.55658035
  -V(xc)+E(xc)   XCENC  =       -66.87018984
  PAW double counting   =     81256.58390281   -81175.82147625
  entropy T*S    EENTRO =        -0.00366978
  eigenvalues    EBANDS =       -34.81343597
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94500704 eV

  energy without entropy =      -10.94133726  energy(sigma->0) =      -10.94378378
  exchange ACFDT corr.  =        -0.00478264  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6439: real time      0.6496
    SETDIJ:  cpu time      1.2249: real time      1.2302
    TRIAL :  cpu time    321.4310: real time    324.0637
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2028: real time      0.2047
    --------------------------------------------
      LOOP:  cpu time    323.5064: real time    326.1520

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2498437E-04  (-0.2843955E-04)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0008897 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       285.94759999
  -Hartree energ DENC   =      -517.42134993
  -exchange      EXHF   =        26.55650489
  -V(xc)+E(xc)   XCENC  =       -66.87020899
  PAW double counting   =     81255.62307837   -81174.86063837
  entropy T*S    EENTRO =        -0.00366917
  eigenvalues    EBANDS =       -34.82578136
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94503203 eV

  energy without entropy =      -10.94136286  energy(sigma->0) =      -10.94380897
  exchange ACFDT corr.  =        -0.00478189  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6490
    SETDIJ:  cpu time      1.2331: real time      1.2384
    TRIAL :  cpu time    321.1786: real time    323.8223
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2020: real time      0.2038
    --------------------------------------------
      LOOP:  cpu time    323.2607: real time    325.9170

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2310547E-04  (-0.1799349E-04)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0008908 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       285.94759999
  -Hartree energ DENC   =      -517.41547628
  -exchange      EXHF   =        26.55645168
  -V(xc)+E(xc)   XCENC  =       -66.87022047
  PAW double counting   =     81254.48684924   -81173.72441796
  entropy T*S    EENTRO =        -0.00366852
  eigenvalues    EBANDS =       -34.83160531
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94505513 eV

  energy without entropy =      -10.94138661  energy(sigma->0) =      -10.94383229
  exchange ACFDT corr.  =        -0.00478135  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6442: real time      0.6495
    SETDIJ:  cpu time      1.2332: real time      1.2385
    TRIAL :  cpu time    321.8118: real time    324.4529
    CORREC:  cpu time      0.0031: real time      0.0032
    CHARGE:  cpu time      0.2023: real time      0.2041
    --------------------------------------------
      LOOP:  cpu time    323.8952: real time    326.5486

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1399376E-04  (-0.9231807E-05)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0008915 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       285.94759999
  -Hartree energ DENC   =      -517.42001023
  -exchange      EXHF   =        26.55644580
  -V(xc)+E(xc)   XCENC  =       -66.87021745
  PAW double counting   =     81253.67442920   -81172.91200986
  entropy T*S    EENTRO =        -0.00366814
  eigenvalues    EBANDS =       -34.82707122
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94506913 eV

  energy without entropy =      -10.94140098  energy(sigma->0) =      -10.94384641
  exchange ACFDT corr.  =        -0.00478144  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6490
    SETDIJ:  cpu time      1.2334: real time      1.2387
    TRIAL :  cpu time    321.5427: real time    324.1743
    CORREC:  cpu time      0.0032: real time      0.0032
    EDDIAG:  cpu time    322.0332: real time    324.7200
    CHARGE:  cpu time      0.2015: real time      0.2032
    --------------------------------------------
      LOOP:  cpu time    645.6580: real time    650.9892

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7046692E-05  (-0.4511522E-05)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0008916 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       285.94759999
  -Hartree energ DENC   =      -517.42667555
  -exchange      EXHF   =        26.55643723
  -V(xc)+E(xc)   XCENC  =       -66.87021269
  PAW double counting   =     81253.44612682   -81172.68371134
  entropy T*S    EENTRO =        -0.00366815
  eigenvalues    EBANDS =       -34.82041912
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94507617 eV

  energy without entropy =      -10.94140803  energy(sigma->0) =      -10.94385346
  exchange ACFDT corr.  =        -0.00478196  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   1.0833


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4479       2 -70.3491       3 -70.3453       4 -70.4445
 
 
 
 E-fermi :   2.7072     XC(G=0):  -4.7710     alpha+bet : -8.1680

 Fermi energy:         2.7072145016

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3958      1.00000
      2     -10.0105      1.00000
      3      -8.0348      1.00000
      4      -5.1586      1.00000
      5      -1.8884      1.00000
      6       2.1599      1.00038
      7       4.5279     -0.00000
      8       6.5292     -0.00000
      9       6.7304     -0.00000
     10      10.8465      0.00000
     11      10.8807      0.00000
     12      15.4964      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1878      1.00000
      2      -9.8016      1.00000
      3      -7.8247      1.00000
      4      -4.9443      1.00000
      5      -1.6788      1.00000
      6       2.3646      1.01804
      7       4.7051     -0.00000
      8       6.7019     -0.00000
      9       6.8991     -0.00000
     10      10.9796      0.00000
     11      11.0097      0.00000
     12      12.5927      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1878      1.00000
      2      -9.8016      1.00000
      3      -7.8247      1.00000
      4      -4.9443      1.00000
      5      -1.6788      1.00000
      6       2.3646      1.01804
      7       4.7051     -0.00000
      8       6.7019     -0.00000
      9       6.8991     -0.00000
     10      10.9796      0.00000
     11      11.0097      0.00000
     12      12.5927      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1878      1.00000
      2      -9.8016      1.00000
      3      -7.8247      1.00000
      4      -4.9443      1.00000
      5      -1.6788      1.00000
      6       2.3646      1.01804
      7       4.7051     -0.00000
      8       6.7019     -0.00000
      9       6.8991     -0.00000
     10      10.9796      0.00000
     11      11.0097      0.00000
     12      12.5927      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5636      1.00000
      2      -9.1747      1.00000
      3      -7.1943      1.00000
      4      -4.3026      1.00000
      5      -1.0527      1.00000
      6       2.9542     -0.03544
      7       5.2251     -0.00000
      8       7.1880     -0.00000
      9       7.3688     -0.00000
     10       9.0831      0.00000
     11      10.0697      0.00000
     12      11.4375      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5636      1.00000
      2      -9.1747      1.00000
      3      -7.1943      1.00000
      4      -4.3026      1.00000
      5      -1.0527      1.00000
      6       2.9542     -0.03544
      7       5.2251     -0.00000
      8       7.1880     -0.00000
      9       7.3688     -0.00000
     10       9.0831      0.00000
     11      10.0697      0.00000
     12      11.4374      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5636      1.00000
      2      -9.1747      1.00000
      3      -7.1943      1.00000
      4      -4.3026      1.00000
      5      -1.0527      1.00000
      6       2.9542     -0.03544
      7       5.2251     -0.00000
      8       7.1880     -0.00000
      9       7.3688     -0.00000
     10       9.0831      0.00000
     11      10.0697      0.00000
     12      11.4374      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5224      1.00000
      2      -8.1286      1.00000
      3      -6.1428      1.00000
      4      -3.2382      1.00000
      5      -0.0221      1.00000
      6       3.8003     -0.00000
      7       5.3758     -0.00000
      8       6.2472     -0.00000
      9       6.7441     -0.00000
     10       8.0984     -0.00000
     11       8.2417      0.00000
     12       8.6243      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5224      1.00000
      2      -8.1286      1.00000
      3      -6.1428      1.00000
      4      -3.2382      1.00000
      5      -0.0221      1.00000
      6       3.8003     -0.00000
      7       5.3758     -0.00000
      8       6.2472     -0.00000
      9       6.7441     -0.00000
     10       8.0984     -0.00000
     11       8.2417      0.00000
     12       8.6243      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5224      1.00000
      2      -8.1286      1.00000
      3      -6.1428      1.00000
      4      -3.2382      1.00000
      5      -0.0221      1.00000
      6       3.8003     -0.00000
      7       5.3758     -0.00000
      8       6.2472     -0.00000
      9       6.7441     -0.00000
     10       8.0984     -0.00000
     11       8.2417      0.00000
     12       8.6243      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0624      1.00000
      2      -6.6612      1.00000
      3      -4.6705      1.00000
      4      -1.7737      1.00000
      5       1.2091      1.00000
      6       2.1668      1.00045
      7       3.4653     -0.00000
      8       5.2376     -0.00000
      9       5.4367     -0.00000
     10       7.3856     -0.00000
     11       7.9095     -0.00000
     12       9.2742      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0624      1.00000
      2      -6.6612      1.00000
      3      -4.6705      1.00000
      4      -1.7737      1.00000
      5       1.2091      1.00000
      6       2.1668      1.00045
      7       3.4653     -0.00000
      8       5.2376     -0.00000
      9       5.4367     -0.00000
     10       7.3856     -0.00000
     11       7.9095     -0.00000
     12       9.2786      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0624      1.00000
      2      -6.6612      1.00000
      3      -4.6705      1.00000
      4      -1.7737      1.00000
      5       1.2091      1.00000
      6       2.1668      1.00045
      7       3.4653     -0.00000
      8       5.2376     -0.00000
      9       5.4367     -0.00000
     10       7.3856     -0.00000
     11       7.9095     -0.00000
     12       9.3876      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1798      1.00000
      2      -4.7720      1.00000
      3      -2.7981      1.00000
      4      -1.2224      1.00000
      5      -0.1863      1.00000
      6       0.7487      1.00000
      7       2.3836      1.02221
      8       3.3958     -0.00001
      9       5.1218     -0.00000
     10       6.9422     -0.00000
     11       7.9004     -0.00000
     12       8.9840      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1798      1.00000
      2      -4.7720      1.00000
      3      -2.7981      1.00000
      4      -1.2224      1.00000
      5      -0.1863      1.00000
      6       0.7487      1.00000
      7       2.3836      1.02221
      8       3.3958     -0.00001
      9       5.1218     -0.00000
     10       6.9422     -0.00000
     11       7.9004     -0.00000
     12       8.9400      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1798      1.00000
      2      -4.7720      1.00000
      3      -2.7981      1.00000
      4      -1.2224      1.00000
      5      -0.1863      1.00000
      6       0.7487      1.00000
      7       2.3836      1.02221
      8       3.3958     -0.00001
      9       5.1218     -0.00000
     10       6.9422     -0.00000
     11       7.9004     -0.00000
     12       8.9362      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8943      1.00000
      2      -3.8576      1.00000
      3      -2.5267      1.00000
      4      -2.4658      1.00000
      5      -0.8236      1.00000
      6       0.0403      1.00000
      7       2.4216      1.03070
      8       2.7973      0.15830
      9       5.2766     -0.00000
     10       5.7287     -0.00000
     11       8.5452      0.00000
     12       9.0719      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8943      1.00000
      2      -3.8576      1.00000
      3      -2.5267      1.00000
      4      -2.4658      1.00000
      5      -0.8236      1.00000
      6       0.0403      1.00000
      7       2.4216      1.03070
      8       2.7973      0.15830
      9       5.2766     -0.00000
     10       5.7287     -0.00000
     11       8.5452      0.00000
     12       9.0725      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8943      1.00000
      2      -3.8576      1.00000
      3      -2.5267      1.00000
      4      -2.4658      1.00000
      5      -0.8236      1.00000
      6       0.0403      1.00000
      7       2.4216      1.03070
      8       2.7973      0.15830
      9       5.2766     -0.00000
     10       5.7287     -0.00000
     11       8.5452      0.00000
     12       9.0716      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7717      1.00000
      2      -9.3837      1.00000
      3      -7.4045      1.00000
      4      -4.5163      1.00000
      5      -1.2610      1.00000
      6       2.7620      0.27661
      7       5.0547     -0.00000
      8       7.0396     -0.00000
      9       7.2243     -0.00000
     10      10.7129      0.00000
     11      10.7883      0.00000
     12      11.4117      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7717      1.00000
      2      -9.3837      1.00000
      3      -7.4045      1.00000
      4      -4.5163      1.00000
      5      -1.2610      1.00000
      6       2.7620      0.27661
      7       5.0547     -0.00000
      8       7.0396     -0.00000
      9       7.2243     -0.00000
     10      10.7129      0.00000
     11      10.7883      0.00000
     12      11.4142      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7717      1.00000
      2      -9.3837      1.00000
      3      -7.4045      1.00000
      4      -4.5163      1.00000
      5      -1.2610      1.00000
      6       2.7620      0.27661
      7       5.0547     -0.00000
      8       7.0396     -0.00000
      9       7.2243     -0.00000
     10      10.7129      0.00000
     11      10.7883      0.00000
     12      11.4119      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9390      1.00000
      2      -8.5472      1.00000
      3      -6.5635      1.00000
      4      -3.6630      1.00000
      5      -0.4310      1.00000
      6       3.5068     -0.00000
      7       5.7082     -0.00000
      8       7.1418     -0.00000
      9       7.7389     -0.00000
     10       8.1598     -0.00000
     11       8.5432      0.00000
     12       9.5443      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9390      1.00000
      2      -8.5472      1.00000
      3      -6.5635      1.00000
      4      -3.6630      1.00000
      5      -0.4310      1.00000
      6       3.5068     -0.00000
      7       5.7082     -0.00000
      8       7.1418     -0.00000
      9       7.7389     -0.00000
     10       8.1598     -0.00000
     11       8.5432      0.00000
     12       9.5443      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9390      1.00000
      2      -8.5472      1.00000
      3      -6.5635      1.00000
      4      -3.6630      1.00000
      5      -0.4310      1.00000
      6       3.5068     -0.00000
      7       5.7082     -0.00000
      8       7.1418     -0.00000
      9       7.7389     -0.00000
     10       8.1598     -0.00000
     11       8.5432      0.00000
     12       9.5442      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9390      1.00000
      2      -8.5472      1.00000
      3      -6.5635      1.00000
      4      -3.6630      1.00000
      5      -0.4310      1.00000
      6       3.5068     -0.00000
      7       5.7082     -0.00000
      8       7.1418     -0.00000
      9       7.7389     -0.00000
     10       8.1598     -0.00000
     11       8.5432      0.00000
     12       9.5443      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9390      1.00000
      2      -8.5472      1.00000
      3      -6.5635      1.00000
      4      -3.6630      1.00000
      5      -0.4310      1.00000
      6       3.5068     -0.00000
      7       5.7082     -0.00000
      8       7.1418     -0.00000
      9       7.7389     -0.00000
     10       8.1598     -0.00000
     11       8.5432      0.00000
     12       9.5443      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9390      1.00000
      2      -8.5472      1.00000
      3      -6.5635      1.00000
      4      -3.6630      1.00000
      5      -0.4310      1.00000
      6       3.5068     -0.00000
      7       5.7082     -0.00000
      8       7.1418     -0.00000
      9       7.7389     -0.00000
     10       8.1598     -0.00000
     11       8.5432      0.00000
     12       9.5443      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6886      1.00000
      2      -7.2905      1.00000
      3      -5.3011      1.00000
      4      -2.3936      1.00000
      5       0.7760      1.00000
      6       3.6270     -0.00000
      7       4.7534     -0.00000
      8       5.3599     -0.00000
      9       6.7220     -0.00000
     10       7.0878     -0.00000
     11       8.1932      0.00000
     12       8.9162      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6886      1.00000
      2      -7.2905      1.00000
      3      -5.3011      1.00000
      4      -2.3936      1.00000
      5       0.7760      1.00000
      6       3.6270     -0.00000
      7       4.7534     -0.00000
      8       5.3599     -0.00000
      9       6.7220     -0.00000
     10       7.0878     -0.00000
     11       8.1932      0.00000
     12       8.9162      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6886      1.00000
      2      -7.2905      1.00000
      3      -5.3011      1.00000
      4      -2.3936      1.00000
      5       0.7760      1.00000
      6       3.6270     -0.00000
      7       4.7534     -0.00000
      8       5.3599     -0.00000
      9       6.7220     -0.00000
     10       7.0878     -0.00000
     11       8.1932      0.00000
     12       8.9162      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6886      1.00000
      2      -7.2905      1.00000
      3      -5.3011      1.00000
      4      -2.3936      1.00000
      5       0.7760      1.00000
      6       3.6270     -0.00000
      7       4.7534     -0.00000
      8       5.3599     -0.00000
      9       6.7220     -0.00000
     10       7.0878     -0.00000
     11       8.1932      0.00000
     12       8.9162      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6886      1.00000
      2      -7.2905      1.00000
      3      -5.3011      1.00000
      4      -2.3936      1.00000
      5       0.7760      1.00000
      6       3.6270     -0.00000
      7       4.7534     -0.00000
      8       5.3599     -0.00000
      9       6.7220     -0.00000
     10       7.0878     -0.00000
     11       8.1932      0.00000
     12       8.9162      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6886      1.00000
      2      -7.2905      1.00000
      3      -5.3011      1.00000
      4      -2.3936      1.00000
      5       0.7760      1.00000
      6       3.6270     -0.00000
      7       4.7534     -0.00000
      8       5.3599     -0.00000
      9       6.7220     -0.00000
     10       7.0878     -0.00000
     11       8.1932      0.00000
     12       8.9162      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0173      1.00000
      2      -5.6112      1.00000
      3      -3.6227      1.00000
      4      -0.8012      1.00000
      5       0.5035      1.00000
      6       1.9338      1.00000
      7       2.7122      0.47916
      8       3.9540     -0.00000
      9       6.0642     -0.00000
     10       6.6516     -0.00000
     11       7.6136     -0.00000
     12       8.3185      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0173      1.00000
      2      -5.6112      1.00000
      3      -3.6227      1.00000
      4      -0.8012      1.00000
      5       0.5035      1.00000
      6       1.9338      1.00000
      7       2.7122      0.47916
      8       3.9540     -0.00000
      9       6.0642     -0.00000
     10       6.6516     -0.00000
     11       7.6136     -0.00000
     12       8.3185      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0173      1.00000
      2      -5.6112      1.00000
      3      -3.6227      1.00000
      4      -0.8012      1.00000
      5       0.5035      1.00000
      6       1.9338      1.00000
      7       2.7122      0.47916
      8       3.9540     -0.00000
      9       6.0642     -0.00000
     10       6.6516     -0.00000
     11       7.6136     -0.00000
     12       8.3185      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0173      1.00000
      2      -5.6112      1.00000
      3      -3.6227      1.00000
      4      -0.8012      1.00000
      5       0.5035      1.00000
      6       1.9338      1.00000
      7       2.7122      0.47916
      8       3.9540     -0.00000
      9       6.0642     -0.00000
     10       6.6516     -0.00000
     11       7.6136     -0.00000
     12       8.3185      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0173      1.00000
      2      -5.6112      1.00000
      3      -3.6227      1.00000
      4      -0.8012      1.00000
      5       0.5035      1.00000
      6       1.9338      1.00000
      7       2.7122      0.47916
      8       3.9540     -0.00000
      9       6.0642     -0.00000
     10       6.6516     -0.00000
     11       7.6136     -0.00000
     12       8.3185      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0173      1.00000
      2      -5.6112      1.00000
      3      -3.6227      1.00000
      4      -0.8012      1.00000
      5       0.5035      1.00000
      6       1.9338      1.00000
      7       2.7122      0.47916
      8       3.9540     -0.00000
      9       6.0642     -0.00000
     10       6.6516     -0.00000
     11       7.6136     -0.00000
     12       8.3185      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9226      1.00000
      2      -3.5175      1.00000
      3      -2.4204      1.00000
      4      -1.6657      1.00000
      5      -0.9175      1.00000
      6       0.9864      1.00000
      7       1.7452      1.00000
      8       3.9494     -0.00000
      9       4.5220     -0.00000
     10       6.7180     -0.00000
     11       7.1616     -0.00000
     12       8.0692     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9226      1.00000
      2      -3.5175      1.00000
      3      -2.4204      1.00000
      4      -1.6657      1.00000
      5      -0.9175      1.00000
      6       0.9864      1.00000
      7       1.7452      1.00000
      8       3.9494     -0.00000
      9       4.5220     -0.00000
     10       6.7180     -0.00000
     11       7.1616     -0.00000
     12       8.0692     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9226      1.00000
      2      -3.5175      1.00000
      3      -2.4204      1.00000
      4      -1.6657      1.00000
      5      -0.9175      1.00000
      6       0.9864      1.00000
      7       1.7452      1.00000
      8       3.9494     -0.00000
      9       4.5220     -0.00000
     10       6.7180     -0.00000
     11       7.1616     -0.00000
     12       8.0692     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9226      1.00000
      2      -3.5175      1.00000
      3      -2.4204      1.00000
      4      -1.6657      1.00000
      5      -0.9175      1.00000
      6       0.9864      1.00000
      7       1.7452      1.00000
      8       3.9494     -0.00000
      9       4.5220     -0.00000
     10       6.7180     -0.00000
     11       7.1616     -0.00000
     12       8.0692     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9226      1.00000
      2      -3.5175      1.00000
      3      -2.4204      1.00000
      4      -1.6657      1.00000
      5      -0.9175      1.00000
      6       0.9864      1.00000
      7       1.7452      1.00000
      8       3.9494     -0.00000
      9       4.5220     -0.00000
     10       6.7180     -0.00000
     11       7.1616     -0.00000
     12       8.0692     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9226      1.00000
      2      -3.5175      1.00000
      3      -2.4204      1.00000
      4      -1.6657      1.00000
      5      -0.9175      1.00000
      6       0.9864      1.00000
      7       1.7452      1.00000
      8       3.9494     -0.00000
      9       4.5220     -0.00000
     10       6.7180     -0.00000
     11       7.1616     -0.00000
     12       8.0692     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8972      1.00000
      2      -7.5001      1.00000
      3      -5.5115      1.00000
      4      -2.6029      1.00000
      5       0.5881      1.00000
      6       4.2794     -0.00000
      7       5.7086     -0.00000
      8       6.1650     -0.00000
      9       6.8399     -0.00000
     10       7.1886     -0.00000
     11       7.3230     -0.00000
     12       8.7114      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8972      1.00000
      2      -7.5001      1.00000
      3      -5.5115      1.00000
      4      -2.6029      1.00000
      5       0.5881      1.00000
      6       4.2794     -0.00000
      7       5.7086     -0.00000
      8       6.1650     -0.00000
      9       6.8399     -0.00000
     10       7.1886     -0.00000
     11       7.3230     -0.00000
     12       8.7114      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8972      1.00000
      2      -7.5001      1.00000
      3      -5.5115      1.00000
      4      -2.6029      1.00000
      5       0.5881      1.00000
      6       4.2794     -0.00000
      7       5.7086     -0.00000
      8       6.1650     -0.00000
      9       6.8399     -0.00000
     10       7.1886     -0.00000
     11       7.3230     -0.00000
     12       8.7114      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4358      1.00000
      2      -6.0311      1.00000
      3      -4.0400      1.00000
      4      -1.1520      1.00000
      5       1.7920      1.00000
      6       2.7545      0.30655
      7       4.0359     -0.00000
      8       4.7907     -0.00000
      9       5.6860     -0.00000
     10       5.9742     -0.00000
     11       6.6552     -0.00000
     12       7.7850     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4358      1.00000
      2      -6.0311      1.00000
      3      -4.0400      1.00000
      4      -1.1520      1.00000
      5       1.7920      1.00000
      6       2.7545      0.30655
      7       4.0359     -0.00000
      8       4.7907     -0.00000
      9       5.6860     -0.00000
     10       5.9742     -0.00000
     11       6.6552     -0.00000
     12       7.7850     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4358      1.00000
      2      -6.0311      1.00000
      3      -4.0400      1.00000
      4      -1.1520      1.00000
      5       1.7920      1.00000
      6       2.7545      0.30655
      7       4.0359     -0.00000
      8       4.7907     -0.00000
      9       5.6860     -0.00000
     10       5.9742     -0.00000
     11       6.6552     -0.00000
     12       7.7850     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4358      1.00000
      2      -6.0311      1.00000
      3      -4.0400      1.00000
      4      -1.1520      1.00000
      5       1.7920      1.00000
      6       2.7545      0.30655
      7       4.0359     -0.00000
      8       4.7907     -0.00000
      9       5.6860     -0.00000
     10       5.9742     -0.00000
     11       6.6552     -0.00000
     12       7.7850     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4358      1.00000
      2      -6.0311      1.00000
      3      -4.0400      1.00000
      4      -1.1520      1.00000
      5       1.7920      1.00000
      6       2.7545      0.30655
      7       4.0359     -0.00000
      8       4.7907     -0.00000
      9       5.6860     -0.00000
     10       5.9742     -0.00000
     11       6.6552     -0.00000
     12       7.7850     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4358      1.00000
      2      -6.0311      1.00000
      3      -4.0400      1.00000
      4      -1.1520      1.00000
      5       1.7920      1.00000
      6       2.7545      0.30655
      7       4.0359     -0.00000
      8       4.7907     -0.00000
      9       5.6860     -0.00000
     10       5.9742     -0.00000
     11       6.6552     -0.00000
     12       7.7850     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5517      1.00000
      2      -4.1418      1.00000
      3      -2.1750      1.00000
      4      -0.6070      1.00000
      5       0.4133      1.00000
      6       1.3457      1.00000
      7       2.9314     -0.03354
      8       3.7658     -0.00000
      9       4.4611     -0.00000
     10       5.4376     -0.00000
     11       6.2174     -0.00000
     12       7.6432     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5517      1.00000
      2      -4.1418      1.00000
      3      -2.1750      1.00000
      4      -0.6070      1.00000
      5       0.4133      1.00000
      6       1.3457      1.00000
      7       2.9314     -0.03354
      8       3.7658     -0.00000
      9       4.4611     -0.00000
     10       5.4376     -0.00000
     11       6.2174     -0.00000
     12       7.6432     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5517      1.00000
      2      -4.1418      1.00000
      3      -2.1750      1.00000
      4      -0.6070      1.00000
      5       0.4133      1.00000
      6       1.3457      1.00000
      7       2.9314     -0.03354
      8       3.7658     -0.00000
      9       4.4611     -0.00000
     10       5.4376     -0.00000
     11       6.2174     -0.00000
     12       7.6430     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5517      1.00000
      2      -4.1418      1.00000
      3      -2.1750      1.00000
      4      -0.6070      1.00000
      5       0.4133      1.00000
      6       1.3457      1.00000
      7       2.9314     -0.03354
      8       3.7658     -0.00000
      9       4.4611     -0.00000
     10       5.4376     -0.00000
     11       6.2174     -0.00000
     12       7.6430     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5517      1.00000
      2      -4.1418      1.00000
      3      -2.1750      1.00000
      4      -0.6070      1.00000
      5       0.4133      1.00000
      6       1.3457      1.00000
      7       2.9314     -0.03354
      8       3.7658     -0.00000
      9       4.4611     -0.00000
     10       5.4376     -0.00000
     11       6.2174     -0.00000
     12       7.6431     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5517      1.00000
      2      -4.1418      1.00000
      3      -2.1750      1.00000
      4      -0.6070      1.00000
      5       0.4133      1.00000
      6       1.3457      1.00000
      7       2.9314     -0.03354
      8       3.7658     -0.00000
      9       4.4611     -0.00000
     10       5.4376     -0.00000
     11       6.2174     -0.00000
     12       7.6430     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2699      1.00000
      2      -3.2275      1.00000
      3      -1.8944      1.00000
      4      -1.8518      1.00000
      5      -0.2241      1.00000
      6       0.6615      1.00000
      7       2.9108     -0.02686
      8       3.1505     -0.00374
      9       4.3026     -0.00000
     10       5.6252     -0.00000
     11       5.9967     -0.00000
     12       6.4688     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2699      1.00000
      2      -3.2275      1.00000
      3      -1.8944      1.00000
      4      -1.8518      1.00000
      5      -0.2241      1.00000
      6       0.6615      1.00000
      7       2.9108     -0.02685
      8       3.1505     -0.00374
      9       4.3026     -0.00000
     10       5.6252     -0.00000
     11       5.9967     -0.00000
     12       6.4688     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2699      1.00000
      2      -3.2275      1.00000
      3      -1.8944      1.00000
      4      -1.8518      1.00000
      5      -0.2241      1.00000
      6       0.6615      1.00000
      7       2.9108     -0.02686
      8       3.1505     -0.00374
      9       4.3026     -0.00000
     10       5.6252     -0.00000
     11       5.9967     -0.00000
     12       6.4688     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7615      1.00000
      2      -4.3509      1.00000
      3      -2.3733      1.00000
      4       0.3498      1.00000
      5       1.5534      1.00000
      6       1.8470      1.00000
      7       3.0055     -0.02814
      8       3.2937     -0.00014
      9       4.0381     -0.00000
     10       4.7955     -0.00000
     11       5.6283     -0.00000
     12       7.3402     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7615      1.00000
      2      -4.3509      1.00000
      3      -2.3733      1.00000
      4       0.3498      1.00000
      5       1.5534      1.00000
      6       1.8470      1.00000
      7       3.0055     -0.02814
      8       3.2937     -0.00014
      9       4.0381     -0.00000
     10       4.7955     -0.00000
     11       5.6283     -0.00000
     12       7.3402     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7615      1.00000
      2      -4.3509      1.00000
      3      -2.3733      1.00000
      4       0.3498      1.00000
      5       1.5534      1.00000
      6       1.8470      1.00000
      7       3.0055     -0.02814
      8       3.2937     -0.00014
      9       4.0381     -0.00000
     10       4.7955     -0.00000
     11       5.6283     -0.00000
     12       7.3402     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6665      1.00000
      2      -2.2662      1.00000
      3      -1.1758      1.00000
      4      -0.4600      1.00000
      5       0.3022      1.00000
      6       1.2165      1.00000
      7       2.1276      1.00016
      8       2.2929      1.00627
      9       3.5541     -0.00000
     10       4.8115     -0.00000
     11       5.5051     -0.00000
     12       5.7764     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6665      1.00000
      2      -2.2662      1.00000
      3      -1.1758      1.00000
      4      -0.4600      1.00000
      5       0.3022      1.00000
      6       1.2165      1.00000
      7       2.1276      1.00016
      8       2.2929      1.00627
      9       3.5541     -0.00000
     10       4.8115     -0.00000
     11       5.5051     -0.00000
     12       5.7764     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6665      1.00000
      2      -2.2662      1.00000
      3      -1.1758      1.00000
      4      -0.4600      1.00000
      5       0.3022      1.00000
      6       1.2165      1.00000
      7       2.1276      1.00016
      8       2.2929      1.00627
      9       3.5541     -0.00000
     10       4.8115     -0.00000
     11       5.5051     -0.00000
     12       5.7764     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6665      1.00000
      2      -2.2662      1.00000
      3      -1.1758      1.00000
      4      -0.4600      1.00000
      5       0.3022      1.00000
      6       1.2165      1.00000
      7       2.1276      1.00016
      8       2.2929      1.00627
      9       3.5541     -0.00000
     10       4.8115     -0.00000
     11       5.5051     -0.00000
     12       5.7764     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6665      1.00000
      2      -2.2662      1.00000
      3      -1.1758      1.00000
      4      -0.4600      1.00000
      5       0.3022      1.00000
      6       1.2165      1.00000
      7       2.1276      1.00016
      8       2.2929      1.00627
      9       3.5541     -0.00000
     10       4.8115     -0.00000
     11       5.5051     -0.00000
     12       5.7764     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6665      1.00000
      2      -2.2662      1.00000
      3      -1.1758      1.00000
      4      -0.4600      1.00000
      5       0.3022      1.00000
      6       1.2165      1.00000
      7       2.1276      1.00016
      8       2.2929      1.00627
      9       3.5541     -0.00000
     10       4.8115     -0.00000
     11       5.5051     -0.00000
     12       5.7764     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4304      1.00000
      2      -1.3523      1.00000
      3      -1.3520      1.00000
      4      -0.0755      1.00000
      5      -0.0690      1.00000
      6      -0.0306      1.00000
      7       1.6615      1.00000
      8       1.6627      1.00000
      9       3.1434     -0.00428
     10       4.9322     -0.00000
     11       5.3174     -0.00000
     12       5.3225     -0.00000
 Fermi energy:         2.7072145016

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3958      1.00000
      2     -10.0105      1.00000
      3      -8.0348      1.00000
      4      -5.1586      1.00000
      5      -1.8884      1.00000
      6       2.1599      1.00038
      7       4.5279     -0.00000
      8       6.5292     -0.00000
      9       6.7304     -0.00000
     10      10.8465      0.00000
     11      10.8807      0.00000
     12      15.4949      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1878      1.00000
      2      -9.8016      1.00000
      3      -7.8247      1.00000
      4      -4.9443      1.00000
      5      -1.6788      1.00000
      6       2.3646      1.01804
      7       4.7051     -0.00000
      8       6.7019     -0.00000
      9       6.8991     -0.00000
     10      10.9796      0.00000
     11      11.0097      0.00000
     12      12.5927      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1878      1.00000
      2      -9.8016      1.00000
      3      -7.8247      1.00000
      4      -4.9443      1.00000
      5      -1.6788      1.00000
      6       2.3646      1.01804
      7       4.7051     -0.00000
      8       6.7019     -0.00000
      9       6.8991     -0.00000
     10      10.9796      0.00000
     11      11.0097      0.00000
     12      12.5927      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1878      1.00000
      2      -9.8016      1.00000
      3      -7.8247      1.00000
      4      -4.9443      1.00000
      5      -1.6788      1.00000
      6       2.3646      1.01804
      7       4.7051     -0.00000
      8       6.7019     -0.00000
      9       6.8991     -0.00000
     10      10.9796      0.00000
     11      11.0097      0.00000
     12      12.5927      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5636      1.00000
      2      -9.1747      1.00000
      3      -7.1943      1.00000
      4      -4.3026      1.00000
      5      -1.0527      1.00000
      6       2.9542     -0.03544
      7       5.2251     -0.00000
      8       7.1880     -0.00000
      9       7.3688     -0.00000
     10       9.0831      0.00000
     11      10.0697      0.00000
     12      11.4374      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5636      1.00000
      2      -9.1747      1.00000
      3      -7.1943      1.00000
      4      -4.3026      1.00000
      5      -1.0527      1.00000
      6       2.9542     -0.03544
      7       5.2251     -0.00000
      8       7.1880     -0.00000
      9       7.3688     -0.00000
     10       9.0831      0.00000
     11      10.0697      0.00000
     12      11.4374      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5636      1.00000
      2      -9.1747      1.00000
      3      -7.1943      1.00000
      4      -4.3026      1.00000
      5      -1.0527      1.00000
      6       2.9542     -0.03544
      7       5.2251     -0.00000
      8       7.1880     -0.00000
      9       7.3688     -0.00000
     10       9.0831      0.00000
     11      10.0697      0.00000
     12      11.4374      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5224      1.00000
      2      -8.1286      1.00000
      3      -6.1428      1.00000
      4      -3.2382      1.00000
      5      -0.0221      1.00000
      6       3.8003     -0.00000
      7       5.3758     -0.00000
      8       6.2472     -0.00000
      9       6.7441     -0.00000
     10       8.0984     -0.00000
     11       8.2417      0.00000
     12       8.6243      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5224      1.00000
      2      -8.1286      1.00000
      3      -6.1428      1.00000
      4      -3.2382      1.00000
      5      -0.0221      1.00000
      6       3.8003     -0.00000
      7       5.3758     -0.00000
      8       6.2472     -0.00000
      9       6.7441     -0.00000
     10       8.0984     -0.00000
     11       8.2417      0.00000
     12       8.6243      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5224      1.00000
      2      -8.1286      1.00000
      3      -6.1428      1.00000
      4      -3.2382      1.00000
      5      -0.0221      1.00000
      6       3.8003     -0.00000
      7       5.3758     -0.00000
      8       6.2472     -0.00000
      9       6.7441     -0.00000
     10       8.0984     -0.00000
     11       8.2417      0.00000
     12       8.6243      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0624      1.00000
      2      -6.6612      1.00000
      3      -4.6705      1.00000
      4      -1.7737      1.00000
      5       1.2091      1.00000
      6       2.1668      1.00045
      7       3.4653     -0.00000
      8       5.2376     -0.00000
      9       5.4367     -0.00000
     10       7.3856     -0.00000
     11       7.9095     -0.00000
     12       9.2715      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0624      1.00000
      2      -6.6612      1.00000
      3      -4.6705      1.00000
      4      -1.7737      1.00000
      5       1.2091      1.00000
      6       2.1668      1.00045
      7       3.4653     -0.00000
      8       5.2376     -0.00000
      9       5.4367     -0.00000
     10       7.3856     -0.00000
     11       7.9095     -0.00000
     12       9.2727      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0624      1.00000
      2      -6.6612      1.00000
      3      -4.6705      1.00000
      4      -1.7737      1.00000
      5       1.2091      1.00000
      6       2.1668      1.00045
      7       3.4653     -0.00000
      8       5.2376     -0.00000
      9       5.4367     -0.00000
     10       7.3856     -0.00000
     11       7.9095     -0.00000
     12       9.2726      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1798      1.00000
      2      -4.7720      1.00000
      3      -2.7981      1.00000
      4      -1.2224      1.00000
      5      -0.1863      1.00000
      6       0.7487      1.00000
      7       2.3836      1.02221
      8       3.3958     -0.00001
      9       5.1218     -0.00000
     10       6.9422     -0.00000
     11       7.9004     -0.00000
     12       8.9422      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1798      1.00000
      2      -4.7720      1.00000
      3      -2.7981      1.00000
      4      -1.2224      1.00000
      5      -0.1863      1.00000
      6       0.7487      1.00000
      7       2.3836      1.02221
      8       3.3958     -0.00001
      9       5.1218     -0.00000
     10       6.9422     -0.00000
     11       7.9004     -0.00000
     12       8.9356      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1798      1.00000
      2      -4.7720      1.00000
      3      -2.7981      1.00000
      4      -1.2224      1.00000
      5      -0.1863      1.00000
      6       0.7487      1.00000
      7       2.3836      1.02221
      8       3.3958     -0.00001
      9       5.1218     -0.00000
     10       6.9422     -0.00000
     11       7.9004     -0.00000
     12       8.9364      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8943      1.00000
      2      -3.8576      1.00000
      3      -2.5267      1.00000
      4      -2.4658      1.00000
      5      -0.8236      1.00000
      6       0.0403      1.00000
      7       2.4216      1.03070
      8       2.7973      0.15830
      9       5.2766     -0.00000
     10       5.7287     -0.00000
     11       8.5452      0.00000
     12       9.0716      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8943      1.00000
      2      -3.8576      1.00000
      3      -2.5267      1.00000
      4      -2.4658      1.00000
      5      -0.8236      1.00000
      6       0.0403      1.00000
      7       2.4216      1.03070
      8       2.7973      0.15830
      9       5.2766     -0.00000
     10       5.7287     -0.00000
     11       8.5452      0.00000
     12       9.0716      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8943      1.00000
      2      -3.8576      1.00000
      3      -2.5267      1.00000
      4      -2.4658      1.00000
      5      -0.8236      1.00000
      6       0.0403      1.00000
      7       2.4216      1.03070
      8       2.7973      0.15830
      9       5.2766     -0.00000
     10       5.7287     -0.00000
     11       8.5452      0.00000
     12       9.0716      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7717      1.00000
      2      -9.3837      1.00000
      3      -7.4045      1.00000
      4      -4.5163      1.00000
      5      -1.2610      1.00000
      6       2.7620      0.27661
      7       5.0547     -0.00000
      8       7.0396     -0.00000
      9       7.2243     -0.00000
     10      10.7129      0.00000
     11      10.7883      0.00000
     12      11.4122      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7717      1.00000
      2      -9.3837      1.00000
      3      -7.4045      1.00000
      4      -4.5163      1.00000
      5      -1.2610      1.00000
      6       2.7620      0.27661
      7       5.0547     -0.00000
      8       7.0396     -0.00000
      9       7.2243     -0.00000
     10      10.7129      0.00000
     11      10.7883      0.00000
     12      11.4121      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7717      1.00000
      2      -9.3837      1.00000
      3      -7.4045      1.00000
      4      -4.5163      1.00000
      5      -1.2610      1.00000
      6       2.7620      0.27661
      7       5.0547     -0.00000
      8       7.0396     -0.00000
      9       7.2243     -0.00000
     10      10.7129      0.00000
     11      10.7883      0.00000
     12      11.4144      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9390      1.00000
      2      -8.5472      1.00000
      3      -6.5635      1.00000
      4      -3.6630      1.00000
      5      -0.4310      1.00000
      6       3.5068     -0.00000
      7       5.7082     -0.00000
      8       7.1418     -0.00000
      9       7.7389     -0.00000
     10       8.1598     -0.00000
     11       8.5432      0.00000
     12       9.5442      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9390      1.00000
      2      -8.5472      1.00000
      3      -6.5635      1.00000
      4      -3.6630      1.00000
      5      -0.4310      1.00000
      6       3.5068     -0.00000
      7       5.7082     -0.00000
      8       7.1418     -0.00000
      9       7.7389     -0.00000
     10       8.1598     -0.00000
     11       8.5432      0.00000
     12       9.5442      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9390      1.00000
      2      -8.5472      1.00000
      3      -6.5635      1.00000
      4      -3.6630      1.00000
      5      -0.4310      1.00000
      6       3.5068     -0.00000
      7       5.7082     -0.00000
      8       7.1418     -0.00000
      9       7.7389     -0.00000
     10       8.1598     -0.00000
     11       8.5432      0.00000
     12       9.5442      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9390      1.00000
      2      -8.5472      1.00000
      3      -6.5635      1.00000
      4      -3.6630      1.00000
      5      -0.4310      1.00000
      6       3.5068     -0.00000
      7       5.7082     -0.00000
      8       7.1418     -0.00000
      9       7.7389     -0.00000
     10       8.1598     -0.00000
     11       8.5432      0.00000
     12       9.5442      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9390      1.00000
      2      -8.5472      1.00000
      3      -6.5635      1.00000
      4      -3.6630      1.00000
      5      -0.4310      1.00000
      6       3.5068     -0.00000
      7       5.7082     -0.00000
      8       7.1418     -0.00000
      9       7.7389     -0.00000
     10       8.1598     -0.00000
     11       8.5432      0.00000
     12       9.5442      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9390      1.00000
      2      -8.5472      1.00000
      3      -6.5635      1.00000
      4      -3.6630      1.00000
      5      -0.4310      1.00000
      6       3.5068     -0.00000
      7       5.7082     -0.00000
      8       7.1418     -0.00000
      9       7.7389     -0.00000
     10       8.1598     -0.00000
     11       8.5432      0.00000
     12       9.5442      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6886      1.00000
      2      -7.2905      1.00000
      3      -5.3011      1.00000
      4      -2.3936      1.00000
      5       0.7760      1.00000
      6       3.6270     -0.00000
      7       4.7534     -0.00000
      8       5.3599     -0.00000
      9       6.7220     -0.00000
     10       7.0878     -0.00000
     11       8.1932      0.00000
     12       8.9147      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6886      1.00000
      2      -7.2905      1.00000
      3      -5.3011      1.00000
      4      -2.3936      1.00000
      5       0.7760      1.00000
      6       3.6270     -0.00000
      7       4.7534     -0.00000
      8       5.3599     -0.00000
      9       6.7220     -0.00000
     10       7.0878     -0.00000
     11       8.1932      0.00000
     12       8.9147      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6886      1.00000
      2      -7.2905      1.00000
      3      -5.3011      1.00000
      4      -2.3936      1.00000
      5       0.7760      1.00000
      6       3.6270     -0.00000
      7       4.7534     -0.00000
      8       5.3599     -0.00000
      9       6.7220     -0.00000
     10       7.0878     -0.00000
     11       8.1932      0.00000
     12       8.9147      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6886      1.00000
      2      -7.2905      1.00000
      3      -5.3011      1.00000
      4      -2.3936      1.00000
      5       0.7760      1.00000
      6       3.6270     -0.00000
      7       4.7534     -0.00000
      8       5.3599     -0.00000
      9       6.7220     -0.00000
     10       7.0878     -0.00000
     11       8.1932      0.00000
     12       8.9147      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6886      1.00000
      2      -7.2905      1.00000
      3      -5.3011      1.00000
      4      -2.3936      1.00000
      5       0.7760      1.00000
      6       3.6270     -0.00000
      7       4.7534     -0.00000
      8       5.3599     -0.00000
      9       6.7220     -0.00000
     10       7.0878     -0.00000
     11       8.1932      0.00000
     12       8.9147      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6886      1.00000
      2      -7.2905      1.00000
      3      -5.3011      1.00000
      4      -2.3936      1.00000
      5       0.7760      1.00000
      6       3.6270     -0.00000
      7       4.7534     -0.00000
      8       5.3599     -0.00000
      9       6.7220     -0.00000
     10       7.0878     -0.00000
     11       8.1932      0.00000
     12       8.9147      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0173      1.00000
      2      -5.6112      1.00000
      3      -3.6227      1.00000
      4      -0.8012      1.00000
      5       0.5035      1.00000
      6       1.9338      1.00000
      7       2.7122      0.47917
      8       3.9540     -0.00000
      9       6.0642     -0.00000
     10       6.6516     -0.00000
     11       7.6136     -0.00000
     12       8.3183      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0173      1.00000
      2      -5.6112      1.00000
      3      -3.6227      1.00000
      4      -0.8012      1.00000
      5       0.5035      1.00000
      6       1.9338      1.00000
      7       2.7122      0.47917
      8       3.9540     -0.00000
      9       6.0642     -0.00000
     10       6.6516     -0.00000
     11       7.6136     -0.00000
     12       8.3183      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0173      1.00000
      2      -5.6112      1.00000
      3      -3.6227      1.00000
      4      -0.8012      1.00000
      5       0.5035      1.00000
      6       1.9338      1.00000
      7       2.7122      0.47916
      8       3.9540     -0.00000
      9       6.0642     -0.00000
     10       6.6516     -0.00000
     11       7.6136     -0.00000
     12       8.3183      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0173      1.00000
      2      -5.6112      1.00000
      3      -3.6227      1.00000
      4      -0.8012      1.00000
      5       0.5035      1.00000
      6       1.9338      1.00000
      7       2.7122      0.47917
      8       3.9540     -0.00000
      9       6.0642     -0.00000
     10       6.6516     -0.00000
     11       7.6136     -0.00000
     12       8.3183      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0173      1.00000
      2      -5.6112      1.00000
      3      -3.6227      1.00000
      4      -0.8012      1.00000
      5       0.5035      1.00000
      6       1.9338      1.00000
      7       2.7122      0.47916
      8       3.9540     -0.00000
      9       6.0642     -0.00000
     10       6.6516     -0.00000
     11       7.6136     -0.00000
     12       8.3183      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0173      1.00000
      2      -5.6112      1.00000
      3      -3.6227      1.00000
      4      -0.8012      1.00000
      5       0.5035      1.00000
      6       1.9338      1.00000
      7       2.7122      0.47917
      8       3.9540     -0.00000
      9       6.0642     -0.00000
     10       6.6516     -0.00000
     11       7.6136     -0.00000
     12       8.3183      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9226      1.00000
      2      -3.5175      1.00000
      3      -2.4204      1.00000
      4      -1.6657      1.00000
      5      -0.9175      1.00000
      6       0.9864      1.00000
      7       1.7452      1.00000
      8       3.9494     -0.00000
      9       4.5220     -0.00000
     10       6.7180     -0.00000
     11       7.1616     -0.00000
     12       8.0692     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9226      1.00000
      2      -3.5175      1.00000
      3      -2.4204      1.00000
      4      -1.6657      1.00000
      5      -0.9175      1.00000
      6       0.9864      1.00000
      7       1.7452      1.00000
      8       3.9494     -0.00000
      9       4.5220     -0.00000
     10       6.7180     -0.00000
     11       7.1616     -0.00000
     12       8.0692     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9226      1.00000
      2      -3.5175      1.00000
      3      -2.4204      1.00000
      4      -1.6657      1.00000
      5      -0.9175      1.00000
      6       0.9864      1.00000
      7       1.7452      1.00000
      8       3.9494     -0.00000
      9       4.5220     -0.00000
     10       6.7180     -0.00000
     11       7.1616     -0.00000
     12       8.0692     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9226      1.00000
      2      -3.5175      1.00000
      3      -2.4204      1.00000
      4      -1.6657      1.00000
      5      -0.9175      1.00000
      6       0.9864      1.00000
      7       1.7452      1.00000
      8       3.9494     -0.00000
      9       4.5220     -0.00000
     10       6.7180     -0.00000
     11       7.1616     -0.00000
     12       8.0692     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9226      1.00000
      2      -3.5175      1.00000
      3      -2.4204      1.00000
      4      -1.6657      1.00000
      5      -0.9175      1.00000
      6       0.9864      1.00000
      7       1.7452      1.00000
      8       3.9494     -0.00000
      9       4.5220     -0.00000
     10       6.7180     -0.00000
     11       7.1616     -0.00000
     12       8.0692     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9226      1.00000
      2      -3.5175      1.00000
      3      -2.4204      1.00000
      4      -1.6657      1.00000
      5      -0.9175      1.00000
      6       0.9864      1.00000
      7       1.7452      1.00000
      8       3.9494     -0.00000
      9       4.5220     -0.00000
     10       6.7180     -0.00000
     11       7.1616     -0.00000
     12       8.0692     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8972      1.00000
      2      -7.5001      1.00000
      3      -5.5115      1.00000
      4      -2.6029      1.00000
      5       0.5881      1.00000
      6       4.2794     -0.00000
      7       5.7086     -0.00000
      8       6.1650     -0.00000
      9       6.8399     -0.00000
     10       7.1886     -0.00000
     11       7.3230     -0.00000
     12       8.7114      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.8972      1.00000
      2      -7.5001      1.00000
      3      -5.5115      1.00000
      4      -2.6029      1.00000
      5       0.5881      1.00000
      6       4.2794     -0.00000
      7       5.7086     -0.00000
      8       6.1650     -0.00000
      9       6.8399     -0.00000
     10       7.1886     -0.00000
     11       7.3230     -0.00000
     12       8.7114      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.8972      1.00000
      2      -7.5001      1.00000
      3      -5.5115      1.00000
      4      -2.6029      1.00000
      5       0.5881      1.00000
      6       4.2794     -0.00000
      7       5.7086     -0.00000
      8       6.1650     -0.00000
      9       6.8399     -0.00000
     10       7.1886     -0.00000
     11       7.3230     -0.00000
     12       8.7114      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4358      1.00000
      2      -6.0311      1.00000
      3      -4.0400      1.00000
      4      -1.1520      1.00000
      5       1.7920      1.00000
      6       2.7545      0.30655
      7       4.0359     -0.00000
      8       4.7907     -0.00000
      9       5.6860     -0.00000
     10       5.9742     -0.00000
     11       6.6552     -0.00000
     12       7.7850     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4358      1.00000
      2      -6.0311      1.00000
      3      -4.0400      1.00000
      4      -1.1520      1.00000
      5       1.7920      1.00000
      6       2.7545      0.30655
      7       4.0359     -0.00000
      8       4.7907     -0.00000
      9       5.6860     -0.00000
     10       5.9742     -0.00000
     11       6.6552     -0.00000
     12       7.7850     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4358      1.00000
      2      -6.0311      1.00000
      3      -4.0400      1.00000
      4      -1.1520      1.00000
      5       1.7920      1.00000
      6       2.7545      0.30655
      7       4.0359     -0.00000
      8       4.7907     -0.00000
      9       5.6860     -0.00000
     10       5.9742     -0.00000
     11       6.6552     -0.00000
     12       7.7850     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4358      1.00000
      2      -6.0311      1.00000
      3      -4.0400      1.00000
      4      -1.1520      1.00000
      5       1.7920      1.00000
      6       2.7545      0.30655
      7       4.0359     -0.00000
      8       4.7907     -0.00000
      9       5.6860     -0.00000
     10       5.9742     -0.00000
     11       6.6552     -0.00000
     12       7.7850     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4358      1.00000
      2      -6.0311      1.00000
      3      -4.0400      1.00000
      4      -1.1520      1.00000
      5       1.7920      1.00000
      6       2.7545      0.30655
      7       4.0359     -0.00000
      8       4.7907     -0.00000
      9       5.6860     -0.00000
     10       5.9742     -0.00000
     11       6.6552     -0.00000
     12       7.7850     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4358      1.00000
      2      -6.0311      1.00000
      3      -4.0400      1.00000
      4      -1.1520      1.00000
      5       1.7920      1.00000
      6       2.7545      0.30655
      7       4.0359     -0.00000
      8       4.7907     -0.00000
      9       5.6860     -0.00000
     10       5.9742     -0.00000
     11       6.6552     -0.00000
     12       7.7850     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5517      1.00000
      2      -4.1418      1.00000
      3      -2.1750      1.00000
      4      -0.6070      1.00000
      5       0.4133      1.00000
      6       1.3457      1.00000
      7       2.9314     -0.03354
      8       3.7658     -0.00000
      9       4.4611     -0.00000
     10       5.4376     -0.00000
     11       6.2174     -0.00000
     12       7.6434     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5517      1.00000
      2      -4.1418      1.00000
      3      -2.1750      1.00000
      4      -0.6070      1.00000
      5       0.4133      1.00000
      6       1.3457      1.00000
      7       2.9314     -0.03354
      8       3.7658     -0.00000
      9       4.4611     -0.00000
     10       5.4376     -0.00000
     11       6.2174     -0.00000
     12       7.6434     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5517      1.00000
      2      -4.1418      1.00000
      3      -2.1750      1.00000
      4      -0.6070      1.00000
      5       0.4133      1.00000
      6       1.3457      1.00000
      7       2.9314     -0.03354
      8       3.7658     -0.00000
      9       4.4611     -0.00000
     10       5.4376     -0.00000
     11       6.2174     -0.00000
     12       7.6435     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5517      1.00000
      2      -4.1418      1.00000
      3      -2.1750      1.00000
      4      -0.6070      1.00000
      5       0.4133      1.00000
      6       1.3457      1.00000
      7       2.9314     -0.03354
      8       3.7658     -0.00000
      9       4.4611     -0.00000
     10       5.4376     -0.00000
     11       6.2174     -0.00000
     12       7.6435     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5517      1.00000
      2      -4.1418      1.00000
      3      -2.1750      1.00000
      4      -0.6070      1.00000
      5       0.4133      1.00000
      6       1.3457      1.00000
      7       2.9314     -0.03354
      8       3.7658     -0.00000
      9       4.4611     -0.00000
     10       5.4376     -0.00000
     11       6.2174     -0.00000
     12       7.6436     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5517      1.00000
      2      -4.1418      1.00000
      3      -2.1750      1.00000
      4      -0.6070      1.00000
      5       0.4133      1.00000
      6       1.3457      1.00000
      7       2.9314     -0.03354
      8       3.7658     -0.00000
      9       4.4611     -0.00000
     10       5.4376     -0.00000
     11       6.2174     -0.00000
     12       7.6434     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2699      1.00000
      2      -3.2275      1.00000
      3      -1.8944      1.00000
      4      -1.8518      1.00000
      5      -0.2241      1.00000
      6       0.6615      1.00000
      7       2.9108     -0.02686
      8       3.1505     -0.00374
      9       4.3026     -0.00000
     10       5.6252     -0.00000
     11       5.9967     -0.00000
     12       6.4688     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2699      1.00000
      2      -3.2275      1.00000
      3      -1.8944      1.00000
      4      -1.8518      1.00000
      5      -0.2241      1.00000
      6       0.6615      1.00000
      7       2.9108     -0.02685
      8       3.1505     -0.00374
      9       4.3026     -0.00000
     10       5.6252     -0.00000
     11       5.9967     -0.00000
     12       6.4688     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2699      1.00000
      2      -3.2275      1.00000
      3      -1.8944      1.00000
      4      -1.8518      1.00000
      5      -0.2241      1.00000
      6       0.6615      1.00000
      7       2.9108     -0.02686
      8       3.1505     -0.00374
      9       4.3026     -0.00000
     10       5.6252     -0.00000
     11       5.9967     -0.00000
     12       6.4688     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7615      1.00000
      2      -4.3509      1.00000
      3      -2.3733      1.00000
      4       0.3498      1.00000
      5       1.5534      1.00000
      6       1.8470      1.00000
      7       3.0055     -0.02814
      8       3.2937     -0.00014
      9       4.0381     -0.00000
     10       4.7955     -0.00000
     11       5.6283     -0.00000
     12       7.3402     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7615      1.00000
      2      -4.3509      1.00000
      3      -2.3733      1.00000
      4       0.3498      1.00000
      5       1.5534      1.00000
      6       1.8470      1.00000
      7       3.0055     -0.02814
      8       3.2937     -0.00014
      9       4.0381     -0.00000
     10       4.7955     -0.00000
     11       5.6283     -0.00000
     12       7.3402     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7615      1.00000
      2      -4.3509      1.00000
      3      -2.3733      1.00000
      4       0.3498      1.00000
      5       1.5534      1.00000
      6       1.8470      1.00000
      7       3.0055     -0.02814
      8       3.2937     -0.00014
      9       4.0381     -0.00000
     10       4.7955     -0.00000
     11       5.6283     -0.00000
     12       7.3402     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6665      1.00000
      2      -2.2662      1.00000
      3      -1.1758      1.00000
      4      -0.4600      1.00000
      5       0.3022      1.00000
      6       1.2165      1.00000
      7       2.1276      1.00016
      8       2.2929      1.00627
      9       3.5541     -0.00000
     10       4.8115     -0.00000
     11       5.5051     -0.00000
     12       5.7764     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6665      1.00000
      2      -2.2662      1.00000
      3      -1.1758      1.00000
      4      -0.4600      1.00000
      5       0.3022      1.00000
      6       1.2165      1.00000
      7       2.1276      1.00016
      8       2.2929      1.00627
      9       3.5541     -0.00000
     10       4.8115     -0.00000
     11       5.5051     -0.00000
     12       5.7764     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6665      1.00000
      2      -2.2662      1.00000
      3      -1.1758      1.00000
      4      -0.4600      1.00000
      5       0.3022      1.00000
      6       1.2165      1.00000
      7       2.1276      1.00016
      8       2.2929      1.00627
      9       3.5541     -0.00000
     10       4.8115     -0.00000
     11       5.5051     -0.00000
     12       5.7764     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6665      1.00000
      2      -2.2662      1.00000
      3      -1.1758      1.00000
      4      -0.4600      1.00000
      5       0.3022      1.00000
      6       1.2165      1.00000
      7       2.1276      1.00016
      8       2.2929      1.00627
      9       3.5541     -0.00000
     10       4.8115     -0.00000
     11       5.5051     -0.00000
     12       5.7764     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6665      1.00000
      2      -2.2662      1.00000
      3      -1.1758      1.00000
      4      -0.4600      1.00000
      5       0.3022      1.00000
      6       1.2165      1.00000
      7       2.1276      1.00016
      8       2.2929      1.00627
      9       3.5541     -0.00000
     10       4.8115     -0.00000
     11       5.5051     -0.00000
     12       5.7764     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6665      1.00000
      2      -2.2662      1.00000
      3      -1.1758      1.00000
      4      -0.4600      1.00000
      5       0.3022      1.00000
      6       1.2165      1.00000
      7       2.1276      1.00016
      8       2.2929      1.00627
      9       3.5541     -0.00000
     10       4.8115     -0.00000
     11       5.5051     -0.00000
     12       5.7764     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4304      1.00000
      2      -1.3523      1.00000
      3      -1.3520      1.00000
      4      -0.0755      1.00000
      5      -0.0690      1.00000
      6      -0.0306      1.00000
      7       1.6615      1.00000
      8       1.6627      1.00000
      9       3.1434     -0.00428
     10       4.9322     -0.00000
     11       5.3174     -0.00000
     12       5.3225     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.085  13.802   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.802  23.556   0.000  -0.004   0.000   0.000  -0.011   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.011  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.085  13.802   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.802  23.556   0.000  -0.004   0.000   0.000  -0.011   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.011  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
116.087 -62.002   0.000  -0.192  -0.000  -0.000  -0.006   0.000
-62.002  33.116  -0.000   0.094   0.000   0.000   0.005  -0.000
  0.000  -0.000   2.110   0.000  -0.000  -0.327  -0.000   0.000
 -0.192   0.094   0.000   1.660   0.000  -0.000  -0.255  -0.000
 -0.000   0.000  -0.000   0.000   2.110   0.000  -0.000  -0.327
 -0.000   0.000  -0.327  -0.000   0.000   0.051   0.000  -0.000
 -0.006   0.005  -0.000  -0.255  -0.000   0.000   0.039   0.000
  0.000  -0.000   0.000  -0.000  -0.327  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0014: real time      0.0015
    FORHF :  cpu time    264.8469: real time    266.7256
    FORNL :  cpu time      0.3723: real time      0.3773
    FORCOR:  cpu time      1.8839: real time      1.8950
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.910E-06 -.679E-08 0.157E+03   0.433E-13 0.274E-13 -.156E+03   0.877E-06 -.396E-07 -.109E+01
   -.292E-05 0.267E-05 0.536E+02   -.148E-12 -.847E-13 -.534E+02   0.318E-05 -.294E-05 -.200E+00
   -.385E-06 0.175E-05 -.534E+02   0.152E-12 0.898E-13 0.532E+02   0.980E-06 -.261E-05 0.150E+00
   -.756E-06 0.648E-09 -.157E+03   -.465E-13 -.276E-13 0.156E+03   0.727E-06 -.649E-07 0.113E+01
 -----------------------------------------------------------------------------------------------
   -.538E-05 0.469E-05 0.507E-03   0.721E-15 0.484E-14 0.000E+00   0.576E-05 -.566E-05 -.140E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000      0.000000      0.034394
      1.42873      0.82488      2.34729        -0.000001     -0.000001      0.009026
      2.85746      1.64976      4.62411         0.000001     -0.000000     -0.027926
      0.00000      0.00000      6.96467         0.000000      0.000001     -0.015494
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000001     -0.014835


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.94507617 eV

  energy  without entropy=      -10.94140803  energy(sigma->0) =      -10.94385346
 
 d Force =-0.4356415E-04[-0.506E-04,-0.366E-04]  d Energy =-0.4570768E-04 0.214E-05
 d Force = 0.1023853E+00[ 0.102E+00, 0.102E+00]  d Ewald  = 0.1023853E+00 0.977E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.8703: real time      1.8818


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.531E-04   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.4559
 eigenvalue spectrum of G is  1.1376  5.7743


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0054: real time      0.0531
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0486: real time      0.0489
    POTLOK:  cpu time      1.8679: real time      1.8798
    EDDIAG:  cpu time    322.6654: real time    325.3480
    CHARGE:  cpu time      0.2020: real time      0.2037
 writing wavefunctions
     LOOP+:  cpu time   2533.8798: real time   2554.7738


--------------------------------------- Iteration     30(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6489
    SETDIJ:  cpu time      1.2370: real time      1.2423
    TRIAL :  cpu time    321.4511: real time    324.1172
    CORREC:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.2020: real time      0.2037
    --------------------------------------------
      LOOP:  cpu time    323.5439: real time    326.2234

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1164496E-02  (-0.4904040E-03)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0009029 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.51300742
  -Hartree energ DENC   =      -517.90843144
  -exchange      EXHF   =        26.55915702
  -V(xc)+E(xc)   XCENC  =       -66.86940938
  PAW double counting   =     81241.86734376   -81161.10525565
  entropy T*S    EENTRO =        -0.00365332
  eigenvalues    EBANDS =       -34.90609535
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94390463 eV

  energy without entropy =      -10.94025131  energy(sigma->0) =      -10.94268685
  exchange ACFDT corr.  =        -0.00479283  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6490
    SETDIJ:  cpu time      1.2337: real time      1.2390
    TRIAL :  cpu time    321.1323: real time    323.7508
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2021: real time      0.2038
    --------------------------------------------
      LOOP:  cpu time    323.2151: real time    325.8464

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4128933E-03  (-0.4478379E-03)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0008993 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.51300742
  -Hartree energ DENC   =      -517.98781665
  -exchange      EXHF   =        26.55969279
  -V(xc)+E(xc)   XCENC  =       -66.86926299
  PAW double counting   =     81241.85100079   -81161.08891166
  entropy T*S    EENTRO =        -0.00365437
  eigenvalues    EBANDS =       -34.82780705
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94431752 eV

  energy without entropy =      -10.94066316  energy(sigma->0) =      -10.94309940
  exchange ACFDT corr.  =        -0.00479530  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6438: real time      0.6495
    SETDIJ:  cpu time      1.2220: real time      1.2274
    TRIAL :  cpu time    321.9345: real time    324.5778
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2017: real time      0.2036
    --------------------------------------------
      LOOP:  cpu time    324.0058: real time    326.6621

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3737830E-03  (-0.2998151E-03)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0008948 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.51300742
  -Hartree energ DENC   =      -518.03414755
  -exchange      EXHF   =        26.56011203
  -V(xc)+E(xc)   XCENC  =       -66.86915743
  PAW double counting   =     81241.59569959   -81160.83360969
  entropy T*S    EENTRO =        -0.00365715
  eigenvalues    EBANDS =       -34.78237447
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94469131 eV

  energy without entropy =      -10.94103415  energy(sigma->0) =      -10.94347226
  exchange ACFDT corr.  =        -0.00479656  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6494
    SETDIJ:  cpu time      1.2240: real time      1.2292
    TRIAL :  cpu time    322.0220: real time    324.6570
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2021: real time      0.2039
    --------------------------------------------
      LOOP:  cpu time    324.0957: real time    326.7435

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2396585E-03  (-0.1582940E-03)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0008901 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.51300742
  -Hartree energ DENC   =      -518.01941298
  -exchange      EXHF   =        26.56021576
  -V(xc)+E(xc)   XCENC  =       -66.86914674
  PAW double counting   =     81241.56783384   -81160.80568778
  entropy T*S    EENTRO =        -0.00365930
  eigenvalues    EBANDS =       -34.79751649
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94493096 eV

  energy without entropy =      -10.94127166  energy(sigma->0) =      -10.94371120
  exchange ACFDT corr.  =        -0.00479526  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6437: real time      0.6494
    SETDIJ:  cpu time      1.2347: real time      1.2401
    TRIAL :  cpu time    321.6522: real time    324.2945
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2024: real time      0.2041
    --------------------------------------------
      LOOP:  cpu time    323.7368: real time    326.3919

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1252289E-03  (-0.8092791E-04)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0008859 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.51300742
  -Hartree energ DENC   =      -517.98471757
  -exchange      EXHF   =        26.56018068
  -V(xc)+E(xc)   XCENC  =       -66.86917289
  PAW double counting   =     81242.53739468   -81161.77523237
  entropy T*S    EENTRO =        -0.00365935
  eigenvalues    EBANDS =       -34.83229001
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94505619 eV

  energy without entropy =      -10.94139684  energy(sigma->0) =      -10.94383641
  exchange ACFDT corr.  =        -0.00479237  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6440: real time      0.6497
    SETDIJ:  cpu time      1.2271: real time      1.2323
    TRIAL :  cpu time    321.8374: real time    324.4814
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2025: real time      0.2043
    --------------------------------------------
      LOOP:  cpu time    323.9146: real time    326.5713

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6298035E-04  (-0.4105931E-04)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0008827 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.51300742
  -Hartree energ DENC   =      -517.97065401
  -exchange      EXHF   =        26.56020721
  -V(xc)+E(xc)   XCENC  =       -66.86916970
  PAW double counting   =     81244.44376703   -81163.68160140
  entropy T*S    EENTRO =        -0.00365771
  eigenvalues    EBANDS =       -34.84644953
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94511917 eV

  energy without entropy =      -10.94146147  energy(sigma->0) =      -10.94389994
  exchange ACFDT corr.  =        -0.00478927  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6491
    SETDIJ:  cpu time      1.2247: real time      1.2300
    TRIAL :  cpu time    321.5707: real time    324.2206
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2023: real time      0.2041
    --------------------------------------------
      LOOP:  cpu time    323.6447: real time    326.3074

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3296814E-04  (-0.2473473E-04)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0008800 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.51300742
  -Hartree energ DENC   =      -517.98056739
  -exchange      EXHF   =        26.56031680
  -V(xc)+E(xc)   XCENC  =       -66.86913493
  PAW double counting   =     81246.76605337   -81166.00388160
  entropy T*S    EENTRO =        -0.00365557
  eigenvalues    EBANDS =       -34.83672127
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94515214 eV

  energy without entropy =      -10.94149657  energy(sigma->0) =      -10.94393362
  exchange ACFDT corr.  =        -0.00478658  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6491
    SETDIJ:  cpu time      1.2290: real time      1.2344
    TRIAL :  cpu time    321.7289: real time    324.3654
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2030: real time      0.2047
    --------------------------------------------
      LOOP:  cpu time    323.8079: real time    326.4573

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2016380E-04  (-0.1530715E-04)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0008777 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.51300742
  -Hartree energ DENC   =      -517.99557044
  -exchange      EXHF   =        26.56042179
  -V(xc)+E(xc)   XCENC  =       -66.86910079
  PAW double counting   =     81249.11817270   -81168.35598476
  entropy T*S    EENTRO =        -0.00365381
  eigenvalues    EBANDS =       -34.82189582
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94517231 eV

  energy without entropy =      -10.94151849  energy(sigma->0) =      -10.94395437
  exchange ACFDT corr.  =        -0.00478427  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   9)  ---------------------------------------


    POTLOK:  cpu time      0.6450: real time      0.6506
    SETDIJ:  cpu time      1.2334: real time      1.2388
    TRIAL :  cpu time    321.6854: real time    324.3231
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2020: real time      0.2038
    --------------------------------------------
      LOOP:  cpu time    323.7694: real time    326.4199

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1295395E-04  (-0.1040501E-04)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0008754 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.51300742
  -Hartree energ DENC   =      -518.00128790
  -exchange      EXHF   =        26.56046078
  -V(xc)+E(xc)   XCENC  =       -66.86908809
  PAW double counting   =     81251.29915204   -81170.53695977
  entropy T*S    EENTRO =        -0.00365261
  eigenvalues    EBANDS =       -34.81624908
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94518526 eV

  energy without entropy =      -10.94153265  energy(sigma->0) =      -10.94396772
  exchange ACFDT corr.  =        -0.00478217  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(  10)  ---------------------------------------


    POTLOK:  cpu time      0.6437: real time      0.6493
    SETDIJ:  cpu time      1.2359: real time      1.2413
    TRIAL :  cpu time    321.5615: real time    324.1869
    CORREC:  cpu time      0.0032: real time      0.0032
    EDDIAG:  cpu time    322.9572: real time    325.6283
    CHARGE:  cpu time      0.2021: real time      0.2039
    --------------------------------------------
      LOOP:  cpu time    646.6042: real time    651.9134

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8771909E-05  (-0.6390868E-05)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0008731 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.51300742
  -Hartree energ DENC   =      -517.99759539
  -exchange      EXHF   =        26.56041557
  -V(xc)+E(xc)   XCENC  =       -66.86909423
  PAW double counting   =     81253.52537975   -81172.76317366
  entropy T*S    EENTRO =        -0.00365168
  eigenvalues    EBANDS =       -34.81994159
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94519403 eV

  energy without entropy =      -10.94154235  energy(sigma->0) =      -10.94397681
  exchange ACFDT corr.  =        -0.00478029  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   1.0885


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4454       2 -70.3437       3 -70.3439       4 -70.4471
 
 
 
 E-fermi :   2.7075     XC(G=0):  -4.7709     alpha+bet : -8.1680

 Fermi energy:         2.7075319721

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3991      1.00000
      2     -10.0065      1.00000
      3      -8.0369      1.00000
      4      -5.1549      1.00000
      5      -1.8865      1.00000
      6       2.1664      1.00043
      7       4.5274     -0.00000
      8       6.5300     -0.00000
      9       6.7293     -0.00000
     10      10.8439      0.00000
     11      10.8831      0.00000
     12      15.4916      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1911      1.00000
      2      -9.7977      1.00000
      3      -7.8269      1.00000
      4      -4.9406      1.00000
      5      -1.6770      1.00000
      6       2.3710      1.01911
      7       4.7046     -0.00000
      8       6.7027     -0.00000
      9       6.8980     -0.00000
     10      10.9789      0.00000
     11      11.0097      0.00000
     12      12.5898      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1911      1.00000
      2      -9.7977      1.00000
      3      -7.8269      1.00000
      4      -4.9406      1.00000
      5      -1.6770      1.00000
      6       2.3710      1.01911
      7       4.7046     -0.00000
      8       6.7027     -0.00000
      9       6.8980     -0.00000
     10      10.9789      0.00000
     11      11.0097      0.00000
     12      12.5898      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1911      1.00000
      2      -9.7977      1.00000
      3      -7.8269      1.00000
      4      -4.9406      1.00000
      5      -1.6770      1.00000
      6       2.3710      1.01911
      7       4.7046     -0.00000
      8       6.7027     -0.00000
      9       6.8980     -0.00000
     10      10.9789      0.00000
     11      11.0097      0.00000
     12      12.5898      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5669      1.00000
      2      -9.1707      1.00000
      3      -7.1965      1.00000
      4      -4.2990      1.00000
      5      -1.0510      1.00000
      6       2.9600     -0.03529
      7       5.2246     -0.00000
      8       7.1883     -0.00000
      9       7.3678     -0.00000
     10       9.0792      0.00000
     11      10.0735      0.00000
     12      11.4360      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5669      1.00000
      2      -9.1707      1.00000
      3      -7.1965      1.00000
      4      -4.2990      1.00000
      5      -1.0510      1.00000
      6       2.9600     -0.03529
      7       5.2246     -0.00000
      8       7.1883     -0.00000
      9       7.3678     -0.00000
     10       9.0792      0.00000
     11      10.0735      0.00000
     12      11.4359      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5669      1.00000
      2      -9.1707      1.00000
      3      -7.1965      1.00000
      4      -4.2990      1.00000
      5      -1.0510      1.00000
      6       2.9600     -0.03529
      7       5.2246     -0.00000
      8       7.1883     -0.00000
      9       7.3678     -0.00000
     10       9.0792      0.00000
     11      10.0735      0.00000
     12      11.4359      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5259      1.00000
      2      -8.1247      1.00000
      3      -6.1451      1.00000
      4      -3.2346      1.00000
      5      -0.0205      1.00000
      6       3.8043     -0.00000
      7       5.3738     -0.00000
      8       6.2452     -0.00000
      9       6.7482     -0.00000
     10       8.0980     -0.00000
     11       8.2402      0.00000
     12       8.6234      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5259      1.00000
      2      -8.1247      1.00000
      3      -6.1451      1.00000
      4      -3.2346      1.00000
      5      -0.0205      1.00000
      6       3.8043     -0.00000
      7       5.3738     -0.00000
      8       6.2452     -0.00000
      9       6.7482     -0.00000
     10       8.0980     -0.00000
     11       8.2402      0.00000
     12       8.6234      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5259      1.00000
      2      -8.1247      1.00000
      3      -6.1451      1.00000
      4      -3.2346      1.00000
      5      -0.0205      1.00000
      6       3.8043     -0.00000
      7       5.3738     -0.00000
      8       6.2452     -0.00000
      9       6.7482     -0.00000
     10       8.0980     -0.00000
     11       8.2402      0.00000
     12       8.6234      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0660      1.00000
      2      -6.6572      1.00000
      3      -4.6729      1.00000
      4      -1.7703      1.00000
      5       1.2095      1.00000
      6       2.1633      1.00040
      7       3.4693     -0.00000
      8       5.2367     -0.00000
      9       5.4401     -0.00000
     10       7.3849     -0.00000
     11       7.9124     -0.00000
     12       9.2725      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0660      1.00000
      2      -6.6572      1.00000
      3      -4.6729      1.00000
      4      -1.7703      1.00000
      5       1.2095      1.00000
      6       2.1633      1.00040
      7       3.4693     -0.00000
      8       5.2367     -0.00000
      9       5.4401     -0.00000
     10       7.3849     -0.00000
     11       7.9124     -0.00000
     12       9.2761      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0660      1.00000
      2      -6.6572      1.00000
      3      -4.6729      1.00000
      4      -1.7703      1.00000
      5       1.2095      1.00000
      6       2.1633      1.00040
      7       3.4693     -0.00000
      8       5.2367     -0.00000
      9       5.4401     -0.00000
     10       7.3849     -0.00000
     11       7.9124     -0.00000
     12       9.3067      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1836      1.00000
      2      -4.7680      1.00000
      3      -2.8006      1.00000
      4      -1.2266      1.00000
      5      -0.1827      1.00000
      6       0.7515      1.00000
      7       2.3816      1.02159
      8       3.3970     -0.00001
      9       5.1251     -0.00000
     10       6.9470     -0.00000
     11       7.9016     -0.00000
     12       8.9514      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1836      1.00000
      2      -4.7680      1.00000
      3      -2.8006      1.00000
      4      -1.2266      1.00000
      5      -0.1827      1.00000
      6       0.7515      1.00000
      7       2.3816      1.02159
      8       3.3970     -0.00001
      9       5.1251     -0.00000
     10       6.9470     -0.00000
     11       7.9016     -0.00000
     12       8.9360      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1836      1.00000
      2      -4.7680      1.00000
      3      -2.8006      1.00000
      4      -1.2266      1.00000
      5      -0.1827      1.00000
      6       0.7515      1.00000
      7       2.3816      1.02159
      8       3.3970     -0.00001
      9       5.1251     -0.00000
     10       6.9470     -0.00000
     11       7.9016     -0.00000
     12       8.9348      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8977      1.00000
      2      -3.8626      1.00000
      3      -2.5222      1.00000
      4      -2.4626      1.00000
      5      -0.8258      1.00000
      6       0.0375      1.00000
      7       2.4246      1.03114
      8       2.8010      0.15051
      9       5.2777     -0.00000
     10       5.7307     -0.00000
     11       8.5496      0.00000
     12       9.0739      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8977      1.00000
      2      -3.8626      1.00000
      3      -2.5222      1.00000
      4      -2.4626      1.00000
      5      -0.8258      1.00000
      6       0.0375      1.00000
      7       2.4246      1.03114
      8       2.8010      0.15051
      9       5.2777     -0.00000
     10       5.7307     -0.00000
     11       8.5496      0.00000
     12       9.0744      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8977      1.00000
      2      -3.8626      1.00000
      3      -2.5222      1.00000
      4      -2.4626      1.00000
      5      -0.8258      1.00000
      6       0.0375      1.00000
      7       2.4246      1.03114
      8       2.8010      0.15051
      9       5.2777     -0.00000
     10       5.7307     -0.00000
     11       8.5496      0.00000
     12       9.0737      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7750      1.00000
      2      -9.3798      1.00000
      3      -7.4067      1.00000
      4      -4.5127      1.00000
      5      -1.2592      1.00000
      6       2.7681      0.25939
      7       5.0542     -0.00000
      8       7.0402     -0.00000
      9       7.2232     -0.00000
     10      10.7091      0.00000
     11      10.7846      0.00000
     12      11.4150      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7750      1.00000
      2      -9.3798      1.00000
      3      -7.4067      1.00000
      4      -4.5127      1.00000
      5      -1.2592      1.00000
      6       2.7681      0.25939
      7       5.0542     -0.00000
      8       7.0402     -0.00000
      9       7.2232     -0.00000
     10      10.7091      0.00000
     11      10.7846      0.00000
     12      11.4167      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7750      1.00000
      2      -9.3798      1.00000
      3      -7.4067      1.00000
      4      -4.5127      1.00000
      5      -1.2592      1.00000
      6       2.7681      0.25939
      7       5.0542     -0.00000
      8       7.0402     -0.00000
      9       7.2232     -0.00000
     10      10.7091      0.00000
     11      10.7846      0.00000
     12      11.4143      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9424      1.00000
      2      -8.5433      1.00000
      3      -6.5658      1.00000
      4      -3.6594      1.00000
      5      -0.4293      1.00000
      6       3.5120     -0.00000
      7       5.7078     -0.00000
      8       7.1383     -0.00000
      9       7.7388     -0.00000
     10       8.1588     -0.00000
     11       8.5464      0.00000
     12       9.5409      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9424      1.00000
      2      -8.5433      1.00000
      3      -6.5658      1.00000
      4      -3.6594      1.00000
      5      -0.4293      1.00000
      6       3.5120     -0.00000
      7       5.7078     -0.00000
      8       7.1383     -0.00000
      9       7.7388     -0.00000
     10       8.1588     -0.00000
     11       8.5464      0.00000
     12       9.5409      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9424      1.00000
      2      -8.5433      1.00000
      3      -6.5658      1.00000
      4      -3.6594      1.00000
      5      -0.4293      1.00000
      6       3.5120     -0.00000
      7       5.7078     -0.00000
      8       7.1383     -0.00000
      9       7.7388     -0.00000
     10       8.1588     -0.00000
     11       8.5464      0.00000
     12       9.5409      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9424      1.00000
      2      -8.5433      1.00000
      3      -6.5658      1.00000
      4      -3.6594      1.00000
      5      -0.4293      1.00000
      6       3.5120     -0.00000
      7       5.7078     -0.00000
      8       7.1383     -0.00000
      9       7.7388     -0.00000
     10       8.1588     -0.00000
     11       8.5464      0.00000
     12       9.5409      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9424      1.00000
      2      -8.5433      1.00000
      3      -6.5658      1.00000
      4      -3.6594      1.00000
      5      -0.4293      1.00000
      6       3.5120     -0.00000
      7       5.7078     -0.00000
      8       7.1383     -0.00000
      9       7.7388     -0.00000
     10       8.1588     -0.00000
     11       8.5464      0.00000
     12       9.5409      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9424      1.00000
      2      -8.5433      1.00000
      3      -6.5658      1.00000
      4      -3.6594      1.00000
      5      -0.4293      1.00000
      6       3.5120     -0.00000
      7       5.7078     -0.00000
      8       7.1383     -0.00000
      9       7.7388     -0.00000
     10       8.1588     -0.00000
     11       8.5464      0.00000
     12       9.5409      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6921      1.00000
      2      -7.2865      1.00000
      3      -5.3035      1.00000
      4      -2.3902      1.00000
      5       0.7775      1.00000
      6       3.6235     -0.00000
      7       4.7571     -0.00000
      8       5.3642     -0.00000
      9       6.7202     -0.00000
     10       7.0863     -0.00000
     11       8.1899      0.00000
     12       8.9149      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6921      1.00000
      2      -7.2865      1.00000
      3      -5.3035      1.00000
      4      -2.3902      1.00000
      5       0.7775      1.00000
      6       3.6235     -0.00000
      7       4.7571     -0.00000
      8       5.3642     -0.00000
      9       6.7202     -0.00000
     10       7.0863     -0.00000
     11       8.1899      0.00000
     12       8.9149      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6921      1.00000
      2      -7.2865      1.00000
      3      -5.3035      1.00000
      4      -2.3902      1.00000
      5       0.7775      1.00000
      6       3.6235     -0.00000
      7       4.7571     -0.00000
      8       5.3642     -0.00000
      9       6.7202     -0.00000
     10       7.0863     -0.00000
     11       8.1899      0.00000
     12       8.9149      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6921      1.00000
      2      -7.2865      1.00000
      3      -5.3035      1.00000
      4      -2.3902      1.00000
      5       0.7775      1.00000
      6       3.6235     -0.00000
      7       4.7571     -0.00000
      8       5.3642     -0.00000
      9       6.7202     -0.00000
     10       7.0863     -0.00000
     11       8.1899      0.00000
     12       8.9149      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6921      1.00000
      2      -7.2865      1.00000
      3      -5.3035      1.00000
      4      -2.3902      1.00000
      5       0.7775      1.00000
      6       3.6235     -0.00000
      7       4.7571     -0.00000
      8       5.3642     -0.00000
      9       6.7202     -0.00000
     10       7.0863     -0.00000
     11       8.1899      0.00000
     12       8.9149      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6921      1.00000
      2      -7.2865      1.00000
      3      -5.3035      1.00000
      4      -2.3902      1.00000
      5       0.7775      1.00000
      6       3.6235     -0.00000
      7       4.7571     -0.00000
      8       5.3642     -0.00000
      9       6.7202     -0.00000
     10       7.0863     -0.00000
     11       8.1899      0.00000
     12       8.9149      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0210      1.00000
      2      -5.6073      1.00000
      3      -3.6252      1.00000
      4      -0.7983      1.00000
      5       0.5000      1.00000
      6       1.9362      1.00000
      7       2.7147      0.47204
      8       3.9514     -0.00000
      9       6.0674     -0.00000
     10       6.6552     -0.00000
     11       7.6119     -0.00000
     12       8.3168      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0210      1.00000
      2      -5.6073      1.00000
      3      -3.6252      1.00000
      4      -0.7983      1.00000
      5       0.5000      1.00000
      6       1.9362      1.00000
      7       2.7147      0.47204
      8       3.9514     -0.00000
      9       6.0674     -0.00000
     10       6.6552     -0.00000
     11       7.6119     -0.00000
     12       8.3168      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0210      1.00000
      2      -5.6073      1.00000
      3      -3.6252      1.00000
      4      -0.7983      1.00000
      5       0.5000      1.00000
      6       1.9362      1.00000
      7       2.7147      0.47204
      8       3.9514     -0.00000
      9       6.0674     -0.00000
     10       6.6552     -0.00000
     11       7.6119     -0.00000
     12       8.3168      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0210      1.00000
      2      -5.6073      1.00000
      3      -3.6252      1.00000
      4      -0.7983      1.00000
      5       0.5000      1.00000
      6       1.9362      1.00000
      7       2.7147      0.47204
      8       3.9514     -0.00000
      9       6.0674     -0.00000
     10       6.6552     -0.00000
     11       7.6119     -0.00000
     12       8.3168      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0210      1.00000
      2      -5.6073      1.00000
      3      -3.6252      1.00000
      4      -0.7983      1.00000
      5       0.5000      1.00000
      6       1.9362      1.00000
      7       2.7147      0.47204
      8       3.9514     -0.00000
      9       6.0674     -0.00000
     10       6.6552     -0.00000
     11       7.6119     -0.00000
     12       8.3168      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0210      1.00000
      2      -5.6073      1.00000
      3      -3.6252      1.00000
      4      -0.7983      1.00000
      5       0.5000      1.00000
      6       1.9362      1.00000
      7       2.7147      0.47204
      8       3.9514     -0.00000
      9       6.0674     -0.00000
     10       6.6552     -0.00000
     11       7.6119     -0.00000
     12       8.3168      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9266      1.00000
      2      -3.5135      1.00000
      3      -2.4247      1.00000
      4      -1.6673      1.00000
      5      -0.9144      1.00000
      6       0.9844      1.00000
      7       1.7478      1.00000
      8       3.9523     -0.00000
      9       4.5238     -0.00000
     10       6.7187     -0.00000
     11       7.1599     -0.00000
     12       8.0721     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9266      1.00000
      2      -3.5135      1.00000
      3      -2.4247      1.00000
      4      -1.6673      1.00000
      5      -0.9144      1.00000
      6       0.9844      1.00000
      7       1.7478      1.00000
      8       3.9523     -0.00000
      9       4.5238     -0.00000
     10       6.7187     -0.00000
     11       7.1599     -0.00000
     12       8.0721     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9266      1.00000
      2      -3.5135      1.00000
      3      -2.4247      1.00000
      4      -1.6673      1.00000
      5      -0.9144      1.00000
      6       0.9844      1.00000
      7       1.7478      1.00000
      8       3.9523     -0.00000
      9       4.5238     -0.00000
     10       6.7187     -0.00000
     11       7.1599     -0.00000
     12       8.0721     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9266      1.00000
      2      -3.5135      1.00000
      3      -2.4247      1.00000
      4      -1.6673      1.00000
      5      -0.9144      1.00000
      6       0.9844      1.00000
      7       1.7478      1.00000
      8       3.9523     -0.00000
      9       4.5238     -0.00000
     10       6.7187     -0.00000
     11       7.1599     -0.00000
     12       8.0721     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9266      1.00000
      2      -3.5135      1.00000
      3      -2.4247      1.00000
      4      -1.6673      1.00000
      5      -0.9144      1.00000
      6       0.9844      1.00000
      7       1.7478      1.00000
      8       3.9523     -0.00000
      9       4.5238     -0.00000
     10       6.7187     -0.00000
     11       7.1599     -0.00000
     12       8.0721     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9266      1.00000
      2      -3.5135      1.00000
      3      -2.4247      1.00000
      4      -1.6673      1.00000
      5      -0.9144      1.00000
      6       0.9844      1.00000
      7       1.7478      1.00000
      8       3.9523     -0.00000
      9       4.5238     -0.00000
     10       6.7187     -0.00000
     11       7.1599     -0.00000
     12       8.0721     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9007      1.00000
      2      -7.4961      1.00000
      3      -5.5138      1.00000
      4      -2.5995      1.00000
      5       0.5896      1.00000
      6       4.2825     -0.00000
      7       5.7063     -0.00000
      8       6.1617     -0.00000
      9       6.8378     -0.00000
     10       7.1920     -0.00000
     11       7.3273     -0.00000
     12       8.7102      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.9007      1.00000
      2      -7.4961      1.00000
      3      -5.5138      1.00000
      4      -2.5995      1.00000
      5       0.5896      1.00000
      6       4.2825     -0.00000
      7       5.7063     -0.00000
      8       6.1617     -0.00000
      9       6.8378     -0.00000
     10       7.1920     -0.00000
     11       7.3273     -0.00000
     12       8.7102      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9007      1.00000
      2      -7.4961      1.00000
      3      -5.5138      1.00000
      4      -2.5995      1.00000
      5       0.5896      1.00000
      6       4.2825     -0.00000
      7       5.7063     -0.00000
      8       6.1617     -0.00000
      9       6.8378     -0.00000
     10       7.1920     -0.00000
     11       7.3273     -0.00000
     12       8.7102      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4395      1.00000
      2      -6.0271      1.00000
      3      -4.0424      1.00000
      4      -1.1487      1.00000
      5       1.7924      1.00000
      6       2.7509      0.32337
      7       4.0397     -0.00000
      8       4.7873     -0.00000
      9       5.6847     -0.00000
     10       5.9775     -0.00000
     11       6.6592     -0.00000
     12       7.7838     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4395      1.00000
      2      -6.0271      1.00000
      3      -4.0424      1.00000
      4      -1.1487      1.00000
      5       1.7924      1.00000
      6       2.7509      0.32337
      7       4.0397     -0.00000
      8       4.7873     -0.00000
      9       5.6847     -0.00000
     10       5.9775     -0.00000
     11       6.6592     -0.00000
     12       7.7838     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4395      1.00000
      2      -6.0271      1.00000
      3      -4.0424      1.00000
      4      -1.1487      1.00000
      5       1.7924      1.00000
      6       2.7509      0.32337
      7       4.0397     -0.00000
      8       4.7873     -0.00000
      9       5.6847     -0.00000
     10       5.9775     -0.00000
     11       6.6592     -0.00000
     12       7.7838     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4395      1.00000
      2      -6.0271      1.00000
      3      -4.0424      1.00000
      4      -1.1487      1.00000
      5       1.7924      1.00000
      6       2.7509      0.32337
      7       4.0397     -0.00000
      8       4.7873     -0.00000
      9       5.6847     -0.00000
     10       5.9775     -0.00000
     11       6.6592     -0.00000
     12       7.7838     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4395      1.00000
      2      -6.0271      1.00000
      3      -4.0424      1.00000
      4      -1.1487      1.00000
      5       1.7924      1.00000
      6       2.7509      0.32337
      7       4.0397     -0.00000
      8       4.7873     -0.00000
      9       5.6847     -0.00000
     10       5.9775     -0.00000
     11       6.6592     -0.00000
     12       7.7838     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4395      1.00000
      2      -6.0271      1.00000
      3      -4.0424      1.00000
      4      -1.1487      1.00000
      5       1.7924      1.00000
      6       2.7509      0.32337
      7       4.0397     -0.00000
      8       4.7873     -0.00000
      9       5.6847     -0.00000
     10       5.9775     -0.00000
     11       6.6592     -0.00000
     12       7.7838     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5556      1.00000
      2      -4.1378      1.00000
      3      -2.1775      1.00000
      4      -0.6112      1.00000
      5       0.4170      1.00000
      6       1.3483      1.00000
      7       2.9296     -0.03302
      8       3.7652     -0.00000
      9       4.4591     -0.00000
     10       5.4406     -0.00000
     11       6.2205     -0.00000
     12       7.6428     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5556      1.00000
      2      -4.1378      1.00000
      3      -2.1775      1.00000
      4      -0.6112      1.00000
      5       0.4170      1.00000
      6       1.3483      1.00000
      7       2.9296     -0.03302
      8       3.7652     -0.00000
      9       4.4591     -0.00000
     10       5.4406     -0.00000
     11       6.2205     -0.00000
     12       7.6427     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5556      1.00000
      2      -4.1378      1.00000
      3      -2.1775      1.00000
      4      -0.6112      1.00000
      5       0.4170      1.00000
      6       1.3483      1.00000
      7       2.9296     -0.03302
      8       3.7652     -0.00000
      9       4.4591     -0.00000
     10       5.4406     -0.00000
     11       6.2205     -0.00000
     12       7.6426     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5556      1.00000
      2      -4.1378      1.00000
      3      -2.1775      1.00000
      4      -0.6112      1.00000
      5       0.4170      1.00000
      6       1.3483      1.00000
      7       2.9296     -0.03302
      8       3.7652     -0.00000
      9       4.4591     -0.00000
     10       5.4406     -0.00000
     11       6.2205     -0.00000
     12       7.6426     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5556      1.00000
      2      -4.1378      1.00000
      3      -2.1775      1.00000
      4      -0.6112      1.00000
      5       0.4170      1.00000
      6       1.3483      1.00000
      7       2.9296     -0.03302
      8       3.7652     -0.00000
      9       4.4591     -0.00000
     10       5.4406     -0.00000
     11       6.2205     -0.00000
     12       7.6427     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5556      1.00000
      2      -4.1378      1.00000
      3      -2.1775      1.00000
      4      -0.6112      1.00000
      5       0.4170      1.00000
      6       1.3483      1.00000
      7       2.9296     -0.03302
      8       3.7652     -0.00000
      9       4.4591     -0.00000
     10       5.4406     -0.00000
     11       6.2205     -0.00000
     12       7.6426     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2733      1.00000
      2      -3.2325      1.00000
      3      -1.8899      1.00000
      4      -1.8486      1.00000
      5      -0.2263      1.00000
      6       0.6587      1.00000
      7       2.9139     -0.02792
      8       3.1515     -0.00375
      9       4.3017     -0.00000
     10       5.6275     -0.00000
     11       5.9973     -0.00000
     12       6.4722     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2733      1.00000
      2      -3.2325      1.00000
      3      -1.8899      1.00000
      4      -1.8486      1.00000
      5      -0.2263      1.00000
      6       0.6587      1.00000
      7       2.9139     -0.02792
      8       3.1515     -0.00375
      9       4.3017     -0.00000
     10       5.6275     -0.00000
     11       5.9973     -0.00000
     12       6.4722     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2733      1.00000
      2      -3.2325      1.00000
      3      -1.8899      1.00000
      4      -1.8486      1.00000
      5      -0.2263      1.00000
      6       0.6587      1.00000
      7       2.9139     -0.02792
      8       3.1515     -0.00375
      9       4.3017     -0.00000
     10       5.6275     -0.00000
     11       5.9973     -0.00000
     12       6.4722     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7653      1.00000
      2      -4.3469      1.00000
      3      -2.3758      1.00000
      4       0.3522      1.00000
      5       1.5503      1.00000
      6       1.8427      1.00000
      7       3.0078     -0.02767
      8       3.2973     -0.00013
      9       4.0400     -0.00000
     10       4.7936     -0.00000
     11       5.6256     -0.00000
     12       7.3448     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7653      1.00000
      2      -4.3469      1.00000
      3      -2.3758      1.00000
      4       0.3522      1.00000
      5       1.5503      1.00000
      6       1.8427      1.00000
      7       3.0078     -0.02767
      8       3.2973     -0.00013
      9       4.0400     -0.00000
     10       4.7936     -0.00000
     11       5.6256     -0.00000
     12       7.3448     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7653      1.00000
      2      -4.3469      1.00000
      3      -2.3758      1.00000
      4       0.3522      1.00000
      5       1.5503      1.00000
      6       1.8427      1.00000
      7       3.0078     -0.02767
      8       3.2973     -0.00013
      9       4.0400     -0.00000
     10       4.7936     -0.00000
     11       5.6256     -0.00000
     12       7.3448     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6706      1.00000
      2      -2.2623      1.00000
      3      -1.1801      1.00000
      4      -0.4616      1.00000
      5       0.3053      1.00000
      6       1.2122      1.00000
      7       2.1256      1.00015
      8       2.2962      1.00657
      9       3.5567     -0.00000
     10       4.8099     -0.00000
     11       5.5075     -0.00000
     12       5.7777     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6706      1.00000
      2      -2.2623      1.00000
      3      -1.1801      1.00000
      4      -0.4616      1.00000
      5       0.3053      1.00000
      6       1.2122      1.00000
      7       2.1256      1.00015
      8       2.2962      1.00657
      9       3.5567     -0.00000
     10       4.8099     -0.00000
     11       5.5075     -0.00000
     12       5.7777     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6706      1.00000
      2      -2.2623      1.00000
      3      -1.1801      1.00000
      4      -0.4616      1.00000
      5       0.3053      1.00000
      6       1.2122      1.00000
      7       2.1256      1.00015
      8       2.2962      1.00657
      9       3.5567     -0.00000
     10       4.8099     -0.00000
     11       5.5075     -0.00000
     12       5.7777     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6706      1.00000
      2      -2.2623      1.00000
      3      -1.1801      1.00000
      4      -0.4616      1.00000
      5       0.3053      1.00000
      6       1.2122      1.00000
      7       2.1256      1.00015
      8       2.2962      1.00657
      9       3.5567     -0.00000
     10       4.8099     -0.00000
     11       5.5075     -0.00000
     12       5.7777     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6706      1.00000
      2      -2.2623      1.00000
      3      -1.1801      1.00000
      4      -0.4616      1.00000
      5       0.3053      1.00000
      6       1.2122      1.00000
      7       2.1256      1.00015
      8       2.2962      1.00657
      9       3.5567     -0.00000
     10       4.8099     -0.00000
     11       5.5075     -0.00000
     12       5.7777     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6706      1.00000
      2      -2.2623      1.00000
      3      -1.1801      1.00000
      4      -0.4616      1.00000
      5       0.3053      1.00000
      6       1.2122      1.00000
      7       2.1256      1.00015
      8       2.2962      1.00657
      9       3.5567     -0.00000
     10       4.8099     -0.00000
     11       5.5075     -0.00000
     12       5.7777     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4330      1.00000
      2      -1.3574      1.00000
      3      -1.3574      1.00000
      4      -0.0713      1.00000
      5      -0.0674      1.00000
      6      -0.0252      1.00000
      7       1.6595      1.00000
      8       1.6600      1.00000
      9       3.1406     -0.00455
     10       4.9342     -0.00000
     11       5.3226     -0.00000
     12       5.3252     -0.00000
 Fermi energy:         2.7075319721

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3991      1.00000
      2     -10.0065      1.00000
      3      -8.0369      1.00000
      4      -5.1549      1.00000
      5      -1.8865      1.00000
      6       2.1664      1.00043
      7       4.5274     -0.00000
      8       6.5300     -0.00000
      9       6.7293     -0.00000
     10      10.8439      0.00000
     11      10.8831      0.00000
     12      15.4897      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1911      1.00000
      2      -9.7977      1.00000
      3      -7.8269      1.00000
      4      -4.9406      1.00000
      5      -1.6770      1.00000
      6       2.3710      1.01911
      7       4.7046     -0.00000
      8       6.7027     -0.00000
      9       6.8980     -0.00000
     10      10.9789      0.00000
     11      11.0097      0.00000
     12      12.5898      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1911      1.00000
      2      -9.7977      1.00000
      3      -7.8269      1.00000
      4      -4.9406      1.00000
      5      -1.6770      1.00000
      6       2.3710      1.01911
      7       4.7046     -0.00000
      8       6.7027     -0.00000
      9       6.8980     -0.00000
     10      10.9789      0.00000
     11      11.0097      0.00000
     12      12.5898      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1911      1.00000
      2      -9.7977      1.00000
      3      -7.8269      1.00000
      4      -4.9406      1.00000
      5      -1.6770      1.00000
      6       2.3710      1.01911
      7       4.7046     -0.00000
      8       6.7027     -0.00000
      9       6.8980     -0.00000
     10      10.9789      0.00000
     11      11.0097      0.00000
     12      12.5898      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5669      1.00000
      2      -9.1707      1.00000
      3      -7.1965      1.00000
      4      -4.2990      1.00000
      5      -1.0510      1.00000
      6       2.9600     -0.03529
      7       5.2246     -0.00000
      8       7.1883     -0.00000
      9       7.3678     -0.00000
     10       9.0792      0.00000
     11      10.0735      0.00000
     12      11.4359      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5669      1.00000
      2      -9.1707      1.00000
      3      -7.1965      1.00000
      4      -4.2990      1.00000
      5      -1.0510      1.00000
      6       2.9600     -0.03529
      7       5.2246     -0.00000
      8       7.1883     -0.00000
      9       7.3678     -0.00000
     10       9.0792      0.00000
     11      10.0735      0.00000
     12      11.4359      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5669      1.00000
      2      -9.1707      1.00000
      3      -7.1965      1.00000
      4      -4.2990      1.00000
      5      -1.0510      1.00000
      6       2.9600     -0.03529
      7       5.2246     -0.00000
      8       7.1883     -0.00000
      9       7.3678     -0.00000
     10       9.0792      0.00000
     11      10.0735      0.00000
     12      11.4359      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5259      1.00000
      2      -8.1247      1.00000
      3      -6.1451      1.00000
      4      -3.2346      1.00000
      5      -0.0205      1.00000
      6       3.8043     -0.00000
      7       5.3738     -0.00000
      8       6.2452     -0.00000
      9       6.7482     -0.00000
     10       8.0980     -0.00000
     11       8.2402      0.00000
     12       8.6234      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5259      1.00000
      2      -8.1247      1.00000
      3      -6.1451      1.00000
      4      -3.2346      1.00000
      5      -0.0205      1.00000
      6       3.8043     -0.00000
      7       5.3738     -0.00000
      8       6.2452     -0.00000
      9       6.7482     -0.00000
     10       8.0980     -0.00000
     11       8.2402      0.00000
     12       8.6234      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5259      1.00000
      2      -8.1247      1.00000
      3      -6.1451      1.00000
      4      -3.2346      1.00000
      5      -0.0205      1.00000
      6       3.8043     -0.00000
      7       5.3738     -0.00000
      8       6.2452     -0.00000
      9       6.7482     -0.00000
     10       8.0980     -0.00000
     11       8.2402      0.00000
     12       8.6234      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0660      1.00000
      2      -6.6572      1.00000
      3      -4.6729      1.00000
      4      -1.7703      1.00000
      5       1.2095      1.00000
      6       2.1633      1.00040
      7       3.4693     -0.00000
      8       5.2367     -0.00000
      9       5.4401     -0.00000
     10       7.3849     -0.00000
     11       7.9124     -0.00000
     12       9.2714      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0660      1.00000
      2      -6.6572      1.00000
      3      -4.6729      1.00000
      4      -1.7703      1.00000
      5       1.2095      1.00000
      6       2.1633      1.00040
      7       3.4693     -0.00000
      8       5.2367     -0.00000
      9       5.4401     -0.00000
     10       7.3849     -0.00000
     11       7.9124     -0.00000
     12       9.2719      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0660      1.00000
      2      -6.6572      1.00000
      3      -4.6729      1.00000
      4      -1.7703      1.00000
      5       1.2095      1.00000
      6       2.1633      1.00040
      7       3.4693     -0.00000
      8       5.2367     -0.00000
      9       5.4401     -0.00000
     10       7.3849     -0.00000
     11       7.9124     -0.00000
     12       9.2722      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1836      1.00000
      2      -4.7680      1.00000
      3      -2.8006      1.00000
      4      -1.2266      1.00000
      5      -0.1827      1.00000
      6       0.7515      1.00000
      7       2.3816      1.02159
      8       3.3970     -0.00001
      9       5.1251     -0.00000
     10       6.9470     -0.00000
     11       7.9016     -0.00000
     12       8.9368      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1836      1.00000
      2      -4.7680      1.00000
      3      -2.8006      1.00000
      4      -1.2266      1.00000
      5      -0.1827      1.00000
      6       0.7515      1.00000
      7       2.3816      1.02159
      8       3.3970     -0.00001
      9       5.1251     -0.00000
     10       6.9470     -0.00000
     11       7.9016     -0.00000
     12       8.9346      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1836      1.00000
      2      -4.7680      1.00000
      3      -2.8006      1.00000
      4      -1.2266      1.00000
      5      -0.1827      1.00000
      6       0.7515      1.00000
      7       2.3816      1.02159
      8       3.3970     -0.00001
      9       5.1251     -0.00000
     10       6.9470     -0.00000
     11       7.9016     -0.00000
     12       8.9349      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8977      1.00000
      2      -3.8626      1.00000
      3      -2.5222      1.00000
      4      -2.4626      1.00000
      5      -0.8258      1.00000
      6       0.0375      1.00000
      7       2.4246      1.03114
      8       2.8010      0.15051
      9       5.2777     -0.00000
     10       5.7307     -0.00000
     11       8.5496      0.00000
     12       9.0737      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8977      1.00000
      2      -3.8626      1.00000
      3      -2.5222      1.00000
      4      -2.4626      1.00000
      5      -0.8258      1.00000
      6       0.0375      1.00000
      7       2.4246      1.03114
      8       2.8010      0.15051
      9       5.2777     -0.00000
     10       5.7307     -0.00000
     11       8.5496      0.00000
     12       9.0738      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8977      1.00000
      2      -3.8626      1.00000
      3      -2.5222      1.00000
      4      -2.4626      1.00000
      5      -0.8258      1.00000
      6       0.0375      1.00000
      7       2.4246      1.03114
      8       2.8010      0.15051
      9       5.2777     -0.00000
     10       5.7307     -0.00000
     11       8.5496      0.00000
     12       9.0737      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7750      1.00000
      2      -9.3798      1.00000
      3      -7.4067      1.00000
      4      -4.5127      1.00000
      5      -1.2592      1.00000
      6       2.7681      0.25939
      7       5.0542     -0.00000
      8       7.0402     -0.00000
      9       7.2232     -0.00000
     10      10.7091      0.00000
     11      10.7846      0.00000
     12      11.4159      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7750      1.00000
      2      -9.3798      1.00000
      3      -7.4067      1.00000
      4      -4.5127      1.00000
      5      -1.2592      1.00000
      6       2.7681      0.25939
      7       5.0542     -0.00000
      8       7.0402     -0.00000
      9       7.2232     -0.00000
     10      10.7091      0.00000
     11      10.7846      0.00000
     12      11.4153      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7750      1.00000
      2      -9.3798      1.00000
      3      -7.4067      1.00000
      4      -4.5127      1.00000
      5      -1.2592      1.00000
      6       2.7681      0.25939
      7       5.0542     -0.00000
      8       7.0402     -0.00000
      9       7.2232     -0.00000
     10      10.7091      0.00000
     11      10.7846      0.00000
     12      11.4178      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9424      1.00000
      2      -8.5433      1.00000
      3      -6.5658      1.00000
      4      -3.6594      1.00000
      5      -0.4293      1.00000
      6       3.5120     -0.00000
      7       5.7078     -0.00000
      8       7.1383     -0.00000
      9       7.7388     -0.00000
     10       8.1588     -0.00000
     11       8.5464      0.00000
     12       9.5409      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9424      1.00000
      2      -8.5433      1.00000
      3      -6.5658      1.00000
      4      -3.6594      1.00000
      5      -0.4293      1.00000
      6       3.5120     -0.00000
      7       5.7078     -0.00000
      8       7.1383     -0.00000
      9       7.7388     -0.00000
     10       8.1588     -0.00000
     11       8.5464      0.00000
     12       9.5409      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9424      1.00000
      2      -8.5433      1.00000
      3      -6.5658      1.00000
      4      -3.6594      1.00000
      5      -0.4293      1.00000
      6       3.5120     -0.00000
      7       5.7078     -0.00000
      8       7.1383     -0.00000
      9       7.7388     -0.00000
     10       8.1588     -0.00000
     11       8.5464      0.00000
     12       9.5409      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9424      1.00000
      2      -8.5433      1.00000
      3      -6.5658      1.00000
      4      -3.6594      1.00000
      5      -0.4293      1.00000
      6       3.5120     -0.00000
      7       5.7078     -0.00000
      8       7.1383     -0.00000
      9       7.7388     -0.00000
     10       8.1588     -0.00000
     11       8.5464      0.00000
     12       9.5409      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9424      1.00000
      2      -8.5433      1.00000
      3      -6.5658      1.00000
      4      -3.6594      1.00000
      5      -0.4293      1.00000
      6       3.5120     -0.00000
      7       5.7078     -0.00000
      8       7.1383     -0.00000
      9       7.7388     -0.00000
     10       8.1588     -0.00000
     11       8.5464      0.00000
     12       9.5409      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9424      1.00000
      2      -8.5433      1.00000
      3      -6.5658      1.00000
      4      -3.6594      1.00000
      5      -0.4293      1.00000
      6       3.5120     -0.00000
      7       5.7078     -0.00000
      8       7.1383     -0.00000
      9       7.7388     -0.00000
     10       8.1588     -0.00000
     11       8.5464      0.00000
     12       9.5409      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6921      1.00000
      2      -7.2865      1.00000
      3      -5.3035      1.00000
      4      -2.3902      1.00000
      5       0.7775      1.00000
      6       3.6235     -0.00000
      7       4.7571     -0.00000
      8       5.3642     -0.00000
      9       6.7202     -0.00000
     10       7.0863     -0.00000
     11       8.1899      0.00000
     12       8.9135      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6921      1.00000
      2      -7.2865      1.00000
      3      -5.3035      1.00000
      4      -2.3902      1.00000
      5       0.7775      1.00000
      6       3.6235     -0.00000
      7       4.7571     -0.00000
      8       5.3642     -0.00000
      9       6.7202     -0.00000
     10       7.0863     -0.00000
     11       8.1899      0.00000
     12       8.9135      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6921      1.00000
      2      -7.2865      1.00000
      3      -5.3035      1.00000
      4      -2.3902      1.00000
      5       0.7775      1.00000
      6       3.6235     -0.00000
      7       4.7571     -0.00000
      8       5.3642     -0.00000
      9       6.7202     -0.00000
     10       7.0863     -0.00000
     11       8.1899      0.00000
     12       8.9135      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6921      1.00000
      2      -7.2865      1.00000
      3      -5.3035      1.00000
      4      -2.3902      1.00000
      5       0.7775      1.00000
      6       3.6235     -0.00000
      7       4.7571     -0.00000
      8       5.3642     -0.00000
      9       6.7202     -0.00000
     10       7.0863     -0.00000
     11       8.1899      0.00000
     12       8.9135      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6921      1.00000
      2      -7.2865      1.00000
      3      -5.3035      1.00000
      4      -2.3902      1.00000
      5       0.7775      1.00000
      6       3.6235     -0.00000
      7       4.7571     -0.00000
      8       5.3642     -0.00000
      9       6.7202     -0.00000
     10       7.0863     -0.00000
     11       8.1899      0.00000
     12       8.9135      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6921      1.00000
      2      -7.2865      1.00000
      3      -5.3035      1.00000
      4      -2.3902      1.00000
      5       0.7775      1.00000
      6       3.6235     -0.00000
      7       4.7571     -0.00000
      8       5.3642     -0.00000
      9       6.7202     -0.00000
     10       7.0863     -0.00000
     11       8.1899      0.00000
     12       8.9135      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0210      1.00000
      2      -5.6073      1.00000
      3      -3.6252      1.00000
      4      -0.7983      1.00000
      5       0.5000      1.00000
      6       1.9362      1.00000
      7       2.7147      0.47204
      8       3.9514     -0.00000
      9       6.0674     -0.00000
     10       6.6552     -0.00000
     11       7.6119     -0.00000
     12       8.3167      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0210      1.00000
      2      -5.6073      1.00000
      3      -3.6252      1.00000
      4      -0.7983      1.00000
      5       0.5000      1.00000
      6       1.9362      1.00000
      7       2.7147      0.47204
      8       3.9514     -0.00000
      9       6.0674     -0.00000
     10       6.6552     -0.00000
     11       7.6119     -0.00000
     12       8.3167      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0210      1.00000
      2      -5.6073      1.00000
      3      -3.6252      1.00000
      4      -0.7983      1.00000
      5       0.5000      1.00000
      6       1.9362      1.00000
      7       2.7147      0.47204
      8       3.9514     -0.00000
      9       6.0674     -0.00000
     10       6.6552     -0.00000
     11       7.6119     -0.00000
     12       8.3167      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0210      1.00000
      2      -5.6073      1.00000
      3      -3.6252      1.00000
      4      -0.7983      1.00000
      5       0.5000      1.00000
      6       1.9362      1.00000
      7       2.7147      0.47204
      8       3.9514     -0.00000
      9       6.0674     -0.00000
     10       6.6552     -0.00000
     11       7.6119     -0.00000
     12       8.3167      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0210      1.00000
      2      -5.6073      1.00000
      3      -3.6252      1.00000
      4      -0.7983      1.00000
      5       0.5000      1.00000
      6       1.9362      1.00000
      7       2.7147      0.47204
      8       3.9514     -0.00000
      9       6.0674     -0.00000
     10       6.6552     -0.00000
     11       7.6119     -0.00000
     12       8.3167      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0210      1.00000
      2      -5.6073      1.00000
      3      -3.6252      1.00000
      4      -0.7983      1.00000
      5       0.5000      1.00000
      6       1.9362      1.00000
      7       2.7147      0.47204
      8       3.9514     -0.00000
      9       6.0674     -0.00000
     10       6.6552     -0.00000
     11       7.6119     -0.00000
     12       8.3167      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9266      1.00000
      2      -3.5135      1.00000
      3      -2.4247      1.00000
      4      -1.6673      1.00000
      5      -0.9144      1.00000
      6       0.9844      1.00000
      7       1.7478      1.00000
      8       3.9523     -0.00000
      9       4.5238     -0.00000
     10       6.7187     -0.00000
     11       7.1599     -0.00000
     12       8.0721     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9266      1.00000
      2      -3.5135      1.00000
      3      -2.4247      1.00000
      4      -1.6673      1.00000
      5      -0.9144      1.00000
      6       0.9844      1.00000
      7       1.7478      1.00000
      8       3.9523     -0.00000
      9       4.5238     -0.00000
     10       6.7187     -0.00000
     11       7.1599     -0.00000
     12       8.0721     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9266      1.00000
      2      -3.5135      1.00000
      3      -2.4247      1.00000
      4      -1.6673      1.00000
      5      -0.9144      1.00000
      6       0.9844      1.00000
      7       1.7478      1.00000
      8       3.9523     -0.00000
      9       4.5238     -0.00000
     10       6.7187     -0.00000
     11       7.1599     -0.00000
     12       8.0721     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9266      1.00000
      2      -3.5135      1.00000
      3      -2.4247      1.00000
      4      -1.6673      1.00000
      5      -0.9144      1.00000
      6       0.9844      1.00000
      7       1.7478      1.00000
      8       3.9523     -0.00000
      9       4.5238     -0.00000
     10       6.7187     -0.00000
     11       7.1599     -0.00000
     12       8.0721     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9266      1.00000
      2      -3.5135      1.00000
      3      -2.4247      1.00000
      4      -1.6673      1.00000
      5      -0.9144      1.00000
      6       0.9844      1.00000
      7       1.7478      1.00000
      8       3.9523     -0.00000
      9       4.5238     -0.00000
     10       6.7187     -0.00000
     11       7.1599     -0.00000
     12       8.0721     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9266      1.00000
      2      -3.5135      1.00000
      3      -2.4247      1.00000
      4      -1.6673      1.00000
      5      -0.9144      1.00000
      6       0.9844      1.00000
      7       1.7478      1.00000
      8       3.9523     -0.00000
      9       4.5238     -0.00000
     10       6.7187     -0.00000
     11       7.1599     -0.00000
     12       8.0721     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9007      1.00000
      2      -7.4961      1.00000
      3      -5.5138      1.00000
      4      -2.5995      1.00000
      5       0.5896      1.00000
      6       4.2825     -0.00000
      7       5.7063     -0.00000
      8       6.1617     -0.00000
      9       6.8378     -0.00000
     10       7.1920     -0.00000
     11       7.3273     -0.00000
     12       8.7102      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.9007      1.00000
      2      -7.4961      1.00000
      3      -5.5138      1.00000
      4      -2.5995      1.00000
      5       0.5896      1.00000
      6       4.2825     -0.00000
      7       5.7063     -0.00000
      8       6.1617     -0.00000
      9       6.8378     -0.00000
     10       7.1920     -0.00000
     11       7.3273     -0.00000
     12       8.7102      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9007      1.00000
      2      -7.4961      1.00000
      3      -5.5138      1.00000
      4      -2.5995      1.00000
      5       0.5896      1.00000
      6       4.2825     -0.00000
      7       5.7063     -0.00000
      8       6.1617     -0.00000
      9       6.8378     -0.00000
     10       7.1920     -0.00000
     11       7.3273     -0.00000
     12       8.7102      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4395      1.00000
      2      -6.0271      1.00000
      3      -4.0424      1.00000
      4      -1.1487      1.00000
      5       1.7924      1.00000
      6       2.7509      0.32337
      7       4.0397     -0.00000
      8       4.7873     -0.00000
      9       5.6847     -0.00000
     10       5.9775     -0.00000
     11       6.6592     -0.00000
     12       7.7838     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4395      1.00000
      2      -6.0271      1.00000
      3      -4.0424      1.00000
      4      -1.1487      1.00000
      5       1.7924      1.00000
      6       2.7509      0.32337
      7       4.0397     -0.00000
      8       4.7873     -0.00000
      9       5.6847     -0.00000
     10       5.9775     -0.00000
     11       6.6592     -0.00000
     12       7.7838     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4395      1.00000
      2      -6.0271      1.00000
      3      -4.0424      1.00000
      4      -1.1487      1.00000
      5       1.7924      1.00000
      6       2.7509      0.32337
      7       4.0397     -0.00000
      8       4.7873     -0.00000
      9       5.6847     -0.00000
     10       5.9775     -0.00000
     11       6.6592     -0.00000
     12       7.7838     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4395      1.00000
      2      -6.0271      1.00000
      3      -4.0424      1.00000
      4      -1.1487      1.00000
      5       1.7924      1.00000
      6       2.7509      0.32337
      7       4.0397     -0.00000
      8       4.7873     -0.00000
      9       5.6847     -0.00000
     10       5.9775     -0.00000
     11       6.6592     -0.00000
     12       7.7838     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4395      1.00000
      2      -6.0271      1.00000
      3      -4.0424      1.00000
      4      -1.1487      1.00000
      5       1.7924      1.00000
      6       2.7509      0.32337
      7       4.0397     -0.00000
      8       4.7873     -0.00000
      9       5.6847     -0.00000
     10       5.9775     -0.00000
     11       6.6592     -0.00000
     12       7.7838     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4395      1.00000
      2      -6.0271      1.00000
      3      -4.0424      1.00000
      4      -1.1487      1.00000
      5       1.7924      1.00000
      6       2.7509      0.32337
      7       4.0397     -0.00000
      8       4.7873     -0.00000
      9       5.6847     -0.00000
     10       5.9775     -0.00000
     11       6.6592     -0.00000
     12       7.7838     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5556      1.00000
      2      -4.1378      1.00000
      3      -2.1775      1.00000
      4      -0.6112      1.00000
      5       0.4170      1.00000
      6       1.3483      1.00000
      7       2.9296     -0.03302
      8       3.7652     -0.00000
      9       4.4591     -0.00000
     10       5.4406     -0.00000
     11       6.2205     -0.00000
     12       7.6428     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5556      1.00000
      2      -4.1378      1.00000
      3      -2.1775      1.00000
      4      -0.6112      1.00000
      5       0.4170      1.00000
      6       1.3483      1.00000
      7       2.9296     -0.03302
      8       3.7652     -0.00000
      9       4.4591     -0.00000
     10       5.4406     -0.00000
     11       6.2205     -0.00000
     12       7.6428     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5556      1.00000
      2      -4.1378      1.00000
      3      -2.1775      1.00000
      4      -0.6112      1.00000
      5       0.4170      1.00000
      6       1.3483      1.00000
      7       2.9296     -0.03302
      8       3.7652     -0.00000
      9       4.4591     -0.00000
     10       5.4406     -0.00000
     11       6.2205     -0.00000
     12       7.6429     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5556      1.00000
      2      -4.1378      1.00000
      3      -2.1775      1.00000
      4      -0.6112      1.00000
      5       0.4170      1.00000
      6       1.3483      1.00000
      7       2.9296     -0.03302
      8       3.7652     -0.00000
      9       4.4591     -0.00000
     10       5.4406     -0.00000
     11       6.2205     -0.00000
     12       7.6429     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5556      1.00000
      2      -4.1378      1.00000
      3      -2.1775      1.00000
      4      -0.6112      1.00000
      5       0.4170      1.00000
      6       1.3483      1.00000
      7       2.9296     -0.03302
      8       3.7652     -0.00000
      9       4.4591     -0.00000
     10       5.4406     -0.00000
     11       6.2205     -0.00000
     12       7.6429     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5556      1.00000
      2      -4.1378      1.00000
      3      -2.1775      1.00000
      4      -0.6112      1.00000
      5       0.4170      1.00000
      6       1.3483      1.00000
      7       2.9296     -0.03302
      8       3.7652     -0.00000
      9       4.4591     -0.00000
     10       5.4406     -0.00000
     11       6.2205     -0.00000
     12       7.6429     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2733      1.00000
      2      -3.2325      1.00000
      3      -1.8899      1.00000
      4      -1.8486      1.00000
      5      -0.2263      1.00000
      6       0.6587      1.00000
      7       2.9139     -0.02792
      8       3.1515     -0.00375
      9       4.3017     -0.00000
     10       5.6275     -0.00000
     11       5.9973     -0.00000
     12       6.4722     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2733      1.00000
      2      -3.2325      1.00000
      3      -1.8899      1.00000
      4      -1.8486      1.00000
      5      -0.2263      1.00000
      6       0.6587      1.00000
      7       2.9139     -0.02792
      8       3.1515     -0.00375
      9       4.3017     -0.00000
     10       5.6275     -0.00000
     11       5.9973     -0.00000
     12       6.4722     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2733      1.00000
      2      -3.2325      1.00000
      3      -1.8899      1.00000
      4      -1.8486      1.00000
      5      -0.2263      1.00000
      6       0.6587      1.00000
      7       2.9139     -0.02792
      8       3.1515     -0.00375
      9       4.3017     -0.00000
     10       5.6275     -0.00000
     11       5.9973     -0.00000
     12       6.4722     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7653      1.00000
      2      -4.3469      1.00000
      3      -2.3758      1.00000
      4       0.3522      1.00000
      5       1.5503      1.00000
      6       1.8427      1.00000
      7       3.0078     -0.02767
      8       3.2973     -0.00013
      9       4.0400     -0.00000
     10       4.7936     -0.00000
     11       5.6256     -0.00000
     12       7.3448     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7653      1.00000
      2      -4.3469      1.00000
      3      -2.3758      1.00000
      4       0.3522      1.00000
      5       1.5503      1.00000
      6       1.8427      1.00000
      7       3.0078     -0.02767
      8       3.2973     -0.00013
      9       4.0400     -0.00000
     10       4.7936     -0.00000
     11       5.6256     -0.00000
     12       7.3448     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7653      1.00000
      2      -4.3469      1.00000
      3      -2.3758      1.00000
      4       0.3522      1.00000
      5       1.5503      1.00000
      6       1.8427      1.00000
      7       3.0078     -0.02767
      8       3.2973     -0.00013
      9       4.0400     -0.00000
     10       4.7936     -0.00000
     11       5.6256     -0.00000
     12       7.3448     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6706      1.00000
      2      -2.2623      1.00000
      3      -1.1801      1.00000
      4      -0.4616      1.00000
      5       0.3053      1.00000
      6       1.2122      1.00000
      7       2.1256      1.00015
      8       2.2962      1.00657
      9       3.5567     -0.00000
     10       4.8099     -0.00000
     11       5.5075     -0.00000
     12       5.7777     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6706      1.00000
      2      -2.2623      1.00000
      3      -1.1801      1.00000
      4      -0.4616      1.00000
      5       0.3053      1.00000
      6       1.2122      1.00000
      7       2.1256      1.00015
      8       2.2962      1.00657
      9       3.5567     -0.00000
     10       4.8099     -0.00000
     11       5.5075     -0.00000
     12       5.7777     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6706      1.00000
      2      -2.2623      1.00000
      3      -1.1801      1.00000
      4      -0.4616      1.00000
      5       0.3053      1.00000
      6       1.2122      1.00000
      7       2.1256      1.00015
      8       2.2962      1.00657
      9       3.5567     -0.00000
     10       4.8099     -0.00000
     11       5.5075     -0.00000
     12       5.7777     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6706      1.00000
      2      -2.2623      1.00000
      3      -1.1801      1.00000
      4      -0.4616      1.00000
      5       0.3053      1.00000
      6       1.2122      1.00000
      7       2.1256      1.00015
      8       2.2962      1.00657
      9       3.5567     -0.00000
     10       4.8099     -0.00000
     11       5.5075     -0.00000
     12       5.7777     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6706      1.00000
      2      -2.2623      1.00000
      3      -1.1801      1.00000
      4      -0.4616      1.00000
      5       0.3053      1.00000
      6       1.2122      1.00000
      7       2.1256      1.00015
      8       2.2962      1.00657
      9       3.5567     -0.00000
     10       4.8099     -0.00000
     11       5.5075     -0.00000
     12       5.7777     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6706      1.00000
      2      -2.2623      1.00000
      3      -1.1801      1.00000
      4      -0.4616      1.00000
      5       0.3053      1.00000
      6       1.2122      1.00000
      7       2.1256      1.00015
      8       2.2962      1.00657
      9       3.5567     -0.00000
     10       4.8099     -0.00000
     11       5.5075     -0.00000
     12       5.7777     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4330      1.00000
      2      -1.3574      1.00000
      3      -1.3574      1.00000
      4      -0.0713      1.00000
      5      -0.0674      1.00000
      6      -0.0252      1.00000
      7       1.6595      1.00000
      8       1.6600      1.00000
      9       3.1406     -0.00455
     10       4.9342     -0.00000
     11       5.3226     -0.00000
     12       5.3252     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.085  13.802   0.000  -0.002   0.000   0.000  -0.007   0.000
 13.802  23.556   0.000  -0.004   0.000   0.000  -0.011   0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.011  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.085  13.802  -0.000  -0.002  -0.000  -0.000  -0.007  -0.000
 13.802  23.556  -0.000  -0.004  -0.000  -0.000  -0.011  -0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000  -0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.011  -0.000   5.471  -0.000  -0.000  15.782  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
116.112 -62.017   0.000  -0.182   0.000  -0.000  -0.008  -0.000
-62.017  33.125  -0.000   0.088  -0.000   0.000   0.006   0.000
  0.000  -0.000   2.111   0.000  -0.000  -0.327   0.000   0.000
 -0.182   0.088   0.000   1.665  -0.000   0.000  -0.256   0.000
  0.000  -0.000  -0.000  -0.000   2.111   0.000   0.000  -0.327
 -0.000   0.000  -0.327   0.000   0.000   0.051  -0.000  -0.000
 -0.008   0.006   0.000  -0.256   0.000  -0.000   0.039  -0.000
 -0.000   0.000   0.000   0.000  -0.327  -0.000  -0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0014: real time      0.0015
    FORHF :  cpu time    266.1319: real time    268.0226
    FORNL :  cpu time      0.3720: real time      0.3772
    FORCOR:  cpu time      1.8791: real time      1.8898
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.600E-06 -.192E-06 0.157E+03   0.490E-13 0.291E-13 -.156E+03   -.638E-06 0.172E-06 -.111E+01
   0.254E-06 -.172E-05 0.535E+02   -.155E-12 -.918E-13 -.533E+02   -.618E-06 0.161E-05 -.189E+00
   0.188E-05 -.405E-06 -.536E+02   0.153E-12 0.962E-13 0.534E+02   -.189E-05 0.654E-06 0.216E+00
   0.512E-06 -.933E-06 -.157E+03   -.463E-13 -.286E-13 0.156E+03   -.459E-06 0.893E-06 0.110E+01
 -----------------------------------------------------------------------------------------------
   0.333E-05 -.350E-05 -.656E-02   0.721E-15 0.484E-14 0.000E+00   -.361E-05 0.332E-05 0.116E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000     -0.000000      0.021053
      1.42873      0.82488      2.34294        -0.000000     -0.000000      0.007858
      2.85746      1.64976      4.61583        -0.000000      0.000000      0.003282
      0.00000      0.00000      6.96239         0.000001      0.000000     -0.032193
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.006217


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.94519403 eV

  energy  without entropy=      -10.94154235  energy(sigma->0) =      -10.94397681
 
 d Force = 0.1197299E-03[ 0.122E-04, 0.227E-03]  d Energy = 0.1178592E-03 0.187E-05
 d Force =-0.5654075E+00[-0.566E+00,-0.564E+00]  d Ewald  =-0.5654074E+00-0.269E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.8670: real time      1.8779


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.535E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.5541
 eigenvalue spectrum of G is  3.5541


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0055: real time      0.0529
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0495: real time      0.0498
    POTLOK:  cpu time      1.8706: real time      1.8817
    EDDIAG:  cpu time    323.3473: real time    325.9982
    CHARGE:  cpu time      0.2015: real time      0.2031
 writing wavefunctions
     LOOP+:  cpu time   4156.8059: real time   4191.2816


--------------------------------------- Iteration     31(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6493
    SETDIJ:  cpu time      1.2325: real time      1.2378
    TRIAL :  cpu time    321.1736: real time    323.7874
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2028: real time      0.2045
    --------------------------------------------
      LOOP:  cpu time    323.2625: real time    325.8898

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2784602E-03  (-0.1259144E-03)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0008785 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.46107578
  -Hartree energ DENC   =      -517.93588506
  -exchange      EXHF   =        26.56024164
  -V(xc)+E(xc)   XCENC  =       -66.86914565
  PAW double counting   =     81247.78808237   -81167.02591783
  entropy T*S    EENTRO =        -0.00364186
  eigenvalues    EBANDS =       -34.82914863
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94490680 eV

  energy without entropy =      -10.94126494  energy(sigma->0) =      -10.94369284
  exchange ACFDT corr.  =        -0.00476211  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6441: real time      0.6498
    SETDIJ:  cpu time      1.2306: real time      1.2359
    TRIAL :  cpu time    322.0786: real time    324.7162
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2025: real time      0.2043
    --------------------------------------------
      LOOP:  cpu time    324.1595: real time    326.8099

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1050916E-03  (-0.1125670E-03)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0008784 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.46107578
  -Hartree energ DENC   =      -517.93285464
  -exchange      EXHF   =        26.56025378
  -V(xc)+E(xc)   XCENC  =       -66.86913469
  PAW double counting   =     81247.53009395   -81166.76790927
  entropy T*S    EENTRO =        -0.00364063
  eigenvalues    EBANDS =       -34.83232810
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94501189 eV

  energy without entropy =      -10.94137126  energy(sigma->0) =      -10.94379835
  exchange ACFDT corr.  =        -0.00476071  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6437: real time      0.6493
    SETDIJ:  cpu time      1.2333: real time      1.2386
    TRIAL :  cpu time    321.7873: real time    324.4282
    CORREC:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.2020: real time      0.2038
    --------------------------------------------
      LOOP:  cpu time    323.8703: real time    326.5239

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9052918E-04  (-0.6919786E-04)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0008779 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.46107578
  -Hartree energ DENC   =      -517.93406659
  -exchange      EXHF   =        26.56027896
  -V(xc)+E(xc)   XCENC  =       -66.86911922
  PAW double counting   =     81247.40397496   -81166.64179035
  entropy T*S    EENTRO =        -0.00363929
  eigenvalues    EBANDS =       -34.83124850
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94510242 eV

  energy without entropy =      -10.94146312  energy(sigma->0) =      -10.94388932
  exchange ACFDT corr.  =        -0.00475920  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6442: real time      0.6498
    SETDIJ:  cpu time      1.2323: real time      1.2376
    TRIAL :  cpu time    321.6195: real time    324.2691
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2020: real time      0.2038
    --------------------------------------------
      LOOP:  cpu time    323.7017: real time    326.3641

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5241470E-04  (-0.3346053E-04)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0008769 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.46107578
  -Hartree energ DENC   =      -517.93974127
  -exchange      EXHF   =        26.56030584
  -V(xc)+E(xc)   XCENC  =       -66.86910402
  PAW double counting   =     81248.07068993   -81167.30851034
  entropy T*S    EENTRO =        -0.00363831
  eigenvalues    EBANDS =       -34.82566463
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94515483 eV

  energy without entropy =      -10.94151653  energy(sigma->0) =      -10.94394207
  exchange ACFDT corr.  =        -0.00475826  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6432: real time      0.6489
    SETDIJ:  cpu time      1.2341: real time      1.2395
    TRIAL :  cpu time    321.8398: real time    324.4996
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2024: real time      0.2041
    --------------------------------------------
      LOOP:  cpu time    323.9231: real time    326.5957

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2513164E-04  (-0.1632118E-04)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0008756 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.46107578
  -Hartree energ DENC   =      -517.94446022
  -exchange      EXHF   =        26.56030718
  -V(xc)+E(xc)   XCENC  =       -66.86910067
  PAW double counting   =     81249.37441009   -81168.61223286
  entropy T*S    EENTRO =        -0.00363779
  eigenvalues    EBANDS =       -34.82097411
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94517997 eV

  energy without entropy =      -10.94154217  energy(sigma->0) =      -10.94396737
  exchange ACFDT corr.  =        -0.00475788  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6494
    SETDIJ:  cpu time      1.2359: real time      1.2416
    TRIAL :  cpu time    321.7557: real time    324.4018
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2022: real time      0.2040
    --------------------------------------------
      LOOP:  cpu time    323.8411: real time    326.5006

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1159153E-04  (-0.6683112E-05)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0008746 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.46107578
  -Hartree energ DENC   =      -517.94455542
  -exchange      EXHF   =        26.56027793
  -V(xc)+E(xc)   XCENC  =       -66.86910806
  PAW double counting   =     81250.82480623   -81170.06262110
  entropy T*S    EENTRO =        -0.00363759
  eigenvalues    EBANDS =       -34.82086228
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94519156 eV

  energy without entropy =      -10.94155397  energy(sigma->0) =      -10.94397903
  exchange ACFDT corr.  =        -0.00475778  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6439: real time      0.6501
    SETDIJ:  cpu time      1.2341: real time      1.2395
    TRIAL :  cpu time    322.2731: real time    324.9241
    CORREC:  cpu time      0.0032: real time      0.0032
    EDDIAG:  cpu time    323.3591: real time    326.0584
    CHARGE:  cpu time      0.2019: real time      0.2037
    --------------------------------------------
      LOOP:  cpu time    647.7158: real time    653.0796

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4733360E-05  (-0.3486629E-05)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0008738 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.46107578
  -Hartree energ DENC   =      -517.94145311
  -exchange      EXHF   =        26.56022131
  -V(xc)+E(xc)   XCENC  =       -66.86911923
  PAW double counting   =     81252.05997338   -81171.29777969
  entropy T*S    EENTRO =        -0.00363747
  eigenvalues    EBANDS =       -34.82393018
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94519629 eV

  energy without entropy =      -10.94155882  energy(sigma->0) =      -10.94398380
  exchange ACFDT corr.  =        -0.00475773  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   1.1289


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4450       2 -70.3435       3 -70.3458       4 -70.4476
 
 
 
 E-fermi :   2.7078     XC(G=0):  -4.7708     alpha+bet : -8.1680

 Fermi energy:         2.7078278377

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3989      1.00000
      2     -10.0083      1.00000
      3      -8.0363      1.00000
      4      -5.1554      1.00000
      5      -1.8868      1.00000
      6       2.1659      1.00043
      7       4.5280     -0.00000
      8       6.5300     -0.00000
      9       6.7301     -0.00000
     10      10.8447      0.00000
     11      10.8830      0.00000
     12      15.4921      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1909      1.00000
      2      -9.7994      1.00000
      3      -7.8263      1.00000
      4      -4.9410      1.00000
      5      -1.6772      1.00000
      6       2.3705      1.01913
      7       4.7052     -0.00000
      8       6.7027     -0.00000
      9       6.8988     -0.00000
     10      10.9793      0.00000
     11      11.0100      0.00000
     12      12.5900      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1909      1.00000
      2      -9.7994      1.00000
      3      -7.8263      1.00000
      4      -4.9410      1.00000
      5      -1.6772      1.00000
      6       2.3705      1.01913
      7       4.7052     -0.00000
      8       6.7027     -0.00000
      9       6.8988     -0.00000
     10      10.9793      0.00000
     11      11.0100      0.00000
     12      12.5900      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1909      1.00000
      2      -9.7994      1.00000
      3      -7.8263      1.00000
      4      -4.9410      1.00000
      5      -1.6772      1.00000
      6       2.3705      1.01913
      7       4.7052     -0.00000
      8       6.7027     -0.00000
      9       6.8988     -0.00000
     10      10.9793      0.00000
     11      11.0100      0.00000
     12      12.5900      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5667      1.00000
      2      -9.1725      1.00000
      3      -7.1959      1.00000
      4      -4.2995      1.00000
      5      -1.0512      1.00000
      6       2.9595     -0.03529
      7       5.2251     -0.00000
      8       7.1883     -0.00000
      9       7.3685     -0.00000
     10       9.0797      0.00000
     11      10.0718      0.00000
     12      11.4357      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5667      1.00000
      2      -9.1725      1.00000
      3      -7.1959      1.00000
      4      -4.2995      1.00000
      5      -1.0512      1.00000
      6       2.9595     -0.03529
      7       5.2251     -0.00000
      8       7.1883     -0.00000
      9       7.3685     -0.00000
     10       9.0797      0.00000
     11      10.0718      0.00000
     12      11.4357      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5667      1.00000
      2      -9.1725      1.00000
      3      -7.1959      1.00000
      4      -4.2995      1.00000
      5      -1.0512      1.00000
      6       2.9595     -0.03529
      7       5.2251     -0.00000
      8       7.1883     -0.00000
      9       7.3685     -0.00000
     10       9.0797      0.00000
     11      10.0718      0.00000
     12      11.4357      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5256      1.00000
      2      -8.1264      1.00000
      3      -6.1445      1.00000
      4      -3.2351      1.00000
      5      -0.0208      1.00000
      6       3.8039     -0.00000
      7       5.3739     -0.00000
      8       6.2460     -0.00000
      9       6.7464     -0.00000
     10       8.0983     -0.00000
     11       8.2407      0.00000
     12       8.6238      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5256      1.00000
      2      -8.1264      1.00000
      3      -6.1445      1.00000
      4      -3.2351      1.00000
      5      -0.0208      1.00000
      6       3.8039     -0.00000
      7       5.3739     -0.00000
      8       6.2460     -0.00000
      9       6.7464     -0.00000
     10       8.0983     -0.00000
     11       8.2407      0.00000
     12       8.6238      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5256      1.00000
      2      -8.1264      1.00000
      3      -6.1445      1.00000
      4      -3.2351      1.00000
      5      -0.0208      1.00000
      6       3.8039     -0.00000
      7       5.3739     -0.00000
      8       6.2460     -0.00000
      9       6.7464     -0.00000
     10       8.0983     -0.00000
     11       8.2407      0.00000
     12       8.6238      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0657      1.00000
      2      -6.6590      1.00000
      3      -4.6723      1.00000
      4      -1.7707      1.00000
      5       1.2093      1.00000
      6       2.1636      1.00041
      7       3.4675     -0.00000
      8       5.2371     -0.00000
      9       5.4397     -0.00000
     10       7.3855     -0.00000
     11       7.9120     -0.00000
     12       9.2722      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0657      1.00000
      2      -6.6590      1.00000
      3      -4.6723      1.00000
      4      -1.7707      1.00000
      5       1.2093      1.00000
      6       2.1636      1.00041
      7       3.4675     -0.00000
      8       5.2371     -0.00000
      9       5.4397     -0.00000
     10       7.3855     -0.00000
     11       7.9120     -0.00000
     12       9.2755      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0657      1.00000
      2      -6.6590      1.00000
      3      -4.6723      1.00000
      4      -1.7707      1.00000
      5       1.2093      1.00000
      6       2.1636      1.00041
      7       3.4675     -0.00000
      8       5.2371     -0.00000
      9       5.4397     -0.00000
     10       7.3855     -0.00000
     11       7.9120     -0.00000
     12       9.2896      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1833      1.00000
      2      -4.7698      1.00000
      3      -2.8000      1.00000
      4      -1.2262      1.00000
      5      -0.1839      1.00000
      6       0.7506      1.00000
      7       2.3821      1.02173
      8       3.3968     -0.00001
      9       5.1246     -0.00000
     10       6.9464     -0.00000
     11       7.9014     -0.00000
     12       8.9444      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1833      1.00000
      2      -4.7698      1.00000
      3      -2.8000      1.00000
      4      -1.2262      1.00000
      5      -0.1839      1.00000
      6       0.7506      1.00000
      7       2.3821      1.02173
      8       3.3968     -0.00001
      9       5.1246     -0.00000
     10       6.9464     -0.00000
     11       7.9014     -0.00000
     12       8.9359      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1833      1.00000
      2      -4.7698      1.00000
      3      -2.8000      1.00000
      4      -1.2262      1.00000
      5      -0.1839      1.00000
      6       0.7506      1.00000
      7       2.3821      1.02173
      8       3.3968     -0.00001
      9       5.1246     -0.00000
     10       6.9464     -0.00000
     11       7.9014     -0.00000
     12       8.9352      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8976      1.00000
      2      -3.8620      1.00000
      3      -2.5242      1.00000
      4      -2.4642      1.00000
      5      -0.8253      1.00000
      6       0.0382      1.00000
      7       2.4242      1.03108
      8       2.8007      0.15052
      9       5.2775     -0.00000
     10       5.7304     -0.00000
     11       8.5491      0.00000
     12       9.0736      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8976      1.00000
      2      -3.8620      1.00000
      3      -2.5242      1.00000
      4      -2.4642      1.00000
      5      -0.8253      1.00000
      6       0.0382      1.00000
      7       2.4242      1.03108
      8       2.8007      0.15052
      9       5.2775     -0.00000
     10       5.7304     -0.00000
     11       8.5491      0.00000
     12       9.0739      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8976      1.00000
      2      -3.8620      1.00000
      3      -2.5242      1.00000
      4      -2.4642      1.00000
      5      -0.8253      1.00000
      6       0.0382      1.00000
      7       2.4242      1.03108
      8       2.8007      0.15052
      9       5.2775     -0.00000
     10       5.7304     -0.00000
     11       8.5491      0.00000
     12       9.0734      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7748      1.00000
      2      -9.3815      1.00000
      3      -7.4061      1.00000
      4      -4.5131      1.00000
      5      -1.2595      1.00000
      6       2.7676      0.25925
      7       5.0548     -0.00000
      8       7.0402     -0.00000
      9       7.2240     -0.00000
     10      10.7097      0.00000
     11      10.7849      0.00000
     12      11.4138      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7748      1.00000
      2      -9.3815      1.00000
      3      -7.4061      1.00000
      4      -4.5131      1.00000
      5      -1.2595      1.00000
      6       2.7676      0.25925
      7       5.0548     -0.00000
      8       7.0402     -0.00000
      9       7.2240     -0.00000
     10      10.7097      0.00000
     11      10.7849      0.00000
     12      11.4161      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7748      1.00000
      2      -9.3815      1.00000
      3      -7.4061      1.00000
      4      -4.5131      1.00000
      5      -1.2595      1.00000
      6       2.7676      0.25925
      7       5.0548     -0.00000
      8       7.0402     -0.00000
      9       7.2240     -0.00000
     10      10.7097      0.00000
     11      10.7849      0.00000
     12      11.4136      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9422      1.00000
      2      -8.5451      1.00000
      3      -6.5652      1.00000
      4      -3.6599      1.00000
      5      -0.4296      1.00000
      6       3.5115     -0.00000
      7       5.7083     -0.00000
      8       7.1387     -0.00000
      9       7.7390     -0.00000
     10       8.1593     -0.00000
     11       8.5448      0.00000
     12       9.5411      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9422      1.00000
      2      -8.5451      1.00000
      3      -6.5652      1.00000
      4      -3.6599      1.00000
      5      -0.4296      1.00000
      6       3.5115     -0.00000
      7       5.7083     -0.00000
      8       7.1387     -0.00000
      9       7.7390     -0.00000
     10       8.1593     -0.00000
     11       8.5448      0.00000
     12       9.5411      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9422      1.00000
      2      -8.5451      1.00000
      3      -6.5652      1.00000
      4      -3.6599      1.00000
      5      -0.4296      1.00000
      6       3.5115     -0.00000
      7       5.7083     -0.00000
      8       7.1387     -0.00000
      9       7.7390     -0.00000
     10       8.1593     -0.00000
     11       8.5448      0.00000
     12       9.5411      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9422      1.00000
      2      -8.5451      1.00000
      3      -6.5652      1.00000
      4      -3.6599      1.00000
      5      -0.4296      1.00000
      6       3.5115     -0.00000
      7       5.7083     -0.00000
      8       7.1387     -0.00000
      9       7.7390     -0.00000
     10       8.1593     -0.00000
     11       8.5448      0.00000
     12       9.5412      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9422      1.00000
      2      -8.5451      1.00000
      3      -6.5652      1.00000
      4      -3.6599      1.00000
      5      -0.4296      1.00000
      6       3.5115     -0.00000
      7       5.7083     -0.00000
      8       7.1387     -0.00000
      9       7.7390     -0.00000
     10       8.1593     -0.00000
     11       8.5448      0.00000
     12       9.5411      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9422      1.00000
      2      -8.5451      1.00000
      3      -6.5652      1.00000
      4      -3.6599      1.00000
      5      -0.4296      1.00000
      6       3.5115     -0.00000
      7       5.7083     -0.00000
      8       7.1387     -0.00000
      9       7.7390     -0.00000
     10       8.1593     -0.00000
     11       8.5448      0.00000
     12       9.5412      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6918      1.00000
      2      -7.2883      1.00000
      3      -5.3029      1.00000
      4      -2.3906      1.00000
      5       0.7772      1.00000
      6       3.6239     -0.00000
      7       4.7562     -0.00000
      8       5.3627     -0.00000
      9       6.7209     -0.00000
     10       7.0867     -0.00000
     11       8.1902      0.00000
     12       8.9133      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6918      1.00000
      2      -7.2883      1.00000
      3      -5.3029      1.00000
      4      -2.3906      1.00000
      5       0.7772      1.00000
      6       3.6239     -0.00000
      7       4.7562     -0.00000
      8       5.3627     -0.00000
      9       6.7209     -0.00000
     10       7.0867     -0.00000
     11       8.1902      0.00000
     12       8.9133      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6918      1.00000
      2      -7.2883      1.00000
      3      -5.3029      1.00000
      4      -2.3906      1.00000
      5       0.7772      1.00000
      6       3.6239     -0.00000
      7       4.7562     -0.00000
      8       5.3627     -0.00000
      9       6.7209     -0.00000
     10       7.0867     -0.00000
     11       8.1902      0.00000
     12       8.9133      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6918      1.00000
      2      -7.2883      1.00000
      3      -5.3029      1.00000
      4      -2.3906      1.00000
      5       0.7772      1.00000
      6       3.6239     -0.00000
      7       4.7562     -0.00000
      8       5.3627     -0.00000
      9       6.7209     -0.00000
     10       7.0867     -0.00000
     11       8.1902      0.00000
     12       8.9133      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6918      1.00000
      2      -7.2883      1.00000
      3      -5.3029      1.00000
      4      -2.3906      1.00000
      5       0.7772      1.00000
      6       3.6239     -0.00000
      7       4.7562     -0.00000
      8       5.3627     -0.00000
      9       6.7209     -0.00000
     10       7.0867     -0.00000
     11       8.1902      0.00000
     12       8.9133      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6918      1.00000
      2      -7.2883      1.00000
      3      -5.3029      1.00000
      4      -2.3906      1.00000
      5       0.7772      1.00000
      6       3.6239     -0.00000
      7       4.7562     -0.00000
      8       5.3627     -0.00000
      9       6.7209     -0.00000
     10       7.0867     -0.00000
     11       8.1902      0.00000
     12       8.9133      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0208      1.00000
      2      -5.6091      1.00000
      3      -3.6246      1.00000
      4      -0.7987      1.00000
      5       0.5002      1.00000
      6       1.9349      1.00000
      7       2.7140      0.47415
      8       3.9520     -0.00000
      9       6.0670     -0.00000
     10       6.6547     -0.00000
     11       7.6119     -0.00000
     12       8.3174      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0208      1.00000
      2      -5.6091      1.00000
      3      -3.6246      1.00000
      4      -0.7987      1.00000
      5       0.5002      1.00000
      6       1.9349      1.00000
      7       2.7140      0.47415
      8       3.9520     -0.00000
      9       6.0670     -0.00000
     10       6.6547     -0.00000
     11       7.6119     -0.00000
     12       8.3174      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0208      1.00000
      2      -5.6091      1.00000
      3      -3.6246      1.00000
      4      -0.7987      1.00000
      5       0.5002      1.00000
      6       1.9349      1.00000
      7       2.7140      0.47415
      8       3.9520     -0.00000
      9       6.0670     -0.00000
     10       6.6547     -0.00000
     11       7.6119     -0.00000
     12       8.3174      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0208      1.00000
      2      -5.6091      1.00000
      3      -3.6246      1.00000
      4      -0.7987      1.00000
      5       0.5002      1.00000
      6       1.9349      1.00000
      7       2.7140      0.47415
      8       3.9520     -0.00000
      9       6.0670     -0.00000
     10       6.6547     -0.00000
     11       7.6119     -0.00000
     12       8.3174      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0208      1.00000
      2      -5.6091      1.00000
      3      -3.6246      1.00000
      4      -0.7987      1.00000
      5       0.5002      1.00000
      6       1.9349      1.00000
      7       2.7140      0.47415
      8       3.9520     -0.00000
      9       6.0670     -0.00000
     10       6.6547     -0.00000
     11       7.6119     -0.00000
     12       8.3174      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0208      1.00000
      2      -5.6091      1.00000
      3      -3.6246      1.00000
      4      -0.7987      1.00000
      5       0.5002      1.00000
      6       1.9349      1.00000
      7       2.7140      0.47415
      8       3.9520     -0.00000
      9       6.0670     -0.00000
     10       6.6547     -0.00000
     11       7.6119     -0.00000
     12       8.3174      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9263      1.00000
      2      -3.5154      1.00000
      3      -2.4243      1.00000
      4      -1.6671      1.00000
      5      -0.9159      1.00000
      6       0.9849      1.00000
      7       1.7475      1.00000
      8       3.9520     -0.00000
      9       4.5234     -0.00000
     10       6.7185     -0.00000
     11       7.1600     -0.00000
     12       8.0716     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9263      1.00000
      2      -3.5154      1.00000
      3      -2.4243      1.00000
      4      -1.6671      1.00000
      5      -0.9159      1.00000
      6       0.9849      1.00000
      7       1.7475      1.00000
      8       3.9520     -0.00000
      9       4.5234     -0.00000
     10       6.7185     -0.00000
     11       7.1600     -0.00000
     12       8.0716     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9263      1.00000
      2      -3.5154      1.00000
      3      -2.4243      1.00000
      4      -1.6671      1.00000
      5      -0.9159      1.00000
      6       0.9849      1.00000
      7       1.7475      1.00000
      8       3.9520     -0.00000
      9       4.5234     -0.00000
     10       6.7185     -0.00000
     11       7.1600     -0.00000
     12       8.0716     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9263      1.00000
      2      -3.5154      1.00000
      3      -2.4243      1.00000
      4      -1.6671      1.00000
      5      -0.9159      1.00000
      6       0.9849      1.00000
      7       1.7475      1.00000
      8       3.9520     -0.00000
      9       4.5234     -0.00000
     10       6.7185     -0.00000
     11       7.1600     -0.00000
     12       8.0716     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9263      1.00000
      2      -3.5154      1.00000
      3      -2.4243      1.00000
      4      -1.6671      1.00000
      5      -0.9159      1.00000
      6       0.9849      1.00000
      7       1.7475      1.00000
      8       3.9520     -0.00000
      9       4.5234     -0.00000
     10       6.7185     -0.00000
     11       7.1600     -0.00000
     12       8.0716     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9263      1.00000
      2      -3.5154      1.00000
      3      -2.4243      1.00000
      4      -1.6671      1.00000
      5      -0.9159      1.00000
      6       0.9849      1.00000
      7       1.7475      1.00000
      8       3.9520     -0.00000
      9       4.5234     -0.00000
     10       6.7185     -0.00000
     11       7.1600     -0.00000
     12       8.0716     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9004      1.00000
      2      -7.4979      1.00000
      3      -5.5132      1.00000
      4      -2.5999      1.00000
      5       0.5893      1.00000
      6       4.2822     -0.00000
      7       5.7063     -0.00000
      8       6.1621     -0.00000
      9       6.8385     -0.00000
     10       7.1904     -0.00000
     11       7.3255     -0.00000
     12       8.7102      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.9004      1.00000
      2      -7.4979      1.00000
      3      -5.5132      1.00000
      4      -2.5999      1.00000
      5       0.5893      1.00000
      6       4.2822     -0.00000
      7       5.7063     -0.00000
      8       6.1621     -0.00000
      9       6.8385     -0.00000
     10       7.1904     -0.00000
     11       7.3255     -0.00000
     12       8.7102      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9004      1.00000
      2      -7.4979      1.00000
      3      -5.5132      1.00000
      4      -2.5999      1.00000
      5       0.5893      1.00000
      6       4.2822     -0.00000
      7       5.7063     -0.00000
      8       6.1621     -0.00000
      9       6.8385     -0.00000
     10       7.1904     -0.00000
     11       7.3255     -0.00000
     12       8.7102      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4392      1.00000
      2      -6.0289      1.00000
      3      -4.0418      1.00000
      4      -1.1491      1.00000
      5       1.7921      1.00000
      6       2.7513      0.32154
      7       4.0380     -0.00000
      8       4.7876     -0.00000
      9       5.6848     -0.00000
     10       5.9768     -0.00000
     11       6.6580     -0.00000
     12       7.7843     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4392      1.00000
      2      -6.0289      1.00000
      3      -4.0418      1.00000
      4      -1.1491      1.00000
      5       1.7921      1.00000
      6       2.7513      0.32154
      7       4.0380     -0.00000
      8       4.7876     -0.00000
      9       5.6848     -0.00000
     10       5.9768     -0.00000
     11       6.6580     -0.00000
     12       7.7843     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4392      1.00000
      2      -6.0289      1.00000
      3      -4.0418      1.00000
      4      -1.1491      1.00000
      5       1.7921      1.00000
      6       2.7513      0.32154
      7       4.0380     -0.00000
      8       4.7876     -0.00000
      9       5.6848     -0.00000
     10       5.9768     -0.00000
     11       6.6580     -0.00000
     12       7.7843     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4392      1.00000
      2      -6.0289      1.00000
      3      -4.0418      1.00000
      4      -1.1491      1.00000
      5       1.7921      1.00000
      6       2.7513      0.32155
      7       4.0380     -0.00000
      8       4.7876     -0.00000
      9       5.6848     -0.00000
     10       5.9768     -0.00000
     11       6.6580     -0.00000
     12       7.7843     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4392      1.00000
      2      -6.0289      1.00000
      3      -4.0418      1.00000
      4      -1.1491      1.00000
      5       1.7921      1.00000
      6       2.7513      0.32154
      7       4.0380     -0.00000
      8       4.7876     -0.00000
      9       5.6848     -0.00000
     10       5.9768     -0.00000
     11       6.6580     -0.00000
     12       7.7843     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4392      1.00000
      2      -6.0289      1.00000
      3      -4.0418      1.00000
      4      -1.1491      1.00000
      5       1.7921      1.00000
      6       2.7513      0.32154
      7       4.0380     -0.00000
      8       4.7876     -0.00000
      9       5.6848     -0.00000
     10       5.9768     -0.00000
     11       6.6580     -0.00000
     12       7.7843     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5553      1.00000
      2      -4.1396      1.00000
      3      -2.1769      1.00000
      4      -0.6108      1.00000
      5       0.4158      1.00000
      6       1.3474      1.00000
      7       2.9300     -0.03313
      8       3.7652     -0.00000
      9       4.4592     -0.00000
     10       5.4396     -0.00000
     11       6.2196     -0.00000
     12       7.6431     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5553      1.00000
      2      -4.1396      1.00000
      3      -2.1769      1.00000
      4      -0.6108      1.00000
      5       0.4158      1.00000
      6       1.3474      1.00000
      7       2.9300     -0.03313
      8       3.7652     -0.00000
      9       4.4592     -0.00000
     10       5.4396     -0.00000
     11       6.2196     -0.00000
     12       7.6430     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5553      1.00000
      2      -4.1396      1.00000
      3      -2.1769      1.00000
      4      -0.6108      1.00000
      5       0.4158      1.00000
      6       1.3474      1.00000
      7       2.9300     -0.03313
      8       3.7652     -0.00000
      9       4.4592     -0.00000
     10       5.4396     -0.00000
     11       6.2196     -0.00000
     12       7.6429     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5553      1.00000
      2      -4.1396      1.00000
      3      -2.1769      1.00000
      4      -0.6108      1.00000
      5       0.4158      1.00000
      6       1.3474      1.00000
      7       2.9300     -0.03313
      8       3.7652     -0.00000
      9       4.4592     -0.00000
     10       5.4396     -0.00000
     11       6.2196     -0.00000
     12       7.6429     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5553      1.00000
      2      -4.1396      1.00000
      3      -2.1769      1.00000
      4      -0.6108      1.00000
      5       0.4158      1.00000
      6       1.3474      1.00000
      7       2.9300     -0.03313
      8       3.7652     -0.00000
      9       4.4592     -0.00000
     10       5.4396     -0.00000
     11       6.2196     -0.00000
     12       7.6430     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5553      1.00000
      2      -4.1396      1.00000
      3      -2.1769      1.00000
      4      -0.6108      1.00000
      5       0.4158      1.00000
      6       1.3474      1.00000
      7       2.9300     -0.03313
      8       3.7652     -0.00000
      9       4.4592     -0.00000
     10       5.4396     -0.00000
     11       6.2196     -0.00000
     12       7.6429     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2732      1.00000
      2      -3.2319      1.00000
      3      -1.8919      1.00000
      4      -1.8502      1.00000
      5      -0.2259      1.00000
      6       0.6594      1.00000
      7       2.9133     -0.02774
      8       3.1515     -0.00372
      9       4.3015     -0.00000
     10       5.6264     -0.00000
     11       5.9971     -0.00000
     12       6.4713     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2732      1.00000
      2      -3.2319      1.00000
      3      -1.8919      1.00000
      4      -1.8502      1.00000
      5      -0.2259      1.00000
      6       0.6594      1.00000
      7       2.9133     -0.02774
      8       3.1515     -0.00372
      9       4.3015     -0.00000
     10       5.6264     -0.00000
     11       5.9971     -0.00000
     12       6.4713     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2732      1.00000
      2      -3.2319      1.00000
      3      -1.8919      1.00000
      4      -1.8502      1.00000
      5      -0.2259      1.00000
      6       0.6594      1.00000
      7       2.9133     -0.02774
      8       3.1515     -0.00372
      9       4.3015     -0.00000
     10       5.6264     -0.00000
     11       5.9971     -0.00000
     12       6.4713     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7650      1.00000
      2      -4.3488      1.00000
      3      -2.3752      1.00000
      4       0.3519      1.00000
      5       1.5504      1.00000
      6       1.8431      1.00000
      7       3.0065     -0.02799
      8       3.2957     -0.00013
      9       4.0395     -0.00000
     10       4.7940     -0.00000
     11       5.6264     -0.00000
     12       7.3442     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7650      1.00000
      2      -4.3488      1.00000
      3      -2.3752      1.00000
      4       0.3519      1.00000
      5       1.5504      1.00000
      6       1.8431      1.00000
      7       3.0065     -0.02799
      8       3.2957     -0.00013
      9       4.0395     -0.00000
     10       4.7940     -0.00000
     11       5.6264     -0.00000
     12       7.3442     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7650      1.00000
      2      -4.3488      1.00000
      3      -2.3752      1.00000
      4       0.3519      1.00000
      5       1.5504      1.00000
      6       1.8431      1.00000
      7       3.0065     -0.02799
      8       3.2957     -0.00013
      9       4.0395     -0.00000
     10       4.7940     -0.00000
     11       5.6264     -0.00000
     12       7.3442     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6702      1.00000
      2      -2.2641      1.00000
      3      -1.1798      1.00000
      4      -0.4614      1.00000
      5       0.3038      1.00000
      6       1.2126      1.00000
      7       2.1261      1.00015
      8       2.2949      1.00644
      9       3.5561     -0.00000
     10       4.8104     -0.00000
     11       5.5073     -0.00000
     12       5.7775     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6702      1.00000
      2      -2.2641      1.00000
      3      -1.1798      1.00000
      4      -0.4614      1.00000
      5       0.3038      1.00000
      6       1.2126      1.00000
      7       2.1261      1.00015
      8       2.2949      1.00644
      9       3.5561     -0.00000
     10       4.8104     -0.00000
     11       5.5073     -0.00000
     12       5.7775     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6702      1.00000
      2      -2.2641      1.00000
      3      -1.1798      1.00000
      4      -0.4614      1.00000
      5       0.3038      1.00000
      6       1.2126      1.00000
      7       2.1261      1.00015
      8       2.2949      1.00644
      9       3.5561     -0.00000
     10       4.8104     -0.00000
     11       5.5073     -0.00000
     12       5.7775     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6702      1.00000
      2      -2.2641      1.00000
      3      -1.1798      1.00000
      4      -0.4614      1.00000
      5       0.3038      1.00000
      6       1.2126      1.00000
      7       2.1261      1.00015
      8       2.2949      1.00644
      9       3.5561     -0.00000
     10       4.8104     -0.00000
     11       5.5073     -0.00000
     12       5.7775     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6702      1.00000
      2      -2.2641      1.00000
      3      -1.1798      1.00000
      4      -0.4614      1.00000
      5       0.3038      1.00000
      6       1.2126      1.00000
      7       2.1261      1.00015
      8       2.2949      1.00644
      9       3.5561     -0.00000
     10       4.8104     -0.00000
     11       5.5073     -0.00000
     12       5.7775     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6702      1.00000
      2      -2.2641      1.00000
      3      -1.1798      1.00000
      4      -0.4614      1.00000
      5       0.3038      1.00000
      6       1.2126      1.00000
      7       2.1261      1.00015
      8       2.2949      1.00644
      9       3.5561     -0.00000
     10       4.8104     -0.00000
     11       5.5073     -0.00000
     12       5.7775     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4331      1.00000
      2      -1.3569      1.00000
      3      -1.3566      1.00000
      4      -0.0728      1.00000
      5      -0.0689      1.00000
      6      -0.0275      1.00000
      7       1.6595      1.00000
      8       1.6610      1.00000
      9       3.1414     -0.00448
     10       4.9340     -0.00000
     11       5.3229     -0.00000
     12       5.3239     -0.00000
 Fermi energy:         2.7078278377

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3989      1.00000
      2     -10.0083      1.00000
      3      -8.0363      1.00000
      4      -5.1554      1.00000
      5      -1.8868      1.00000
      6       2.1659      1.00043
      7       4.5280     -0.00000
      8       6.5300     -0.00000
      9       6.7301     -0.00000
     10      10.8447      0.00000
     11      10.8830      0.00000
     12      15.4905      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1909      1.00000
      2      -9.7994      1.00000
      3      -7.8263      1.00000
      4      -4.9410      1.00000
      5      -1.6772      1.00000
      6       2.3705      1.01913
      7       4.7052     -0.00000
      8       6.7027     -0.00000
      9       6.8988     -0.00000
     10      10.9793      0.00000
     11      11.0100      0.00000
     12      12.5900      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1909      1.00000
      2      -9.7994      1.00000
      3      -7.8263      1.00000
      4      -4.9410      1.00000
      5      -1.6772      1.00000
      6       2.3705      1.01913
      7       4.7052     -0.00000
      8       6.7027     -0.00000
      9       6.8988     -0.00000
     10      10.9793      0.00000
     11      11.0100      0.00000
     12      12.5900      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1909      1.00000
      2      -9.7994      1.00000
      3      -7.8263      1.00000
      4      -4.9410      1.00000
      5      -1.6772      1.00000
      6       2.3705      1.01913
      7       4.7052     -0.00000
      8       6.7027     -0.00000
      9       6.8988     -0.00000
     10      10.9793      0.00000
     11      11.0100      0.00000
     12      12.5900      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5667      1.00000
      2      -9.1725      1.00000
      3      -7.1959      1.00000
      4      -4.2995      1.00000
      5      -1.0512      1.00000
      6       2.9595     -0.03529
      7       5.2251     -0.00000
      8       7.1883     -0.00000
      9       7.3685     -0.00000
     10       9.0797      0.00000
     11      10.0718      0.00000
     12      11.4357      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5667      1.00000
      2      -9.1725      1.00000
      3      -7.1959      1.00000
      4      -4.2995      1.00000
      5      -1.0512      1.00000
      6       2.9595     -0.03529
      7       5.2251     -0.00000
      8       7.1883     -0.00000
      9       7.3685     -0.00000
     10       9.0797      0.00000
     11      10.0718      0.00000
     12      11.4357      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5667      1.00000
      2      -9.1725      1.00000
      3      -7.1959      1.00000
      4      -4.2995      1.00000
      5      -1.0512      1.00000
      6       2.9595     -0.03529
      7       5.2251     -0.00000
      8       7.1883     -0.00000
      9       7.3685     -0.00000
     10       9.0797      0.00000
     11      10.0718      0.00000
     12      11.4357      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5256      1.00000
      2      -8.1264      1.00000
      3      -6.1445      1.00000
      4      -3.2351      1.00000
      5      -0.0208      1.00000
      6       3.8039     -0.00000
      7       5.3739     -0.00000
      8       6.2460     -0.00000
      9       6.7464     -0.00000
     10       8.0983     -0.00000
     11       8.2407      0.00000
     12       8.6238      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5256      1.00000
      2      -8.1264      1.00000
      3      -6.1445      1.00000
      4      -3.2351      1.00000
      5      -0.0208      1.00000
      6       3.8039     -0.00000
      7       5.3739     -0.00000
      8       6.2460     -0.00000
      9       6.7464     -0.00000
     10       8.0983     -0.00000
     11       8.2407      0.00000
     12       8.6238      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5256      1.00000
      2      -8.1264      1.00000
      3      -6.1445      1.00000
      4      -3.2351      1.00000
      5      -0.0208      1.00000
      6       3.8039     -0.00000
      7       5.3739     -0.00000
      8       6.2460     -0.00000
      9       6.7464     -0.00000
     10       8.0983     -0.00000
     11       8.2407      0.00000
     12       8.6238      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0657      1.00000
      2      -6.6590      1.00000
      3      -4.6723      1.00000
      4      -1.7707      1.00000
      5       1.2093      1.00000
      6       2.1636      1.00041
      7       3.4675     -0.00000
      8       5.2371     -0.00000
      9       5.4397     -0.00000
     10       7.3855     -0.00000
     11       7.9120     -0.00000
     12       9.2715      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0657      1.00000
      2      -6.6590      1.00000
      3      -4.6723      1.00000
      4      -1.7707      1.00000
      5       1.2093      1.00000
      6       2.1636      1.00041
      7       3.4675     -0.00000
      8       5.2371     -0.00000
      9       5.4397     -0.00000
     10       7.3855     -0.00000
     11       7.9120     -0.00000
     12       9.2719      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0657      1.00000
      2      -6.6590      1.00000
      3      -4.6723      1.00000
      4      -1.7707      1.00000
      5       1.2093      1.00000
      6       2.1636      1.00041
      7       3.4675     -0.00000
      8       5.2371     -0.00000
      9       5.4397     -0.00000
     10       7.3855     -0.00000
     11       7.9120     -0.00000
     12       9.2723      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1833      1.00000
      2      -4.7698      1.00000
      3      -2.8000      1.00000
      4      -1.2262      1.00000
      5      -0.1839      1.00000
      6       0.7506      1.00000
      7       2.3821      1.02173
      8       3.3968     -0.00001
      9       5.1246     -0.00000
     10       6.9464     -0.00000
     11       7.9014     -0.00000
     12       8.9363      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1833      1.00000
      2      -4.7698      1.00000
      3      -2.8000      1.00000
      4      -1.2262      1.00000
      5      -0.1839      1.00000
      6       0.7506      1.00000
      7       2.3821      1.02173
      8       3.3968     -0.00001
      9       5.1246     -0.00000
     10       6.9464     -0.00000
     11       7.9014     -0.00000
     12       8.9350      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1833      1.00000
      2      -4.7698      1.00000
      3      -2.8000      1.00000
      4      -1.2262      1.00000
      5      -0.1839      1.00000
      6       0.7506      1.00000
      7       2.3821      1.02173
      8       3.3968     -0.00001
      9       5.1246     -0.00000
     10       6.9464     -0.00000
     11       7.9014     -0.00000
     12       8.9352      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8976      1.00000
      2      -3.8620      1.00000
      3      -2.5242      1.00000
      4      -2.4642      1.00000
      5      -0.8253      1.00000
      6       0.0382      1.00000
      7       2.4242      1.03108
      8       2.8007      0.15052
      9       5.2775     -0.00000
     10       5.7304     -0.00000
     11       8.5491      0.00000
     12       9.0734      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8976      1.00000
      2      -3.8620      1.00000
      3      -2.5242      1.00000
      4      -2.4642      1.00000
      5      -0.8253      1.00000
      6       0.0382      1.00000
      7       2.4242      1.03108
      8       2.8007      0.15052
      9       5.2775     -0.00000
     10       5.7304     -0.00000
     11       8.5491      0.00000
     12       9.0734      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8976      1.00000
      2      -3.8620      1.00000
      3      -2.5242      1.00000
      4      -2.4642      1.00000
      5      -0.8253      1.00000
      6       0.0382      1.00000
      7       2.4242      1.03108
      8       2.8007      0.15052
      9       5.2775     -0.00000
     10       5.7304     -0.00000
     11       8.5491      0.00000
     12       9.0734      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7748      1.00000
      2      -9.3815      1.00000
      3      -7.4061      1.00000
      4      -4.5131      1.00000
      5      -1.2595      1.00000
      6       2.7676      0.25925
      7       5.0548     -0.00000
      8       7.0402     -0.00000
      9       7.2240     -0.00000
     10      10.7097      0.00000
     11      10.7849      0.00000
     12      11.4145      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7748      1.00000
      2      -9.3815      1.00000
      3      -7.4061      1.00000
      4      -4.5131      1.00000
      5      -1.2595      1.00000
      6       2.7676      0.25925
      7       5.0548     -0.00000
      8       7.0402     -0.00000
      9       7.2240     -0.00000
     10      10.7097      0.00000
     11      10.7849      0.00000
     12      11.4142      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7748      1.00000
      2      -9.3815      1.00000
      3      -7.4061      1.00000
      4      -4.5131      1.00000
      5      -1.2595      1.00000
      6       2.7676      0.25925
      7       5.0548     -0.00000
      8       7.0402     -0.00000
      9       7.2240     -0.00000
     10      10.7097      0.00000
     11      10.7849      0.00000
     12      11.4168      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9422      1.00000
      2      -8.5451      1.00000
      3      -6.5652      1.00000
      4      -3.6599      1.00000
      5      -0.4296      1.00000
      6       3.5115     -0.00000
      7       5.7083     -0.00000
      8       7.1387     -0.00000
      9       7.7390     -0.00000
     10       8.1593     -0.00000
     11       8.5448      0.00000
     12       9.5411      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9422      1.00000
      2      -8.5451      1.00000
      3      -6.5652      1.00000
      4      -3.6599      1.00000
      5      -0.4296      1.00000
      6       3.5115     -0.00000
      7       5.7083     -0.00000
      8       7.1387     -0.00000
      9       7.7390     -0.00000
     10       8.1593     -0.00000
     11       8.5448      0.00000
     12       9.5411      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9422      1.00000
      2      -8.5451      1.00000
      3      -6.5652      1.00000
      4      -3.6599      1.00000
      5      -0.4296      1.00000
      6       3.5115     -0.00000
      7       5.7083     -0.00000
      8       7.1387     -0.00000
      9       7.7390     -0.00000
     10       8.1593     -0.00000
     11       8.5448      0.00000
     12       9.5411      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9422      1.00000
      2      -8.5451      1.00000
      3      -6.5652      1.00000
      4      -3.6599      1.00000
      5      -0.4296      1.00000
      6       3.5115     -0.00000
      7       5.7083     -0.00000
      8       7.1387     -0.00000
      9       7.7390     -0.00000
     10       8.1593     -0.00000
     11       8.5448      0.00000
     12       9.5411      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9422      1.00000
      2      -8.5451      1.00000
      3      -6.5652      1.00000
      4      -3.6599      1.00000
      5      -0.4296      1.00000
      6       3.5115     -0.00000
      7       5.7083     -0.00000
      8       7.1387     -0.00000
      9       7.7390     -0.00000
     10       8.1593     -0.00000
     11       8.5448      0.00000
     12       9.5411      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9422      1.00000
      2      -8.5451      1.00000
      3      -6.5652      1.00000
      4      -3.6599      1.00000
      5      -0.4296      1.00000
      6       3.5115     -0.00000
      7       5.7083     -0.00000
      8       7.1387     -0.00000
      9       7.7390     -0.00000
     10       8.1593     -0.00000
     11       8.5448      0.00000
     12       9.5411      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6918      1.00000
      2      -7.2883      1.00000
      3      -5.3029      1.00000
      4      -2.3906      1.00000
      5       0.7772      1.00000
      6       3.6239     -0.00000
      7       4.7562     -0.00000
      8       5.3627     -0.00000
      9       6.7209     -0.00000
     10       7.0867     -0.00000
     11       8.1902      0.00000
     12       8.9120      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6918      1.00000
      2      -7.2883      1.00000
      3      -5.3029      1.00000
      4      -2.3906      1.00000
      5       0.7772      1.00000
      6       3.6239     -0.00000
      7       4.7562     -0.00000
      8       5.3627     -0.00000
      9       6.7209     -0.00000
     10       7.0867     -0.00000
     11       8.1902      0.00000
     12       8.9120      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6918      1.00000
      2      -7.2883      1.00000
      3      -5.3029      1.00000
      4      -2.3906      1.00000
      5       0.7772      1.00000
      6       3.6239     -0.00000
      7       4.7562     -0.00000
      8       5.3627     -0.00000
      9       6.7209     -0.00000
     10       7.0867     -0.00000
     11       8.1902      0.00000
     12       8.9120      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6918      1.00000
      2      -7.2883      1.00000
      3      -5.3029      1.00000
      4      -2.3906      1.00000
      5       0.7772      1.00000
      6       3.6239     -0.00000
      7       4.7562     -0.00000
      8       5.3627     -0.00000
      9       6.7209     -0.00000
     10       7.0867     -0.00000
     11       8.1902      0.00000
     12       8.9120      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6918      1.00000
      2      -7.2883      1.00000
      3      -5.3029      1.00000
      4      -2.3906      1.00000
      5       0.7772      1.00000
      6       3.6239     -0.00000
      7       4.7562     -0.00000
      8       5.3627     -0.00000
      9       6.7209     -0.00000
     10       7.0867     -0.00000
     11       8.1902      0.00000
     12       8.9120      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6918      1.00000
      2      -7.2883      1.00000
      3      -5.3029      1.00000
      4      -2.3906      1.00000
      5       0.7772      1.00000
      6       3.6239     -0.00000
      7       4.7562     -0.00000
      8       5.3627     -0.00000
      9       6.7209     -0.00000
     10       7.0867     -0.00000
     11       8.1902      0.00000
     12       8.9120      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0208      1.00000
      2      -5.6091      1.00000
      3      -3.6246      1.00000
      4      -0.7987      1.00000
      5       0.5002      1.00000
      6       1.9349      1.00000
      7       2.7140      0.47415
      8       3.9520     -0.00000
      9       6.0670     -0.00000
     10       6.6547     -0.00000
     11       7.6119     -0.00000
     12       8.3174      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0208      1.00000
      2      -5.6091      1.00000
      3      -3.6246      1.00000
      4      -0.7987      1.00000
      5       0.5002      1.00000
      6       1.9349      1.00000
      7       2.7140      0.47415
      8       3.9520     -0.00000
      9       6.0670     -0.00000
     10       6.6547     -0.00000
     11       7.6119     -0.00000
     12       8.3174      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0208      1.00000
      2      -5.6091      1.00000
      3      -3.6246      1.00000
      4      -0.7987      1.00000
      5       0.5002      1.00000
      6       1.9349      1.00000
      7       2.7140      0.47415
      8       3.9520     -0.00000
      9       6.0670     -0.00000
     10       6.6547     -0.00000
     11       7.6119     -0.00000
     12       8.3174      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0208      1.00000
      2      -5.6091      1.00000
      3      -3.6246      1.00000
      4      -0.7987      1.00000
      5       0.5002      1.00000
      6       1.9349      1.00000
      7       2.7140      0.47415
      8       3.9520     -0.00000
      9       6.0670     -0.00000
     10       6.6547     -0.00000
     11       7.6119     -0.00000
     12       8.3174      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0208      1.00000
      2      -5.6091      1.00000
      3      -3.6246      1.00000
      4      -0.7987      1.00000
      5       0.5002      1.00000
      6       1.9349      1.00000
      7       2.7140      0.47415
      8       3.9520     -0.00000
      9       6.0670     -0.00000
     10       6.6547     -0.00000
     11       7.6119     -0.00000
     12       8.3174      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0208      1.00000
      2      -5.6091      1.00000
      3      -3.6246      1.00000
      4      -0.7987      1.00000
      5       0.5002      1.00000
      6       1.9349      1.00000
      7       2.7140      0.47415
      8       3.9520     -0.00000
      9       6.0670     -0.00000
     10       6.6547     -0.00000
     11       7.6119     -0.00000
     12       8.3174      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9263      1.00000
      2      -3.5154      1.00000
      3      -2.4243      1.00000
      4      -1.6671      1.00000
      5      -0.9159      1.00000
      6       0.9849      1.00000
      7       1.7475      1.00000
      8       3.9520     -0.00000
      9       4.5234     -0.00000
     10       6.7185     -0.00000
     11       7.1600     -0.00000
     12       8.0716     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9263      1.00000
      2      -3.5154      1.00000
      3      -2.4243      1.00000
      4      -1.6671      1.00000
      5      -0.9159      1.00000
      6       0.9849      1.00000
      7       1.7475      1.00000
      8       3.9520     -0.00000
      9       4.5234     -0.00000
     10       6.7185     -0.00000
     11       7.1600     -0.00000
     12       8.0716     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9263      1.00000
      2      -3.5154      1.00000
      3      -2.4243      1.00000
      4      -1.6671      1.00000
      5      -0.9159      1.00000
      6       0.9849      1.00000
      7       1.7475      1.00000
      8       3.9520     -0.00000
      9       4.5234     -0.00000
     10       6.7185     -0.00000
     11       7.1600     -0.00000
     12       8.0716     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9263      1.00000
      2      -3.5154      1.00000
      3      -2.4243      1.00000
      4      -1.6671      1.00000
      5      -0.9159      1.00000
      6       0.9849      1.00000
      7       1.7475      1.00000
      8       3.9520     -0.00000
      9       4.5234     -0.00000
     10       6.7185     -0.00000
     11       7.1600     -0.00000
     12       8.0716     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9263      1.00000
      2      -3.5154      1.00000
      3      -2.4243      1.00000
      4      -1.6671      1.00000
      5      -0.9159      1.00000
      6       0.9849      1.00000
      7       1.7475      1.00000
      8       3.9520     -0.00000
      9       4.5234     -0.00000
     10       6.7185     -0.00000
     11       7.1600     -0.00000
     12       8.0716     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9263      1.00000
      2      -3.5154      1.00000
      3      -2.4243      1.00000
      4      -1.6671      1.00000
      5      -0.9159      1.00000
      6       0.9849      1.00000
      7       1.7475      1.00000
      8       3.9520     -0.00000
      9       4.5234     -0.00000
     10       6.7185     -0.00000
     11       7.1600     -0.00000
     12       8.0716     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9004      1.00000
      2      -7.4979      1.00000
      3      -5.5132      1.00000
      4      -2.5999      1.00000
      5       0.5893      1.00000
      6       4.2822     -0.00000
      7       5.7063     -0.00000
      8       6.1621     -0.00000
      9       6.8385     -0.00000
     10       7.1904     -0.00000
     11       7.3255     -0.00000
     12       8.7102      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.9004      1.00000
      2      -7.4979      1.00000
      3      -5.5132      1.00000
      4      -2.5999      1.00000
      5       0.5893      1.00000
      6       4.2822     -0.00000
      7       5.7063     -0.00000
      8       6.1621     -0.00000
      9       6.8385     -0.00000
     10       7.1904     -0.00000
     11       7.3255     -0.00000
     12       8.7102      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9004      1.00000
      2      -7.4979      1.00000
      3      -5.5132      1.00000
      4      -2.5999      1.00000
      5       0.5893      1.00000
      6       4.2822     -0.00000
      7       5.7063     -0.00000
      8       6.1621     -0.00000
      9       6.8385     -0.00000
     10       7.1904     -0.00000
     11       7.3255     -0.00000
     12       8.7102      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4392      1.00000
      2      -6.0289      1.00000
      3      -4.0418      1.00000
      4      -1.1491      1.00000
      5       1.7921      1.00000
      6       2.7513      0.32155
      7       4.0380     -0.00000
      8       4.7876     -0.00000
      9       5.6848     -0.00000
     10       5.9768     -0.00000
     11       6.6580     -0.00000
     12       7.7843     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4392      1.00000
      2      -6.0289      1.00000
      3      -4.0418      1.00000
      4      -1.1491      1.00000
      5       1.7921      1.00000
      6       2.7513      0.32155
      7       4.0380     -0.00000
      8       4.7876     -0.00000
      9       5.6848     -0.00000
     10       5.9768     -0.00000
     11       6.6580     -0.00000
     12       7.7843     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4392      1.00000
      2      -6.0289      1.00000
      3      -4.0418      1.00000
      4      -1.1491      1.00000
      5       1.7921      1.00000
      6       2.7513      0.32154
      7       4.0380     -0.00000
      8       4.7876     -0.00000
      9       5.6848     -0.00000
     10       5.9768     -0.00000
     11       6.6580     -0.00000
     12       7.7843     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4392      1.00000
      2      -6.0289      1.00000
      3      -4.0418      1.00000
      4      -1.1491      1.00000
      5       1.7921      1.00000
      6       2.7513      0.32154
      7       4.0380     -0.00000
      8       4.7876     -0.00000
      9       5.6848     -0.00000
     10       5.9768     -0.00000
     11       6.6580     -0.00000
     12       7.7843     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4392      1.00000
      2      -6.0289      1.00000
      3      -4.0418      1.00000
      4      -1.1491      1.00000
      5       1.7921      1.00000
      6       2.7513      0.32155
      7       4.0380     -0.00000
      8       4.7876     -0.00000
      9       5.6848     -0.00000
     10       5.9768     -0.00000
     11       6.6580     -0.00000
     12       7.7843     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4392      1.00000
      2      -6.0289      1.00000
      3      -4.0418      1.00000
      4      -1.1491      1.00000
      5       1.7921      1.00000
      6       2.7513      0.32155
      7       4.0380     -0.00000
      8       4.7876     -0.00000
      9       5.6848     -0.00000
     10       5.9768     -0.00000
     11       6.6580     -0.00000
     12       7.7843     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5553      1.00000
      2      -4.1396      1.00000
      3      -2.1769      1.00000
      4      -0.6108      1.00000
      5       0.4158      1.00000
      6       1.3474      1.00000
      7       2.9300     -0.03313
      8       3.7652     -0.00000
      9       4.4592     -0.00000
     10       5.4396     -0.00000
     11       6.2196     -0.00000
     12       7.6431     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5553      1.00000
      2      -4.1396      1.00000
      3      -2.1769      1.00000
      4      -0.6108      1.00000
      5       0.4158      1.00000
      6       1.3474      1.00000
      7       2.9300     -0.03313
      8       3.7652     -0.00000
      9       4.4592     -0.00000
     10       5.4396     -0.00000
     11       6.2196     -0.00000
     12       7.6431     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5553      1.00000
      2      -4.1396      1.00000
      3      -2.1769      1.00000
      4      -0.6108      1.00000
      5       0.4158      1.00000
      6       1.3474      1.00000
      7       2.9300     -0.03313
      8       3.7652     -0.00000
      9       4.4592     -0.00000
     10       5.4396     -0.00000
     11       6.2196     -0.00000
     12       7.6432     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5553      1.00000
      2      -4.1396      1.00000
      3      -2.1769      1.00000
      4      -0.6108      1.00000
      5       0.4158      1.00000
      6       1.3474      1.00000
      7       2.9300     -0.03313
      8       3.7652     -0.00000
      9       4.4592     -0.00000
     10       5.4396     -0.00000
     11       6.2196     -0.00000
     12       7.6432     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5553      1.00000
      2      -4.1396      1.00000
      3      -2.1769      1.00000
      4      -0.6108      1.00000
      5       0.4158      1.00000
      6       1.3474      1.00000
      7       2.9300     -0.03313
      8       3.7652     -0.00000
      9       4.4592     -0.00000
     10       5.4396     -0.00000
     11       6.2196     -0.00000
     12       7.6432     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5553      1.00000
      2      -4.1396      1.00000
      3      -2.1769      1.00000
      4      -0.6108      1.00000
      5       0.4158      1.00000
      6       1.3474      1.00000
      7       2.9300     -0.03313
      8       3.7652     -0.00000
      9       4.4592     -0.00000
     10       5.4396     -0.00000
     11       6.2196     -0.00000
     12       7.6432     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2732      1.00000
      2      -3.2319      1.00000
      3      -1.8919      1.00000
      4      -1.8502      1.00000
      5      -0.2259      1.00000
      6       0.6594      1.00000
      7       2.9133     -0.02774
      8       3.1515     -0.00372
      9       4.3015     -0.00000
     10       5.6264     -0.00000
     11       5.9971     -0.00000
     12       6.4713     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2732      1.00000
      2      -3.2319      1.00000
      3      -1.8919      1.00000
      4      -1.8502      1.00000
      5      -0.2259      1.00000
      6       0.6594      1.00000
      7       2.9133     -0.02774
      8       3.1515     -0.00372
      9       4.3015     -0.00000
     10       5.6264     -0.00000
     11       5.9971     -0.00000
     12       6.4713     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2732      1.00000
      2      -3.2319      1.00000
      3      -1.8919      1.00000
      4      -1.8502      1.00000
      5      -0.2259      1.00000
      6       0.6594      1.00000
      7       2.9133     -0.02774
      8       3.1515     -0.00372
      9       4.3015     -0.00000
     10       5.6264     -0.00000
     11       5.9971     -0.00000
     12       6.4713     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7650      1.00000
      2      -4.3488      1.00000
      3      -2.3752      1.00000
      4       0.3519      1.00000
      5       1.5504      1.00000
      6       1.8431      1.00000
      7       3.0065     -0.02799
      8       3.2957     -0.00013
      9       4.0395     -0.00000
     10       4.7940     -0.00000
     11       5.6264     -0.00000
     12       7.3442     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7650      1.00000
      2      -4.3488      1.00000
      3      -2.3752      1.00000
      4       0.3519      1.00000
      5       1.5504      1.00000
      6       1.8431      1.00000
      7       3.0065     -0.02799
      8       3.2957     -0.00013
      9       4.0395     -0.00000
     10       4.7940     -0.00000
     11       5.6264     -0.00000
     12       7.3442     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7650      1.00000
      2      -4.3488      1.00000
      3      -2.3752      1.00000
      4       0.3519      1.00000
      5       1.5504      1.00000
      6       1.8431      1.00000
      7       3.0065     -0.02799
      8       3.2957     -0.00013
      9       4.0395     -0.00000
     10       4.7940     -0.00000
     11       5.6264     -0.00000
     12       7.3442     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6702      1.00000
      2      -2.2641      1.00000
      3      -1.1798      1.00000
      4      -0.4614      1.00000
      5       0.3038      1.00000
      6       1.2126      1.00000
      7       2.1261      1.00015
      8       2.2949      1.00644
      9       3.5561     -0.00000
     10       4.8104     -0.00000
     11       5.5073     -0.00000
     12       5.7775     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6702      1.00000
      2      -2.2641      1.00000
      3      -1.1798      1.00000
      4      -0.4614      1.00000
      5       0.3038      1.00000
      6       1.2126      1.00000
      7       2.1261      1.00015
      8       2.2949      1.00644
      9       3.5561     -0.00000
     10       4.8104     -0.00000
     11       5.5073     -0.00000
     12       5.7775     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6702      1.00000
      2      -2.2641      1.00000
      3      -1.1798      1.00000
      4      -0.4614      1.00000
      5       0.3038      1.00000
      6       1.2126      1.00000
      7       2.1261      1.00015
      8       2.2949      1.00644
      9       3.5561     -0.00000
     10       4.8104     -0.00000
     11       5.5073     -0.00000
     12       5.7775     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6702      1.00000
      2      -2.2641      1.00000
      3      -1.1798      1.00000
      4      -0.4614      1.00000
      5       0.3038      1.00000
      6       1.2126      1.00000
      7       2.1261      1.00015
      8       2.2949      1.00644
      9       3.5561     -0.00000
     10       4.8104     -0.00000
     11       5.5073     -0.00000
     12       5.7775     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6702      1.00000
      2      -2.2641      1.00000
      3      -1.1798      1.00000
      4      -0.4614      1.00000
      5       0.3038      1.00000
      6       1.2126      1.00000
      7       2.1261      1.00015
      8       2.2949      1.00644
      9       3.5561     -0.00000
     10       4.8104     -0.00000
     11       5.5073     -0.00000
     12       5.7775     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6702      1.00000
      2      -2.2641      1.00000
      3      -1.1798      1.00000
      4      -0.4614      1.00000
      5       0.3038      1.00000
      6       1.2126      1.00000
      7       2.1261      1.00015
      8       2.2949      1.00644
      9       3.5561     -0.00000
     10       4.8104     -0.00000
     11       5.5073     -0.00000
     12       5.7775     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4331      1.00000
      2      -1.3569      1.00000
      3      -1.3566      1.00000
      4      -0.0728      1.00000
      5      -0.0689      1.00000
      6      -0.0275      1.00000
      7       1.6595      1.00000
      8       1.6610      1.00000
      9       3.1414     -0.00448
     10       4.9340     -0.00000
     11       5.3229     -0.00000
     12       5.3239     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.085  13.802  -0.000  -0.002  -0.000  -0.000  -0.007  -0.000
 13.802  23.556  -0.000  -0.004  -0.000  -0.000  -0.011  -0.000
 -0.000  -0.000   1.879   0.000   0.000   5.468   0.000   0.000
 -0.002  -0.004   0.000   1.880  -0.000   0.000   5.471  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000  -0.000   5.468   0.000   0.000  15.774   0.000   0.000
 -0.007  -0.011   0.000   5.471  -0.000   0.000  15.782  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.085  13.802  -0.000  -0.002   0.000  -0.000  -0.007   0.000
 13.802  23.556  -0.000  -0.004   0.000  -0.000  -0.011   0.000
 -0.000  -0.000   1.879   0.000   0.000   5.468   0.000   0.000
 -0.002  -0.004   0.000   1.880  -0.000   0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000  -0.000   5.468   0.000   0.000  15.774   0.000   0.000
 -0.007  -0.011   0.000   5.471  -0.000   0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
116.078 -61.998   0.000  -0.190  -0.000  -0.000  -0.007  -0.000
-61.998  33.114  -0.000   0.092   0.000   0.000   0.005   0.000
  0.000  -0.000   2.110  -0.000  -0.000  -0.327   0.000   0.000
 -0.190   0.092  -0.000   1.662   0.000  -0.000  -0.255  -0.000
 -0.000   0.000  -0.000   0.000   2.110   0.000  -0.000  -0.327
 -0.000   0.000  -0.327  -0.000   0.000   0.051   0.000  -0.000
 -0.007   0.005   0.000  -0.255  -0.000   0.000   0.039   0.000
 -0.000   0.000   0.000  -0.000  -0.327  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0014: real time      0.0015
    FORHF :  cpu time    266.0873: real time    267.9897
    FORNL :  cpu time      0.3733: real time      0.3785
    FORCOR:  cpu time      1.8692: real time      1.8802
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.503E-06 0.113E-06 0.157E+03   0.417E-13 0.312E-13 -.156E+03   0.631E-06 -.191E-06 -.110E+01
   -.263E-05 0.328E-05 0.536E+02   -.145E-12 -.886E-13 -.534E+02   0.316E-05 -.418E-05 -.202E+00
   -.184E-05 0.496E-05 -.535E+02   0.149E-12 0.877E-13 0.533E+02   0.260E-05 -.645E-05 0.187E+00
   -.619E-06 0.109E-05 -.157E+03   -.447E-13 -.254E-13 0.156E+03   0.700E-06 -.137E-05 0.111E+01
 -----------------------------------------------------------------------------------------------
   -.561E-05 0.104E-04 0.216E-02   0.721E-15 0.484E-14 0.000E+00   0.709E-05 -.122E-04 -.196E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000      0.000000      0.029472
      1.42873      0.82488      2.34554        -0.000000     -0.000000      0.004251
      2.85746      1.64976      4.61939         0.000001     -0.000000     -0.012602
      0.00000      0.00000      6.96239        -0.000000      0.000000     -0.021122
 -----------------------------------------------------------------------------------
    total drift:                                0.000002     -0.000002     -0.000438


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.94519629 eV

  energy  without entropy=      -10.94155882  energy(sigma->0) =      -10.94398380
 
 d Force =-0.9320065E-06[-0.339E-04, 0.320E-04]  d Energy = 0.2259898E-05-0.319E-05
 d Force = 0.5193165E-01[ 0.517E-01, 0.522E-01]  d Ewald  = 0.5193164E-01 0.119E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.8676: real time      1.8786


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.301E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.5249
 eigenvalue spectrum of G is  3.5249


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      1.0665: real time      1.1201
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0495: real time      0.0497
    POTLOK:  cpu time      1.8684: real time      1.8803
    EDDIAG:  cpu time    323.6197: real time    326.3008
    CHARGE:  cpu time      0.2014: real time      0.2031
 writing wavefunctions
     LOOP+:  cpu time   3188.2194: real time   3214.5383


--------------------------------------- Iteration     32(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6443: real time      0.6499
    SETDIJ:  cpu time      1.2348: real time      1.2401
    TRIAL :  cpu time    322.3109: real time    324.9595
    CORREC:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.2022: real time      0.2040
    --------------------------------------------
      LOOP:  cpu time    324.4023: real time    327.0645

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9153708E-05  (-0.1375242E-04)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0008686 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.65033399
  -Hartree energ DENC   =      -518.09662330
  -exchange      EXHF   =        26.56123840
  -V(xc)+E(xc)   XCENC  =       -66.86880655
  PAW double counting   =     81257.60410498   -81176.84197932
  entropy T*S    EENTRO =        -0.00362006
  eigenvalues    EBANDS =       -34.85928117
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94520071 eV

  energy without entropy =      -10.94158065  energy(sigma->0) =      -10.94399402
  exchange ACFDT corr.  =        -0.00474914  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6441: real time      0.6498
    SETDIJ:  cpu time      1.2346: real time      1.2399
    TRIAL :  cpu time    322.4709: real time    325.1086
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2022: real time      0.2040
    --------------------------------------------
      LOOP:  cpu time    324.5554: real time    327.2059

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1036607E-04  (-0.9178660E-05)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0008676 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.65033399
  -Hartree energ DENC   =      -518.12191397
  -exchange      EXHF   =        26.56145119
  -V(xc)+E(xc)   XCENC  =       -66.86874015
  PAW double counting   =     81258.89834754   -81178.13622486
  entropy T*S    EENTRO =        -0.00361959
  eigenvalues    EBANDS =       -34.83427792
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94521108 eV

  energy without entropy =      -10.94159149  energy(sigma->0) =      -10.94400455
  exchange ACFDT corr.  =        -0.00474894  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6493
    SETDIJ:  cpu time      1.2345: real time      1.2398
    TRIAL :  cpu time    322.4491: real time    325.1038
    CORREC:  cpu time      0.0031: real time      0.0031
    EDDIAG:  cpu time    322.3030: real time    324.9736
    CHARGE:  cpu time      0.2019: real time      0.2037
    --------------------------------------------
      LOOP:  cpu time    646.8360: real time    652.1741

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7112933E-05  (-0.5602358E-05)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0008663 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.65033399
  -Hartree energ DENC   =      -518.13896028
  -exchange      EXHF   =        26.56169591
  -V(xc)+E(xc)   XCENC  =       -66.86868456
  PAW double counting   =     81260.33092106   -81179.56879622
  entropy T*S    EENTRO =        -0.00361974
  eigenvalues    EBANDS =       -34.81747757
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94521819 eV

  energy without entropy =      -10.94159845  energy(sigma->0) =      -10.94401161
  exchange ACFDT corr.  =        -0.00474829  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.8133


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4502       2 -70.3440       3 -70.3391       4 -70.4438
 
 
 
 E-fermi :   2.7073     XC(G=0):  -4.7704     alpha+bet : -8.1680

 Fermi energy:         2.7073009200

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3985      1.00000
      2     -10.0077      1.00000
      3      -8.0363      1.00000
      4      -5.1537      1.00000
      5      -1.8857      1.00000
      6       2.1681      1.00045
      7       4.5281     -0.00000
      8       6.5298     -0.00000
      9       6.7307     -0.00000
     10      10.8445      0.00000
     11      10.8838      0.00000
     12      15.4925      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1905      1.00000
      2      -9.7988      1.00000
      3      -7.8262      1.00000
      4      -4.9394      1.00000
      5      -1.6762      1.00000
      6       2.3727      1.01946
      7       4.7052     -0.00000
      8       6.7025     -0.00000
      9       6.8994     -0.00000
     10      10.9794      0.00000
     11      11.0103      0.00000
     12      12.5906      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1905      1.00000
      2      -9.7988      1.00000
      3      -7.8262      1.00000
      4      -4.9394      1.00000
      5      -1.6762      1.00000
      6       2.3727      1.01946
      7       4.7052     -0.00000
      8       6.7025     -0.00000
      9       6.8994     -0.00000
     10      10.9794      0.00000
     11      11.0103      0.00000
     12      12.5906      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1905      1.00000
      2      -9.7988      1.00000
      3      -7.8262      1.00000
      4      -4.9394      1.00000
      5      -1.6762      1.00000
      6       2.3727      1.01946
      7       4.7052     -0.00000
      8       6.7025     -0.00000
      9       6.8994     -0.00000
     10      10.9794      0.00000
     11      11.0103      0.00000
     12      12.5906      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5663      1.00000
      2      -9.1719      1.00000
      3      -7.1959      1.00000
      4      -4.2978      1.00000
      5      -1.0503      1.00000
      6       2.9616     -0.03521
      7       5.2252     -0.00000
      8       7.1881     -0.00000
      9       7.3689     -0.00000
     10       9.0800      0.00000
     11      10.0724      0.00000
     12      11.4360      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5663      1.00000
      2      -9.1719      1.00000
      3      -7.1959      1.00000
      4      -4.2978      1.00000
      5      -1.0503      1.00000
      6       2.9616     -0.03521
      7       5.2252     -0.00000
      8       7.1881     -0.00000
      9       7.3689     -0.00000
     10       9.0800      0.00000
     11      10.0724      0.00000
     12      11.4359      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5663      1.00000
      2      -9.1719      1.00000
      3      -7.1959      1.00000
      4      -4.2978      1.00000
      5      -1.0503      1.00000
      6       2.9616     -0.03521
      7       5.2252     -0.00000
      8       7.1881     -0.00000
      9       7.3689     -0.00000
     10       9.0800      0.00000
     11      10.0724      0.00000
     12      11.4359      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5253      1.00000
      2      -8.1259      1.00000
      3      -6.1445      1.00000
      4      -3.2335      1.00000
      5      -0.0198      1.00000
      6       3.8056     -0.00000
      7       5.3742     -0.00000
      8       6.2458     -0.00000
      9       6.7471     -0.00000
     10       8.0981     -0.00000
     11       8.2409      0.00000
     12       8.6242      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5253      1.00000
      2      -8.1259      1.00000
      3      -6.1445      1.00000
      4      -3.2335      1.00000
      5      -0.0198      1.00000
      6       3.8056     -0.00000
      7       5.3742     -0.00000
      8       6.2458     -0.00000
      9       6.7471     -0.00000
     10       8.0981     -0.00000
     11       8.2409      0.00000
     12       8.6242      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5253      1.00000
      2      -8.1259      1.00000
      3      -6.1445      1.00000
      4      -3.2335      1.00000
      5      -0.0198      1.00000
      6       3.8056     -0.00000
      7       5.3742     -0.00000
      8       6.2458     -0.00000
      9       6.7471     -0.00000
     10       8.0981     -0.00000
     11       8.2409      0.00000
     12       8.6242      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0654      1.00000
      2      -6.6584      1.00000
      3      -4.6724      1.00000
      4      -1.7692      1.00000
      5       1.2101      1.00000
      6       2.1638      1.00040
      7       3.4681     -0.00000
      8       5.2373     -0.00000
      9       5.4413     -0.00000
     10       7.3854     -0.00000
     11       7.9135     -0.00000
     12       9.2720      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0654      1.00000
      2      -6.6584      1.00000
      3      -4.6724      1.00000
      4      -1.7692      1.00000
      5       1.2101      1.00000
      6       2.1638      1.00040
      7       3.4681     -0.00000
      8       5.2373     -0.00000
      9       5.4413     -0.00000
     10       7.3854     -0.00000
     11       7.9135     -0.00000
     12       9.2749      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0654      1.00000
      2      -6.6584      1.00000
      3      -4.6724      1.00000
      4      -1.7692      1.00000
      5       1.2101      1.00000
      6       2.1638      1.00040
      7       3.4681     -0.00000
      8       5.2373     -0.00000
      9       5.4413     -0.00000
     10       7.3854     -0.00000
     11       7.9135     -0.00000
     12       9.2864      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1831      1.00000
      2      -4.7693      1.00000
      3      -2.8000      1.00000
      4      -1.2260      1.00000
      5      -0.1828      1.00000
      6       0.7514      1.00000
      7       2.3821      1.02166
      8       3.3977     -0.00001
      9       5.1262     -0.00000
     10       6.9481     -0.00000
     11       7.9022     -0.00000
     12       8.9428      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1831      1.00000
      2      -4.7693      1.00000
      3      -2.8000      1.00000
      4      -1.2260      1.00000
      5      -0.1828      1.00000
      6       0.7514      1.00000
      7       2.3821      1.02166
      8       3.3977     -0.00001
      9       5.1262     -0.00000
     10       6.9481     -0.00000
     11       7.9022     -0.00000
     12       8.9356      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1831      1.00000
      2      -4.7693      1.00000
      3      -2.8000      1.00000
      4      -1.2260      1.00000
      5      -0.1828      1.00000
      6       0.7514      1.00000
      7       2.3821      1.02166
      8       3.3977     -0.00001
      9       5.1262     -0.00000
     10       6.9481     -0.00000
     11       7.9022     -0.00000
     12       8.9350      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8972      1.00000
      2      -3.8619      1.00000
      3      -2.5234      1.00000
      4      -2.4639      1.00000
      5      -0.8254      1.00000
      6       0.0381      1.00000
      7       2.4254      1.03125
      8       2.8025      0.14813
      9       5.2781     -0.00000
     10       5.7315     -0.00000
     11       8.5508      0.00000
     12       9.0746      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8972      1.00000
      2      -3.8619      1.00000
      3      -2.5234      1.00000
      4      -2.4639      1.00000
      5      -0.8254      1.00000
      6       0.0381      1.00000
      7       2.4254      1.03125
      8       2.8025      0.14813
      9       5.2781     -0.00000
     10       5.7315     -0.00000
     11       8.5508      0.00000
     12       9.0749      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8972      1.00000
      2      -3.8619      1.00000
      3      -2.5234      1.00000
      4      -2.4639      1.00000
      5      -0.8254      1.00000
      6       0.0381      1.00000
      7       2.4254      1.03125
      8       2.8025      0.14813
      9       5.2781     -0.00000
     10       5.7315     -0.00000
     11       8.5508      0.00000
     12       9.0745      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7744      1.00000
      2      -9.3809      1.00000
      3      -7.4061      1.00000
      4      -4.5115      1.00000
      5      -1.2585      1.00000
      6       2.7697      0.25396
      7       5.0548     -0.00000
      8       7.0400     -0.00000
      9       7.2245     -0.00000
     10      10.7097      0.00000
     11      10.7850      0.00000
     12      11.4147      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7744      1.00000
      2      -9.3809      1.00000
      3      -7.4061      1.00000
      4      -4.5115      1.00000
      5      -1.2585      1.00000
      6       2.7697      0.25396
      7       5.0548     -0.00000
      8       7.0400     -0.00000
      9       7.2245     -0.00000
     10      10.7097      0.00000
     11      10.7850      0.00000
     12      11.4172      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7744      1.00000
      2      -9.3809      1.00000
      3      -7.4061      1.00000
      4      -4.5115      1.00000
      5      -1.2585      1.00000
      6       2.7697      0.25396
      7       5.0548     -0.00000
      8       7.0400     -0.00000
      9       7.2245     -0.00000
     10      10.7097      0.00000
     11      10.7850      0.00000
     12      11.4146      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9418      1.00000
      2      -8.5445      1.00000
      3      -6.5652      1.00000
      4      -3.6583      1.00000
      5      -0.4286      1.00000
      6       3.5134     -0.00000
      7       5.7083     -0.00000
      8       7.1387     -0.00000
      9       7.7390     -0.00000
     10       8.1599     -0.00000
     11       8.5452      0.00000
     12       9.5415      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9418      1.00000
      2      -8.5445      1.00000
      3      -6.5652      1.00000
      4      -3.6583      1.00000
      5      -0.4286      1.00000
      6       3.5134     -0.00000
      7       5.7083     -0.00000
      8       7.1387     -0.00000
      9       7.7390     -0.00000
     10       8.1599     -0.00000
     11       8.5452      0.00000
     12       9.5415      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9418      1.00000
      2      -8.5445      1.00000
      3      -6.5652      1.00000
      4      -3.6583      1.00000
      5      -0.4286      1.00000
      6       3.5134     -0.00000
      7       5.7083     -0.00000
      8       7.1387     -0.00000
      9       7.7390     -0.00000
     10       8.1599     -0.00000
     11       8.5452      0.00000
     12       9.5415      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9418      1.00000
      2      -8.5445      1.00000
      3      -6.5652      1.00000
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     10       8.1599     -0.00000
     11       8.5452      0.00000
     12       9.5415      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9418      1.00000
      2      -8.5445      1.00000
      3      -6.5652      1.00000
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      8       7.1387     -0.00000
      9       7.7390     -0.00000
     10       8.1599     -0.00000
     11       8.5452      0.00000
     12       9.5415      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9418      1.00000
      2      -8.5445      1.00000
      3      -6.5652      1.00000
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      8       7.1387     -0.00000
      9       7.7390     -0.00000
     10       8.1599     -0.00000
     11       8.5452      0.00000
     12       9.5415      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6915      1.00000
      2      -7.2877      1.00000
      3      -5.3029      1.00000
      4      -2.3891      1.00000
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      9       6.7209     -0.00000
     10       7.0866     -0.00000
     11       8.1902      0.00000
     12       8.9133      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6915      1.00000
      2      -7.2877      1.00000
      3      -5.3029      1.00000
      4      -2.3891      1.00000
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      9       6.7209     -0.00000
     10       7.0866     -0.00000
     11       8.1902      0.00000
     12       8.9133      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6915      1.00000
      2      -7.2877      1.00000
      3      -5.3029      1.00000
      4      -2.3891      1.00000
      5       0.7781      1.00000
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      8       5.3638     -0.00000
      9       6.7209     -0.00000
     10       7.0866     -0.00000
     11       8.1902      0.00000
     12       8.9133      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6915      1.00000
      2      -7.2877      1.00000
      3      -5.3029      1.00000
      4      -2.3891      1.00000
      5       0.7781      1.00000
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      8       5.3638     -0.00000
      9       6.7209     -0.00000
     10       7.0866     -0.00000
     11       8.1902      0.00000
     12       8.9133      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6915      1.00000
      2      -7.2877      1.00000
      3      -5.3029      1.00000
      4      -2.3891      1.00000
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      9       6.7209     -0.00000
     10       7.0866     -0.00000
     11       8.1902      0.00000
     12       8.9133      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6915      1.00000
      2      -7.2877      1.00000
      3      -5.3029      1.00000
      4      -2.3891      1.00000
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      9       6.7209     -0.00000
     10       7.0866     -0.00000
     11       8.1902      0.00000
     12       8.9133      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0205      1.00000
      2      -5.6085      1.00000
      3      -3.6246      1.00000
      4      -0.7972      1.00000
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      9       6.0685     -0.00000
     10       6.6563     -0.00000
     11       7.6123     -0.00000
     12       8.3174      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0205      1.00000
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      3      -3.6246      1.00000
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     10       6.6563     -0.00000
     11       7.6123     -0.00000
     12       8.3174      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0205      1.00000
      2      -5.6085      1.00000
      3      -3.6246      1.00000
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     10       6.6563     -0.00000
     11       7.6123     -0.00000
     12       8.3174      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0205      1.00000
      2      -5.6085      1.00000
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      9       6.0685     -0.00000
     10       6.6563     -0.00000
     11       7.6123     -0.00000
     12       8.3174      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0205      1.00000
      2      -5.6085      1.00000
      3      -3.6246      1.00000
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     10       6.6563     -0.00000
     11       7.6123     -0.00000
     12       8.3174      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0205      1.00000
      2      -5.6085      1.00000
      3      -3.6246      1.00000
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      8       3.9520     -0.00000
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     10       6.6563     -0.00000
     11       7.6123     -0.00000
     12       8.3174      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9260      1.00000
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     10       6.7193     -0.00000
     11       7.1605     -0.00000
     12       8.0726     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9260      1.00000
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     10       6.7193     -0.00000
     11       7.1605     -0.00000
     12       8.0726     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9260      1.00000
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     10       6.7193     -0.00000
     11       7.1605     -0.00000
     12       8.0726     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9260      1.00000
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     10       6.7193     -0.00000
     11       7.1605     -0.00000
     12       8.0726     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9260      1.00000
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      3      -2.4242      1.00000
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     10       6.7193     -0.00000
     11       7.1605     -0.00000
     12       8.0726     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9260      1.00000
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     10       6.7193     -0.00000
     11       7.1605     -0.00000
     12       8.0726     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9001      1.00000
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     10       7.1907     -0.00000
     11       7.3264     -0.00000
     12       8.7105      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.9001      1.00000
      2      -7.4973      1.00000
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     10       7.1907     -0.00000
     11       7.3264     -0.00000
     12       8.7105      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9001      1.00000
      2      -7.4973      1.00000
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     10       7.1907     -0.00000
     11       7.3264     -0.00000
     12       8.7105      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4389      1.00000
      2      -6.0284      1.00000
      3      -4.0419      1.00000
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      9       5.6848     -0.00000
     10       5.9777     -0.00000
     11       6.6593     -0.00000
     12       7.7844     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4389      1.00000
      2      -6.0284      1.00000
      3      -4.0419      1.00000
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      5       1.7929      1.00000
      6       2.7514      0.32600
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      9       5.6848     -0.00000
     10       5.9777     -0.00000
     11       6.6593     -0.00000
     12       7.7844     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4389      1.00000
      2      -6.0284      1.00000
      3      -4.0419      1.00000
      4      -1.1475      1.00000
      5       1.7929      1.00000
      6       2.7514      0.32600
      7       4.0385     -0.00000
      8       4.7879     -0.00000
      9       5.6848     -0.00000
     10       5.9777     -0.00000
     11       6.6593     -0.00000
     12       7.7844     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4389      1.00000
      2      -6.0284      1.00000
      3      -4.0419      1.00000
      4      -1.1475      1.00000
      5       1.7929      1.00000
      6       2.7514      0.32600
      7       4.0385     -0.00000
      8       4.7879     -0.00000
      9       5.6848     -0.00000
     10       5.9777     -0.00000
     11       6.6593     -0.00000
     12       7.7844     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4389      1.00000
      2      -6.0284      1.00000
      3      -4.0419      1.00000
      4      -1.1475      1.00000
      5       1.7929      1.00000
      6       2.7514      0.32600
      7       4.0385     -0.00000
      8       4.7879     -0.00000
      9       5.6848     -0.00000
     10       5.9777     -0.00000
     11       6.6593     -0.00000
     12       7.7844     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4389      1.00000
      2      -6.0284      1.00000
      3      -4.0419      1.00000
      4      -1.1475      1.00000
      5       1.7929      1.00000
      6       2.7514      0.32600
      7       4.0385     -0.00000
      8       4.7879     -0.00000
      9       5.6848     -0.00000
     10       5.9777     -0.00000
     11       6.6593     -0.00000
     12       7.7844     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5550      1.00000
      2      -4.1390      1.00000
      3      -2.1770      1.00000
      4      -0.6106      1.00000
      5       0.4168      1.00000
      6       1.3482      1.00000
      7       2.9300     -0.03306
      8       3.7658     -0.00000
      9       4.4597     -0.00000
     10       5.4405     -0.00000
     11       6.2204     -0.00000
     12       7.6434     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5550      1.00000
      2      -4.1390      1.00000
      3      -2.1770      1.00000
      4      -0.6106      1.00000
      5       0.4168      1.00000
      6       1.3482      1.00000
      7       2.9300     -0.03306
      8       3.7658     -0.00000
      9       4.4597     -0.00000
     10       5.4405     -0.00000
     11       6.2204     -0.00000
     12       7.6434     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5550      1.00000
      2      -4.1390      1.00000
      3      -2.1770      1.00000
      4      -0.6106      1.00000
      5       0.4168      1.00000
      6       1.3482      1.00000
      7       2.9300     -0.03306
      8       3.7658     -0.00000
      9       4.4597     -0.00000
     10       5.4405     -0.00000
     11       6.2204     -0.00000
     12       7.6433     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5550      1.00000
      2      -4.1390      1.00000
      3      -2.1770      1.00000
      4      -0.6106      1.00000
      5       0.4168      1.00000
      6       1.3482      1.00000
      7       2.9300     -0.03306
      8       3.7658     -0.00000
      9       4.4597     -0.00000
     10       5.4405     -0.00000
     11       6.2204     -0.00000
     12       7.6433     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5550      1.00000
      2      -4.1390      1.00000
      3      -2.1770      1.00000
      4      -0.6106      1.00000
      5       0.4168      1.00000
      6       1.3482      1.00000
      7       2.9300     -0.03306
      8       3.7658     -0.00000
      9       4.4597     -0.00000
     10       5.4405     -0.00000
     11       6.2204     -0.00000
     12       7.6434     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5550      1.00000
      2      -4.1390      1.00000
      3      -2.1770      1.00000
      4      -0.6106      1.00000
      5       0.4168      1.00000
      6       1.3482      1.00000
      7       2.9300     -0.03306
      8       3.7658     -0.00000
      9       4.4597     -0.00000
     10       5.4405     -0.00000
     11       6.2204     -0.00000
     12       7.6433     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2729      1.00000
      2      -3.2318      1.00000
      3      -1.8910      1.00000
      4      -1.8500      1.00000
      5      -0.2259      1.00000
      6       0.6593      1.00000
      7       2.9145     -0.02809
      8       3.1529     -0.00372
      9       4.3022     -0.00000
     10       5.6267     -0.00000
     11       5.9976     -0.00000
     12       6.4726     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2729      1.00000
      2      -3.2318      1.00000
      3      -1.8910      1.00000
      4      -1.8500      1.00000
      5      -0.2259      1.00000
      6       0.6593      1.00000
      7       2.9145     -0.02809
      8       3.1529     -0.00372
      9       4.3022     -0.00000
     10       5.6267     -0.00000
     11       5.9976     -0.00000
     12       6.4726     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2729      1.00000
      2      -3.2318      1.00000
      3      -1.8910      1.00000
      4      -1.8500      1.00000
      5      -0.2259      1.00000
      6       0.6593      1.00000
      7       2.9145     -0.02809
      8       3.1529     -0.00372
      9       4.3022     -0.00000
     10       5.6267     -0.00000
     11       5.9976     -0.00000
     12       6.4726     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7648      1.00000
      2      -4.3482      1.00000
      3      -2.3752      1.00000
      4       0.3532      1.00000
      5       1.5508      1.00000
      6       1.8432      1.00000
      7       3.0066     -0.02796
      8       3.2963     -0.00013
      9       4.0403     -0.00000
     10       4.7940     -0.00000
     11       5.6263     -0.00000
     12       7.3458     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7648      1.00000
      2      -4.3482      1.00000
      3      -2.3752      1.00000
      4       0.3532      1.00000
      5       1.5508      1.00000
      6       1.8432      1.00000
      7       3.0066     -0.02796
      8       3.2963     -0.00013
      9       4.0403     -0.00000
     10       4.7940     -0.00000
     11       5.6263     -0.00000
     12       7.3458     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7648      1.00000
      2      -4.3482      1.00000
      3      -2.3752      1.00000
      4       0.3532      1.00000
      5       1.5508      1.00000
      6       1.8432      1.00000
      7       3.0066     -0.02796
      8       3.2963     -0.00013
      9       4.0403     -0.00000
     10       4.7940     -0.00000
     11       5.6263     -0.00000
     12       7.3458     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6700      1.00000
      2      -2.2635      1.00000
      3      -1.1796      1.00000
      4      -0.4614      1.00000
      5       0.3043      1.00000
      6       1.2129      1.00000
      7       2.1260      1.00015
      8       2.2956      1.00647
      9       3.5571     -0.00000
     10       4.8104     -0.00000
     11       5.5086     -0.00000
     12       5.7783     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6700      1.00000
      2      -2.2635      1.00000
      3      -1.1796      1.00000
      4      -0.4614      1.00000
      5       0.3043      1.00000
      6       1.2129      1.00000
      7       2.1260      1.00015
      8       2.2956      1.00647
      9       3.5571     -0.00000
     10       4.8104     -0.00000
     11       5.5086     -0.00000
     12       5.7783     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6700      1.00000
      2      -2.2635      1.00000
      3      -1.1796      1.00000
      4      -0.4614      1.00000
      5       0.3043      1.00000
      6       1.2129      1.00000
      7       2.1260      1.00015
      8       2.2956      1.00647
      9       3.5571     -0.00000
     10       4.8104     -0.00000
     11       5.5086     -0.00000
     12       5.7783     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6700      1.00000
      2      -2.2635      1.00000
      3      -1.1796      1.00000
      4      -0.4614      1.00000
      5       0.3043      1.00000
      6       1.2129      1.00000
      7       2.1260      1.00015
      8       2.2956      1.00647
      9       3.5571     -0.00000
     10       4.8104     -0.00000
     11       5.5086     -0.00000
     12       5.7783     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6700      1.00000
      2      -2.2635      1.00000
      3      -1.1796      1.00000
      4      -0.4614      1.00000
      5       0.3043      1.00000
      6       1.2129      1.00000
      7       2.1260      1.00015
      8       2.2956      1.00647
      9       3.5571     -0.00000
     10       4.8104     -0.00000
     11       5.5086     -0.00000
     12       5.7783     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6700      1.00000
      2      -2.2635      1.00000
      3      -1.1796      1.00000
      4      -0.4614      1.00000
      5       0.3043      1.00000
      6       1.2129      1.00000
      7       2.1260      1.00015
      8       2.2956      1.00647
      9       3.5571     -0.00000
     10       4.8104     -0.00000
     11       5.5086     -0.00000
     12       5.7783     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4326      1.00000
      2      -1.3569      1.00000
      3      -1.3565      1.00000
      4      -0.0717      1.00000
      5      -0.0696      1.00000
      6      -0.0263      1.00000
      7       1.6586      1.00000
      8       1.6617      1.00000
      9       3.1414     -0.00451
     10       4.9347     -0.00000
     11       5.3233     -0.00000
     12       5.3273     -0.00000
 Fermi energy:         2.7073009200

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3985      1.00000
      2     -10.0077      1.00000
      3      -8.0363      1.00000
      4      -5.1537      1.00000
      5      -1.8857      1.00000
      6       2.1681      1.00045
      7       4.5281     -0.00000
      8       6.5298     -0.00000
      9       6.7307     -0.00000
     10      10.8445      0.00000
     11      10.8838      0.00000
     12      15.4908      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1905      1.00000
      2      -9.7988      1.00000
      3      -7.8262      1.00000
      4      -4.9394      1.00000
      5      -1.6762      1.00000
      6       2.3727      1.01946
      7       4.7052     -0.00000
      8       6.7025     -0.00000
      9       6.8994     -0.00000
     10      10.9794      0.00000
     11      11.0103      0.00000
     12      12.5906      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1905      1.00000
      2      -9.7988      1.00000
      3      -7.8262      1.00000
      4      -4.9394      1.00000
      5      -1.6762      1.00000
      6       2.3727      1.01946
      7       4.7052     -0.00000
      8       6.7025     -0.00000
      9       6.8994     -0.00000
     10      10.9794      0.00000
     11      11.0103      0.00000
     12      12.5906      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1905      1.00000
      2      -9.7988      1.00000
      3      -7.8262      1.00000
      4      -4.9394      1.00000
      5      -1.6762      1.00000
      6       2.3727      1.01946
      7       4.7052     -0.00000
      8       6.7025     -0.00000
      9       6.8994     -0.00000
     10      10.9794      0.00000
     11      11.0103      0.00000
     12      12.5906      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5663      1.00000
      2      -9.1719      1.00000
      3      -7.1959      1.00000
      4      -4.2978      1.00000
      5      -1.0503      1.00000
      6       2.9616     -0.03521
      7       5.2252     -0.00000
      8       7.1881     -0.00000
      9       7.3689     -0.00000
     10       9.0800      0.00000
     11      10.0724      0.00000
     12      11.4359      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5663      1.00000
      2      -9.1719      1.00000
      3      -7.1959      1.00000
      4      -4.2978      1.00000
      5      -1.0503      1.00000
      6       2.9616     -0.03521
      7       5.2252     -0.00000
      8       7.1881     -0.00000
      9       7.3689     -0.00000
     10       9.0800      0.00000
     11      10.0724      0.00000
     12      11.4359      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5663      1.00000
      2      -9.1719      1.00000
      3      -7.1959      1.00000
      4      -4.2978      1.00000
      5      -1.0503      1.00000
      6       2.9616     -0.03521
      7       5.2252     -0.00000
      8       7.1881     -0.00000
      9       7.3689     -0.00000
     10       9.0800      0.00000
     11      10.0724      0.00000
     12      11.4359      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5253      1.00000
      2      -8.1259      1.00000
      3      -6.1445      1.00000
      4      -3.2335      1.00000
      5      -0.0198      1.00000
      6       3.8056     -0.00000
      7       5.3742     -0.00000
      8       6.2458     -0.00000
      9       6.7471     -0.00000
     10       8.0981     -0.00000
     11       8.2409      0.00000
     12       8.6242      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5253      1.00000
      2      -8.1259      1.00000
      3      -6.1445      1.00000
      4      -3.2335      1.00000
      5      -0.0198      1.00000
      6       3.8056     -0.00000
      7       5.3742     -0.00000
      8       6.2458     -0.00000
      9       6.7471     -0.00000
     10       8.0981     -0.00000
     11       8.2409      0.00000
     12       8.6242      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5253      1.00000
      2      -8.1259      1.00000
      3      -6.1445      1.00000
      4      -3.2335      1.00000
      5      -0.0198      1.00000
      6       3.8056     -0.00000
      7       5.3742     -0.00000
      8       6.2458     -0.00000
      9       6.7471     -0.00000
     10       8.0981     -0.00000
     11       8.2409      0.00000
     12       8.6242      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0654      1.00000
      2      -6.6584      1.00000
      3      -4.6724      1.00000
      4      -1.7692      1.00000
      5       1.2101      1.00000
      6       2.1638      1.00040
      7       3.4681     -0.00000
      8       5.2373     -0.00000
      9       5.4413     -0.00000
     10       7.3854     -0.00000
     11       7.9135     -0.00000
     12       9.2713      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0654      1.00000
      2      -6.6584      1.00000
      3      -4.6724      1.00000
      4      -1.7692      1.00000
      5       1.2101      1.00000
      6       2.1638      1.00040
      7       3.4681     -0.00000
      8       5.2373     -0.00000
      9       5.4413     -0.00000
     10       7.3854     -0.00000
     11       7.9135     -0.00000
     12       9.2717      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0654      1.00000
      2      -6.6584      1.00000
      3      -4.6724      1.00000
      4      -1.7692      1.00000
      5       1.2101      1.00000
      6       2.1638      1.00040
      7       3.4681     -0.00000
      8       5.2373     -0.00000
      9       5.4413     -0.00000
     10       7.3854     -0.00000
     11       7.9135     -0.00000
     12       9.2720      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1831      1.00000
      2      -4.7693      1.00000
      3      -2.8000      1.00000
      4      -1.2260      1.00000
      5      -0.1828      1.00000
      6       0.7514      1.00000
      7       2.3821      1.02166
      8       3.3977     -0.00001
      9       5.1262     -0.00000
     10       6.9481     -0.00000
     11       7.9022     -0.00000
     12       8.9360      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1831      1.00000
      2      -4.7693      1.00000
      3      -2.8000      1.00000
      4      -1.2260      1.00000
      5      -0.1828      1.00000
      6       0.7514      1.00000
      7       2.3821      1.02166
      8       3.3977     -0.00001
      9       5.1262     -0.00000
     10       6.9481     -0.00000
     11       7.9022     -0.00000
     12       8.9349      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1831      1.00000
      2      -4.7693      1.00000
      3      -2.8000      1.00000
      4      -1.2260      1.00000
      5      -0.1828      1.00000
      6       0.7514      1.00000
      7       2.3821      1.02166
      8       3.3977     -0.00001
      9       5.1262     -0.00000
     10       6.9481     -0.00000
     11       7.9022     -0.00000
     12       8.9350      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.8972      1.00000
      2      -3.8619      1.00000
      3      -2.5234      1.00000
      4      -2.4639      1.00000
      5      -0.8254      1.00000
      6       0.0381      1.00000
      7       2.4254      1.03125
      8       2.8025      0.14813
      9       5.2781     -0.00000
     10       5.7315     -0.00000
     11       8.5508      0.00000
     12       9.0745      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8972      1.00000
      2      -3.8619      1.00000
      3      -2.5234      1.00000
      4      -2.4639      1.00000
      5      -0.8254      1.00000
      6       0.0381      1.00000
      7       2.4254      1.03125
      8       2.8025      0.14813
      9       5.2781     -0.00000
     10       5.7315     -0.00000
     11       8.5508      0.00000
     12       9.0745      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.8972      1.00000
      2      -3.8619      1.00000
      3      -2.5234      1.00000
      4      -2.4639      1.00000
      5      -0.8254      1.00000
      6       0.0381      1.00000
      7       2.4254      1.03125
      8       2.8025      0.14813
      9       5.2781     -0.00000
     10       5.7315     -0.00000
     11       8.5508      0.00000
     12       9.0745      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7744      1.00000
      2      -9.3809      1.00000
      3      -7.4061      1.00000
      4      -4.5115      1.00000
      5      -1.2585      1.00000
      6       2.7697      0.25396
      7       5.0548     -0.00000
      8       7.0400     -0.00000
      9       7.2245     -0.00000
     10      10.7097      0.00000
     11      10.7850      0.00000
     12      11.4154      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7744      1.00000
      2      -9.3809      1.00000
      3      -7.4061      1.00000
      4      -4.5115      1.00000
      5      -1.2585      1.00000
      6       2.7697      0.25396
      7       5.0548     -0.00000
      8       7.0400     -0.00000
      9       7.2245     -0.00000
     10      10.7097      0.00000
     11      10.7850      0.00000
     12      11.4151      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7744      1.00000
      2      -9.3809      1.00000
      3      -7.4061      1.00000
      4      -4.5115      1.00000
      5      -1.2585      1.00000
      6       2.7697      0.25396
      7       5.0548     -0.00000
      8       7.0400     -0.00000
      9       7.2245     -0.00000
     10      10.7097      0.00000
     11      10.7850      0.00000
     12      11.4178      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9418      1.00000
      2      -8.5445      1.00000
      3      -6.5652      1.00000
      4      -3.6583      1.00000
      5      -0.4286      1.00000
      6       3.5134     -0.00000
      7       5.7083     -0.00000
      8       7.1387     -0.00000
      9       7.7390     -0.00000
     10       8.1599     -0.00000
     11       8.5452      0.00000
     12       9.5415      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9418      1.00000
      2      -8.5445      1.00000
      3      -6.5652      1.00000
      4      -3.6583      1.00000
      5      -0.4286      1.00000
      6       3.5134     -0.00000
      7       5.7083     -0.00000
      8       7.1387     -0.00000
      9       7.7390     -0.00000
     10       8.1599     -0.00000
     11       8.5452      0.00000
     12       9.5415      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9418      1.00000
      2      -8.5445      1.00000
      3      -6.5652      1.00000
      4      -3.6583      1.00000
      5      -0.4286      1.00000
      6       3.5134     -0.00000
      7       5.7083     -0.00000
      8       7.1387     -0.00000
      9       7.7390     -0.00000
     10       8.1599     -0.00000
     11       8.5452      0.00000
     12       9.5415      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9418      1.00000
      2      -8.5445      1.00000
      3      -6.5652      1.00000
      4      -3.6583      1.00000
      5      -0.4286      1.00000
      6       3.5134     -0.00000
      7       5.7083     -0.00000
      8       7.1387     -0.00000
      9       7.7390     -0.00000
     10       8.1599     -0.00000
     11       8.5452      0.00000
     12       9.5415      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9418      1.00000
      2      -8.5445      1.00000
      3      -6.5652      1.00000
      4      -3.6583      1.00000
      5      -0.4286      1.00000
      6       3.5134     -0.00000
      7       5.7083     -0.00000
      8       7.1387     -0.00000
      9       7.7390     -0.00000
     10       8.1599     -0.00000
     11       8.5452      0.00000
     12       9.5415      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9418      1.00000
      2      -8.5445      1.00000
      3      -6.5652      1.00000
      4      -3.6583      1.00000
      5      -0.4286      1.00000
      6       3.5134     -0.00000
      7       5.7083     -0.00000
      8       7.1387     -0.00000
      9       7.7390     -0.00000
     10       8.1599     -0.00000
     11       8.5452      0.00000
     12       9.5415      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6915      1.00000
      2      -7.2877      1.00000
      3      -5.3029      1.00000
      4      -2.3891      1.00000
      5       0.7781      1.00000
      6       3.6242     -0.00000
      7       4.7573     -0.00000
      8       5.3638     -0.00000
      9       6.7209     -0.00000
     10       7.0866     -0.00000
     11       8.1902      0.00000
     12       8.9120      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6915      1.00000
      2      -7.2877      1.00000
      3      -5.3029      1.00000
      4      -2.3891      1.00000
      5       0.7781      1.00000
      6       3.6242     -0.00000
      7       4.7573     -0.00000
      8       5.3638     -0.00000
      9       6.7209     -0.00000
     10       7.0866     -0.00000
     11       8.1902      0.00000
     12       8.9120      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6915      1.00000
      2      -7.2877      1.00000
      3      -5.3029      1.00000
      4      -2.3891      1.00000
      5       0.7781      1.00000
      6       3.6242     -0.00000
      7       4.7573     -0.00000
      8       5.3638     -0.00000
      9       6.7209     -0.00000
     10       7.0866     -0.00000
     11       8.1902      0.00000
     12       8.9120      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6915      1.00000
      2      -7.2877      1.00000
      3      -5.3029      1.00000
      4      -2.3891      1.00000
      5       0.7781      1.00000
      6       3.6242     -0.00000
      7       4.7573     -0.00000
      8       5.3638     -0.00000
      9       6.7209     -0.00000
     10       7.0866     -0.00000
     11       8.1902      0.00000
     12       8.9120      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6915      1.00000
      2      -7.2877      1.00000
      3      -5.3029      1.00000
      4      -2.3891      1.00000
      5       0.7781      1.00000
      6       3.6242     -0.00000
      7       4.7573     -0.00000
      8       5.3638     -0.00000
      9       6.7209     -0.00000
     10       7.0866     -0.00000
     11       8.1902      0.00000
     12       8.9120      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6915      1.00000
      2      -7.2877      1.00000
      3      -5.3029      1.00000
      4      -2.3891      1.00000
      5       0.7781      1.00000
      6       3.6242     -0.00000
      7       4.7573     -0.00000
      8       5.3638     -0.00000
      9       6.7209     -0.00000
     10       7.0866     -0.00000
     11       8.1902      0.00000
     12       8.9120      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0205      1.00000
      2      -5.6085      1.00000
      3      -3.6246      1.00000
      4      -0.7972      1.00000
      5       0.5005      1.00000
      6       1.9354      1.00000
      7       2.7148      0.47280
      8       3.9520     -0.00000
      9       6.0685     -0.00000
     10       6.6563     -0.00000
     11       7.6123     -0.00000
     12       8.3173      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0205      1.00000
      2      -5.6085      1.00000
      3      -3.6246      1.00000
      4      -0.7972      1.00000
      5       0.5005      1.00000
      6       1.9354      1.00000
      7       2.7148      0.47280
      8       3.9520     -0.00000
      9       6.0685     -0.00000
     10       6.6563     -0.00000
     11       7.6123     -0.00000
     12       8.3173      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0205      1.00000
      2      -5.6085      1.00000
      3      -3.6246      1.00000
      4      -0.7972      1.00000
      5       0.5005      1.00000
      6       1.9354      1.00000
      7       2.7148      0.47280
      8       3.9520     -0.00000
      9       6.0685     -0.00000
     10       6.6563     -0.00000
     11       7.6123     -0.00000
     12       8.3173      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0205      1.00000
      2      -5.6085      1.00000
      3      -3.6246      1.00000
      4      -0.7972      1.00000
      5       0.5005      1.00000
      6       1.9354      1.00000
      7       2.7148      0.47280
      8       3.9520     -0.00000
      9       6.0685     -0.00000
     10       6.6563     -0.00000
     11       7.6123     -0.00000
     12       8.3173      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0205      1.00000
      2      -5.6085      1.00000
      3      -3.6246      1.00000
      4      -0.7972      1.00000
      5       0.5005      1.00000
      6       1.9354      1.00000
      7       2.7148      0.47280
      8       3.9520     -0.00000
      9       6.0685     -0.00000
     10       6.6563     -0.00000
     11       7.6123     -0.00000
     12       8.3173      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0205      1.00000
      2      -5.6085      1.00000
      3      -3.6246      1.00000
      4      -0.7972      1.00000
      5       0.5005      1.00000
      6       1.9354      1.00000
      7       2.7148      0.47280
      8       3.9520     -0.00000
      9       6.0685     -0.00000
     10       6.6563     -0.00000
     11       7.6123     -0.00000
     12       8.3173      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9260      1.00000
      2      -3.5148      1.00000
      3      -2.4242      1.00000
      4      -1.6671      1.00000
      5      -0.9154      1.00000
      6       0.9850      1.00000
      7       1.7488      1.00000
      8       3.9534     -0.00000
      9       4.5243     -0.00000
     10       6.7193     -0.00000
     11       7.1605     -0.00000
     12       8.0726     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9260      1.00000
      2      -3.5148      1.00000
      3      -2.4242      1.00000
      4      -1.6671      1.00000
      5      -0.9154      1.00000
      6       0.9850      1.00000
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      8       3.9534     -0.00000
      9       4.5243     -0.00000
     10       6.7193     -0.00000
     11       7.1605     -0.00000
     12       8.0726     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9260      1.00000
      2      -3.5148      1.00000
      3      -2.4242      1.00000
      4      -1.6671      1.00000
      5      -0.9154      1.00000
      6       0.9850      1.00000
      7       1.7488      1.00000
      8       3.9534     -0.00000
      9       4.5243     -0.00000
     10       6.7193     -0.00000
     11       7.1605     -0.00000
     12       8.0726     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9260      1.00000
      2      -3.5148      1.00000
      3      -2.4242      1.00000
      4      -1.6671      1.00000
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      6       0.9850      1.00000
      7       1.7488      1.00000
      8       3.9534     -0.00000
      9       4.5243     -0.00000
     10       6.7193     -0.00000
     11       7.1605     -0.00000
     12       8.0726     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9260      1.00000
      2      -3.5148      1.00000
      3      -2.4242      1.00000
      4      -1.6671      1.00000
      5      -0.9154      1.00000
      6       0.9850      1.00000
      7       1.7488      1.00000
      8       3.9534     -0.00000
      9       4.5243     -0.00000
     10       6.7193     -0.00000
     11       7.1605     -0.00000
     12       8.0726     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9260      1.00000
      2      -3.5148      1.00000
      3      -2.4242      1.00000
      4      -1.6671      1.00000
      5      -0.9154      1.00000
      6       0.9850      1.00000
      7       1.7488      1.00000
      8       3.9534     -0.00000
      9       4.5243     -0.00000
     10       6.7193     -0.00000
     11       7.1605     -0.00000
     12       8.0726     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9001      1.00000
      2      -7.4973      1.00000
      3      -5.5132      1.00000
      4      -2.5983      1.00000
      5       0.5902      1.00000
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      7       5.7066     -0.00000
      8       6.1623     -0.00000
      9       6.8384     -0.00000
     10       7.1907     -0.00000
     11       7.3264     -0.00000
     12       8.7105      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.9001      1.00000
      2      -7.4973      1.00000
      3      -5.5132      1.00000
      4      -2.5983      1.00000
      5       0.5902      1.00000
      6       4.2836     -0.00000
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      8       6.1623     -0.00000
      9       6.8384     -0.00000
     10       7.1907     -0.00000
     11       7.3264     -0.00000
     12       8.7105      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9001      1.00000
      2      -7.4973      1.00000
      3      -5.5132      1.00000
      4      -2.5983      1.00000
      5       0.5902      1.00000
      6       4.2836     -0.00000
      7       5.7066     -0.00000
      8       6.1623     -0.00000
      9       6.8384     -0.00000
     10       7.1907     -0.00000
     11       7.3264     -0.00000
     12       8.7105      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4389      1.00000
      2      -6.0284      1.00000
      3      -4.0419      1.00000
      4      -1.1475      1.00000
      5       1.7929      1.00000
      6       2.7514      0.32600
      7       4.0385     -0.00000
      8       4.7879     -0.00000
      9       5.6848     -0.00000
     10       5.9777     -0.00000
     11       6.6593     -0.00000
     12       7.7844     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4389      1.00000
      2      -6.0284      1.00000
      3      -4.0419      1.00000
      4      -1.1475      1.00000
      5       1.7929      1.00000
      6       2.7514      0.32600
      7       4.0385     -0.00000
      8       4.7879     -0.00000
      9       5.6848     -0.00000
     10       5.9777     -0.00000
     11       6.6593     -0.00000
     12       7.7844     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4389      1.00000
      2      -6.0284      1.00000
      3      -4.0419      1.00000
      4      -1.1475      1.00000
      5       1.7929      1.00000
      6       2.7514      0.32600
      7       4.0385     -0.00000
      8       4.7879     -0.00000
      9       5.6848     -0.00000
     10       5.9777     -0.00000
     11       6.6593     -0.00000
     12       7.7844     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4389      1.00000
      2      -6.0284      1.00000
      3      -4.0419      1.00000
      4      -1.1475      1.00000
      5       1.7929      1.00000
      6       2.7514      0.32600
      7       4.0385     -0.00000
      8       4.7879     -0.00000
      9       5.6848     -0.00000
     10       5.9777     -0.00000
     11       6.6593     -0.00000
     12       7.7844     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4389      1.00000
      2      -6.0284      1.00000
      3      -4.0419      1.00000
      4      -1.1475      1.00000
      5       1.7929      1.00000
      6       2.7514      0.32600
      7       4.0385     -0.00000
      8       4.7879     -0.00000
      9       5.6848     -0.00000
     10       5.9777     -0.00000
     11       6.6593     -0.00000
     12       7.7844     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4389      1.00000
      2      -6.0284      1.00000
      3      -4.0419      1.00000
      4      -1.1475      1.00000
      5       1.7929      1.00000
      6       2.7514      0.32600
      7       4.0385     -0.00000
      8       4.7879     -0.00000
      9       5.6848     -0.00000
     10       5.9777     -0.00000
     11       6.6593     -0.00000
     12       7.7844     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5550      1.00000
      2      -4.1390      1.00000
      3      -2.1770      1.00000
      4      -0.6106      1.00000
      5       0.4168      1.00000
      6       1.3482      1.00000
      7       2.9300     -0.03306
      8       3.7658     -0.00000
      9       4.4597     -0.00000
     10       5.4405     -0.00000
     11       6.2204     -0.00000
     12       7.6435     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5550      1.00000
      2      -4.1390      1.00000
      3      -2.1770      1.00000
      4      -0.6106      1.00000
      5       0.4168      1.00000
      6       1.3481      1.00000
      7       2.9300     -0.03306
      8       3.7658     -0.00000
      9       4.4597     -0.00000
     10       5.4405     -0.00000
     11       6.2204     -0.00000
     12       7.6435     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5550      1.00000
      2      -4.1390      1.00000
      3      -2.1770      1.00000
      4      -0.6106      1.00000
      5       0.4168      1.00000
      6       1.3482      1.00000
      7       2.9300     -0.03306
      8       3.7658     -0.00000
      9       4.4597     -0.00000
     10       5.4405     -0.00000
     11       6.2204     -0.00000
     12       7.6436     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5550      1.00000
      2      -4.1390      1.00000
      3      -2.1770      1.00000
      4      -0.6106      1.00000
      5       0.4168      1.00000
      6       1.3482      1.00000
      7       2.9300     -0.03306
      8       3.7658     -0.00000
      9       4.4597     -0.00000
     10       5.4405     -0.00000
     11       6.2204     -0.00000
     12       7.6436     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5550      1.00000
      2      -4.1390      1.00000
      3      -2.1770      1.00000
      4      -0.6106      1.00000
      5       0.4168      1.00000
      6       1.3482      1.00000
      7       2.9300     -0.03306
      8       3.7658     -0.00000
      9       4.4597     -0.00000
     10       5.4405     -0.00000
     11       6.2204     -0.00000
     12       7.6436     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5550      1.00000
      2      -4.1390      1.00000
      3      -2.1770      1.00000
      4      -0.6106      1.00000
      5       0.4168      1.00000
      6       1.3481      1.00000
      7       2.9300     -0.03306
      8       3.7658     -0.00000
      9       4.4597     -0.00000
     10       5.4405     -0.00000
     11       6.2204     -0.00000
     12       7.6435     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2729      1.00000
      2      -3.2318      1.00000
      3      -1.8910      1.00000
      4      -1.8500      1.00000
      5      -0.2259      1.00000
      6       0.6593      1.00000
      7       2.9145     -0.02809
      8       3.1529     -0.00372
      9       4.3022     -0.00000
     10       5.6267     -0.00000
     11       5.9976     -0.00000
     12       6.4726     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2729      1.00000
      2      -3.2318      1.00000
      3      -1.8910      1.00000
      4      -1.8500      1.00000
      5      -0.2259      1.00000
      6       0.6593      1.00000
      7       2.9145     -0.02809
      8       3.1529     -0.00372
      9       4.3022     -0.00000
     10       5.6267     -0.00000
     11       5.9976     -0.00000
     12       6.4726     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2729      1.00000
      2      -3.2318      1.00000
      3      -1.8910      1.00000
      4      -1.8500      1.00000
      5      -0.2259      1.00000
      6       0.6593      1.00000
      7       2.9145     -0.02809
      8       3.1529     -0.00372
      9       4.3022     -0.00000
     10       5.6267     -0.00000
     11       5.9976     -0.00000
     12       6.4726     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7648      1.00000
      2      -4.3482      1.00000
      3      -2.3752      1.00000
      4       0.3532      1.00000
      5       1.5508      1.00000
      6       1.8432      1.00000
      7       3.0066     -0.02796
      8       3.2963     -0.00013
      9       4.0403     -0.00000
     10       4.7940     -0.00000
     11       5.6263     -0.00000
     12       7.3458     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7648      1.00000
      2      -4.3482      1.00000
      3      -2.3752      1.00000
      4       0.3532      1.00000
      5       1.5508      1.00000
      6       1.8432      1.00000
      7       3.0066     -0.02796
      8       3.2963     -0.00013
      9       4.0403     -0.00000
     10       4.7940     -0.00000
     11       5.6263     -0.00000
     12       7.3458     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7648      1.00000
      2      -4.3482      1.00000
      3      -2.3752      1.00000
      4       0.3532      1.00000
      5       1.5508      1.00000
      6       1.8432      1.00000
      7       3.0066     -0.02796
      8       3.2963     -0.00013
      9       4.0403     -0.00000
     10       4.7940     -0.00000
     11       5.6263     -0.00000
     12       7.3458     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6700      1.00000
      2      -2.2635      1.00000
      3      -1.1796      1.00000
      4      -0.4614      1.00000
      5       0.3043      1.00000
      6       1.2129      1.00000
      7       2.1260      1.00015
      8       2.2956      1.00647
      9       3.5571     -0.00000
     10       4.8104     -0.00000
     11       5.5086     -0.00000
     12       5.7783     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6700      1.00000
      2      -2.2635      1.00000
      3      -1.1796      1.00000
      4      -0.4614      1.00000
      5       0.3043      1.00000
      6       1.2129      1.00000
      7       2.1260      1.00015
      8       2.2956      1.00647
      9       3.5571     -0.00000
     10       4.8104     -0.00000
     11       5.5086     -0.00000
     12       5.7783     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6700      1.00000
      2      -2.2635      1.00000
      3      -1.1796      1.00000
      4      -0.4614      1.00000
      5       0.3043      1.00000
      6       1.2129      1.00000
      7       2.1260      1.00015
      8       2.2956      1.00647
      9       3.5571     -0.00000
     10       4.8104     -0.00000
     11       5.5086     -0.00000
     12       5.7783     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6700      1.00000
      2      -2.2635      1.00000
      3      -1.1796      1.00000
      4      -0.4614      1.00000
      5       0.3043      1.00000
      6       1.2129      1.00000
      7       2.1260      1.00015
      8       2.2956      1.00647
      9       3.5571     -0.00000
     10       4.8104     -0.00000
     11       5.5086     -0.00000
     12       5.7783     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6700      1.00000
      2      -2.2635      1.00000
      3      -1.1796      1.00000
      4      -0.4614      1.00000
      5       0.3043      1.00000
      6       1.2129      1.00000
      7       2.1260      1.00015
      8       2.2956      1.00647
      9       3.5571     -0.00000
     10       4.8104     -0.00000
     11       5.5086     -0.00000
     12       5.7783     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6700      1.00000
      2      -2.2635      1.00000
      3      -1.1796      1.00000
      4      -0.4614      1.00000
      5       0.3043      1.00000
      6       1.2129      1.00000
      7       2.1260      1.00015
      8       2.2956      1.00647
      9       3.5571     -0.00000
     10       4.8104     -0.00000
     11       5.5086     -0.00000
     12       5.7783     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4326      1.00000
      2      -1.3569      1.00000
      3      -1.3565      1.00000
      4      -0.0717      1.00000
      5      -0.0696      1.00000
      6      -0.0263      1.00000
      7       1.6586      1.00000
      8       1.6617      1.00000
      9       3.1414     -0.00451
     10       4.9347     -0.00000
     11       5.3233     -0.00000
     12       5.3273     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.085  13.802  -0.000  -0.002  -0.000  -0.000  -0.007  -0.000
 13.802  23.557  -0.000  -0.004  -0.000  -0.000  -0.011  -0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000  -0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.011  -0.000   5.471  -0.000  -0.000  15.782  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.085  13.802  -0.000  -0.002  -0.000  -0.000  -0.007  -0.000
 13.802  23.557  -0.000  -0.004  -0.000  -0.000  -0.011  -0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000  -0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.011  -0.000   5.471  -0.000  -0.000  15.782  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
116.080 -61.998   0.000  -0.193  -0.000  -0.000  -0.006  -0.000
-61.998  33.114  -0.000   0.094   0.000   0.000   0.005   0.000
  0.000  -0.000   2.110   0.000  -0.000  -0.327  -0.000   0.000
 -0.193   0.094   0.000   1.661   0.000  -0.000  -0.255  -0.000
 -0.000   0.000  -0.000   0.000   2.110   0.000  -0.000  -0.327
 -0.000   0.000  -0.327  -0.000   0.000   0.051   0.000  -0.000
 -0.006   0.005  -0.000  -0.255  -0.000   0.000   0.039   0.000
 -0.000   0.000   0.000  -0.000  -0.327  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0014: real time      0.0015
    FORHF :  cpu time    265.9830: real time    267.8906
    FORNL :  cpu time      0.3719: real time      0.3770
    FORCOR:  cpu time      1.8813: real time      1.8921
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.334E-06 0.830E-06 0.157E+03   0.500E-13 0.287E-13 -.156E+03   0.307E-06 -.839E-06 -.110E+01
   -.279E-06 0.118E-05 0.536E+02   -.151E-12 -.908E-13 -.534E+02   0.442E-06 -.166E-05 -.222E+00
   -.979E-06 0.123E-05 -.535E+02   0.149E-12 0.930E-13 0.533E+02   0.140E-05 -.178E-05 0.191E+00
   0.493E-06 -.156E-05 -.157E+03   -.473E-13 -.260E-13 0.156E+03   -.433E-06 0.170E-05 0.114E+01
 -----------------------------------------------------------------------------------------------
   -.156E-05 0.161E-05 -.138E-01   0.721E-15 0.484E-14 0.000E+00   0.172E-05 -.258E-05 0.118E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000      0.000000      0.030647
      1.42873      0.82488      2.34605        -0.000001     -0.000001     -0.005646
      2.85746      1.64976      4.61914         0.000001      0.000000     -0.010824
      0.00000      0.00000      6.96144         0.000000      0.000000     -0.014178
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000001     -0.001711


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.94521819 eV

  energy  without entropy=      -10.94159845  energy(sigma->0) =      -10.94401161
 
 d Force = 0.1941039E-04[ 0.134E-04, 0.255E-04]  d Energy = 0.2189935E-04-0.249E-05
 d Force =-0.1892582E+00[-0.189E+00,-0.189E+00]  d Ewald  =-0.1892582E+00 0.335E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.8674: real time      1.8784


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.169E-04   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.6384
 eigenvalue spectrum of G is  3.0490  2.2278


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0054: real time      0.0532
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0487: real time      0.0489
    POTLOK:  cpu time      1.8683: real time      1.8803
    EDDIAG:  cpu time    323.4879: real time    326.1347
    CHARGE:  cpu time      0.2014: real time      0.2032
 writing wavefunctions
     LOOP+:  cpu time   1892.2521: real time   1907.8838


--------------------------------------- Iteration     33(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6439: real time      0.6495
    SETDIJ:  cpu time      1.2350: real time      1.2403
    TRIAL :  cpu time    322.3717: real time    325.0054
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2024: real time      0.2042
    --------------------------------------------
      LOOP:  cpu time    324.4634: real time    327.1105

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3384308E-04  (-0.8084358E-04)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0008614 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.84842745
  -Hartree energ DENC   =      -518.18834582
  -exchange      EXHF   =        26.56217368
  -V(xc)+E(xc)   XCENC  =       -66.86854999
  PAW double counting   =     81262.31249742   -81181.55046983
  entropy T*S    EENTRO =        -0.00359560
  eigenvalues    EBANDS =       -34.96674229
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94517723 eV

  energy without entropy =      -10.94158163  energy(sigma->0) =      -10.94397870
  exchange ACFDT corr.  =        -0.00472580  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6492
    SETDIJ:  cpu time      1.2333: real time      1.2385
    TRIAL :  cpu time    321.9837: real time    324.6252
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2024: real time      0.2042
    --------------------------------------------
      LOOP:  cpu time    324.0667: real time    326.7208

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4277824E-04  (-0.2131254E-04)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0008608 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.84842745
  -Hartree energ DENC   =      -518.29850271
  -exchange      EXHF   =        26.56287125
  -V(xc)+E(xc)   XCENC  =       -66.86831927
  PAW double counting   =     81264.22742503   -81183.46542900
  entropy T*S    EENTRO =        -0.00359159
  eigenvalues    EBANDS =       -34.85753031
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94522001 eV

  energy without entropy =      -10.94162843  energy(sigma->0) =      -10.94402282
  exchange ACFDT corr.  =        -0.00472659  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6440: real time      0.6497
    SETDIJ:  cpu time      1.2337: real time      1.2391
    TRIAL :  cpu time    323.3124: real time    325.9392
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2020: real time      0.2037
    --------------------------------------------
      LOOP:  cpu time    325.3957: real time    328.0354

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1333948E-04  (-0.2402319E-04)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0008590 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.84842745
  -Hartree energ DENC   =      -518.37192877
  -exchange      EXHF   =        26.56340360
  -V(xc)+E(xc)   XCENC  =       -66.86814035
  PAW double counting   =     81266.00244006   -81185.24044541
  entropy T*S    EENTRO =        -0.00359128
  eigenvalues    EBANDS =       -34.78483150
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94523335 eV

  energy without entropy =      -10.94164207  energy(sigma->0) =      -10.94403626
  exchange ACFDT corr.  =        -0.00472608  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6441: real time      0.6494
    SETDIJ:  cpu time      1.2335: real time      1.2388
    TRIAL :  cpu time    323.0472: real time    325.6727
    CORREC:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.2025: real time      0.2042
    --------------------------------------------
      LOOP:  cpu time    325.1309: real time    327.7688

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1516983E-04  (-0.1022455E-04)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0008567 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.84842745
  -Hartree energ DENC   =      -518.36659923
  -exchange      EXHF   =        26.56348399
  -V(xc)+E(xc)   XCENC  =       -66.86811164
  PAW double counting   =     81266.83728628   -81186.07526704
  entropy T*S    EENTRO =        -0.00359251
  eigenvalues    EBANDS =       -34.79031020
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94524852 eV

  energy without entropy =      -10.94165601  energy(sigma->0) =      -10.94405102
  exchange ACFDT corr.  =        -0.00472401  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6493
    SETDIJ:  cpu time      1.2322: real time      1.2376
    TRIAL :  cpu time    323.0501: real time    325.6911
    CORREC:  cpu time      0.0031: real time      0.0032
    EDDIAG:  cpu time    322.6799: real time    325.3440
    CHARGE:  cpu time      0.2017: real time      0.2034
    --------------------------------------------
      LOOP:  cpu time    647.8115: real time    653.1292

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6964197E-05  (-0.6795346E-05)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0008549 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.84842745
  -Hartree energ DENC   =      -518.32755775
  -exchange      EXHF   =        26.56322837
  -V(xc)+E(xc)   XCENC  =       -66.86816081
  PAW double counting   =     81267.28791343   -81186.52587307
  entropy T*S    EENTRO =        -0.00359275
  eigenvalues    EBANDS =       -34.82917413
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94525549 eV

  energy without entropy =      -10.94166273  energy(sigma->0) =      -10.94405790
  exchange ACFDT corr.  =        -0.00472162  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9017


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4525       2 -70.3480       3 -70.3394       4 -70.4385
 
 
 
 E-fermi :   2.7077     XC(G=0):  -4.7705     alpha+bet : -8.1680

 Fermi energy:         2.7077453903

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4011      1.00000
      2     -10.0085      1.00000
      3      -8.0366      1.00000
      4      -5.1530      1.00000
      5      -1.8856      1.00000
      6       2.1700      1.00047
      7       4.5287     -0.00000
      8       6.5305     -0.00000
      9       6.7307     -0.00000
     10      10.8436      0.00000
     11      10.8847      0.00000
     12      15.4897      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1931      1.00000
      2      -9.7996      1.00000
      3      -7.8265      1.00000
      4      -4.9386      1.00000
      5      -1.6761      1.00000
      6       2.3745      1.01988
      7       4.7058     -0.00000
      8       6.7031     -0.00000
      9       6.8994     -0.00000
     10      10.9792      0.00000
     11      11.0106      0.00000
     12      12.5881      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1931      1.00000
      2      -9.7996      1.00000
      3      -7.8265      1.00000
      4      -4.9386      1.00000
      5      -1.6761      1.00000
      6       2.3745      1.01988
      7       4.7058     -0.00000
      8       6.7031     -0.00000
      9       6.8994     -0.00000
     10      10.9792      0.00000
     11      11.0106      0.00000
     12      12.5881      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1931      1.00000
      2      -9.7996      1.00000
      3      -7.8265      1.00000
      4      -4.9386      1.00000
      5      -1.6761      1.00000
      6       2.3745      1.01988
      7       4.7058     -0.00000
      8       6.7031     -0.00000
      9       6.8994     -0.00000
     10      10.9792      0.00000
     11      11.0106      0.00000
     12      12.5881      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5689      1.00000
      2      -9.1727      1.00000
      3      -7.1962      1.00000
      4      -4.2971      1.00000
      5      -1.0502      1.00000
      6       2.9632     -0.03511
      7       5.2257     -0.00000
      8       7.1886     -0.00000
      9       7.3689     -0.00000
     10       9.0775      0.00000
     11      10.0716      0.00000
     12      11.4356      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5689      1.00000
      2      -9.1727      1.00000
      3      -7.1962      1.00000
      4      -4.2971      1.00000
      5      -1.0502      1.00000
      6       2.9632     -0.03511
      7       5.2257     -0.00000
      8       7.1886     -0.00000
      9       7.3689     -0.00000
     10       9.0775      0.00000
     11      10.0716      0.00000
     12      11.4356      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5689      1.00000
      2      -9.1727      1.00000
      3      -7.1962      1.00000
      4      -4.2971      1.00000
      5      -1.0502      1.00000
      6       2.9632     -0.03511
      7       5.2257     -0.00000
      8       7.1886     -0.00000
      9       7.3689     -0.00000
     10       9.0775      0.00000
     11      10.0716      0.00000
     12      11.4356      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5279      1.00000
      2      -8.1267      1.00000
      3      -6.1448      1.00000
      4      -3.2328      1.00000
      5      -0.0198      1.00000
      6       3.8066     -0.00000
      7       5.3725     -0.00000
      8       6.2457     -0.00000
      9       6.7464     -0.00000
     10       8.0984     -0.00000
     11       8.2407      0.00000
     12       8.6243      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5279      1.00000
      2      -8.1267      1.00000
      3      -6.1448      1.00000
      4      -3.2328      1.00000
      5      -0.0198      1.00000
      6       3.8066     -0.00000
      7       5.3725     -0.00000
      8       6.2457     -0.00000
      9       6.7464     -0.00000
     10       8.0984     -0.00000
     11       8.2407      0.00000
     12       8.6243      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5279      1.00000
      2      -8.1267      1.00000
      3      -6.1448      1.00000
      4      -3.2328      1.00000
      5      -0.0198      1.00000
      6       3.8066     -0.00000
      7       5.3725     -0.00000
      8       6.2457     -0.00000
      9       6.7464     -0.00000
     10       8.0984     -0.00000
     11       8.2407      0.00000
     12       8.6243      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0680      1.00000
      2      -6.6593      1.00000
      3      -4.6727      1.00000
      4      -1.7685      1.00000
      5       1.2094      1.00000
      6       2.1617      1.00039
      7       3.4672     -0.00000
      8       5.2374     -0.00000
      9       5.4420     -0.00000
     10       7.3859     -0.00000
     11       7.9140     -0.00000
     12       9.2721      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0680      1.00000
      2      -6.6593      1.00000
      3      -4.6727      1.00000
      4      -1.7685      1.00000
      5       1.2094      1.00000
      6       2.1617      1.00039
      7       3.4672     -0.00000
      8       5.2374     -0.00000
      9       5.4420     -0.00000
     10       7.3859     -0.00000
     11       7.9140     -0.00000
     12       9.2748      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0680      1.00000
      2      -6.6593      1.00000
      3      -4.6727      1.00000
      4      -1.7685      1.00000
      5       1.2094      1.00000
      6       2.1617      1.00039
      7       3.4672     -0.00000
      8       5.2374     -0.00000
      9       5.4420     -0.00000
     10       7.3859     -0.00000
     11       7.9140     -0.00000
     12       9.2817      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1858      1.00000
      2      -4.7701      1.00000
      3      -2.8004      1.00000
      4      -1.2287      1.00000
      5      -0.1830      1.00000
      6       0.7513      1.00000
      7       2.3818      1.02157
      8       3.3976     -0.00001
      9       5.1267     -0.00000
     10       6.9493     -0.00000
     11       7.9023     -0.00000
     12       8.9407      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1858      1.00000
      2      -4.7701      1.00000
      3      -2.8004      1.00000
      4      -1.2287      1.00000
      5      -0.1830      1.00000
      6       0.7513      1.00000
      7       2.3818      1.02157
      8       3.3976     -0.00001
      9       5.1267     -0.00000
     10       6.9493     -0.00000
     11       7.9023     -0.00000
     12       8.9356      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1858      1.00000
      2      -4.7701      1.00000
      3      -2.8004      1.00000
      4      -1.2287      1.00000
      5      -0.1830      1.00000
      6       0.7513      1.00000
      7       2.3818      1.02157
      8       3.3976     -0.00001
      9       5.1267     -0.00000
     10       6.9493     -0.00000
     11       7.9023     -0.00000
     12       8.9352      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9000      1.00000
      2      -3.8647      1.00000
      3      -2.5245      1.00000
      4      -2.4646      1.00000
      5      -0.8257      1.00000
      6       0.0379      1.00000
      7       2.4260      1.03136
      8       2.8032      0.14486
      9       5.2780     -0.00000
     10       5.7317     -0.00000
     11       8.5521      0.00000
     12       9.0748      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9000      1.00000
      2      -3.8647      1.00000
      3      -2.5245      1.00000
      4      -2.4646      1.00000
      5      -0.8257      1.00000
      6       0.0379      1.00000
      7       2.4260      1.03136
      8       2.8032      0.14486
      9       5.2780     -0.00000
     10       5.7317     -0.00000
     11       8.5521      0.00000
     12       9.0751      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9000      1.00000
      2      -3.8647      1.00000
      3      -2.5245      1.00000
      4      -2.4646      1.00000
      5      -0.8257      1.00000
      6       0.0379      1.00000
      7       2.4260      1.03136
      8       2.8032      0.14486
      9       5.2780     -0.00000
     10       5.7317     -0.00000
     11       8.5521      0.00000
     12       9.0747      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7770      1.00000
      2      -9.3817      1.00000
      3      -7.4063      1.00000
      4      -4.5107      1.00000
      5      -1.2584      1.00000
      6       2.7714      0.24773
      7       5.0554     -0.00000
      8       7.0406     -0.00000
      9       7.2245     -0.00000
     10      10.7081      0.00000
     11      10.7824      0.00000
     12      11.4145      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7770      1.00000
      2      -9.3817      1.00000
      3      -7.4063      1.00000
      4      -4.5107      1.00000
      5      -1.2584      1.00000
      6       2.7714      0.24773
      7       5.0554     -0.00000
      8       7.0406     -0.00000
      9       7.2245     -0.00000
     10      10.7080      0.00000
     11      10.7824      0.00000
     12      11.4170      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7770      1.00000
      2      -9.3817      1.00000
      3      -7.4063      1.00000
      4      -4.5107      1.00000
      5      -1.2584      1.00000
      6       2.7714      0.24773
      7       5.0554     -0.00000
      8       7.0406     -0.00000
      9       7.2245     -0.00000
     10      10.7080      0.00000
     11      10.7824      0.00000
     12      11.4143      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9444      1.00000
      2      -8.5453      1.00000
      3      -6.5655      1.00000
      4      -3.6576      1.00000
      5      -0.4286      1.00000
      6       3.5149     -0.00000
      7       5.7088     -0.00000
      8       7.1368     -0.00000
      9       7.7392     -0.00000
     10       8.1594     -0.00000
     11       8.5444      0.00000
     12       9.5392      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9444      1.00000
      2      -8.5453      1.00000
      3      -6.5655      1.00000
      4      -3.6576      1.00000
      5      -0.4286      1.00000
      6       3.5149     -0.00000
      7       5.7088     -0.00000
      8       7.1368     -0.00000
      9       7.7392     -0.00000
     10       8.1594     -0.00000
     11       8.5444      0.00000
     12       9.5392      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9444      1.00000
      2      -8.5453      1.00000
      3      -6.5655      1.00000
      4      -3.6576      1.00000
      5      -0.4286      1.00000
      6       3.5149     -0.00000
      7       5.7088     -0.00000
      8       7.1368     -0.00000
      9       7.7392     -0.00000
     10       8.1594     -0.00000
     11       8.5444      0.00000
     12       9.5392      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9444      1.00000
      2      -8.5453      1.00000
      3      -6.5655      1.00000
      4      -3.6576      1.00000
      5      -0.4286      1.00000
      6       3.5149     -0.00000
      7       5.7088     -0.00000
      8       7.1368     -0.00000
      9       7.7392     -0.00000
     10       8.1594     -0.00000
     11       8.5444      0.00000
     12       9.5391      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9444      1.00000
      2      -8.5453      1.00000
      3      -6.5655      1.00000
      4      -3.6576      1.00000
      5      -0.4286      1.00000
      6       3.5149     -0.00000
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      8       7.1368     -0.00000
      9       7.7392     -0.00000
     10       8.1594     -0.00000
     11       8.5444      0.00000
     12       9.5392      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9444      1.00000
      2      -8.5453      1.00000
      3      -6.5655      1.00000
      4      -3.6576      1.00000
      5      -0.4286      1.00000
      6       3.5149     -0.00000
      7       5.7088     -0.00000
      8       7.1368     -0.00000
      9       7.7392     -0.00000
     10       8.1594     -0.00000
     11       8.5444      0.00000
     12       9.5392      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6941      1.00000
      2      -7.2885      1.00000
      3      -5.3032      1.00000
      4      -2.3884      1.00000
      5       0.7780      1.00000
      6       3.6220     -0.00000
      7       4.7576     -0.00000
      8       5.3635     -0.00000
      9       6.7209     -0.00000
     10       7.0865     -0.00000
     11       8.1883      0.00000
     12       8.9126      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6941      1.00000
      2      -7.2885      1.00000
      3      -5.3032      1.00000
      4      -2.3884      1.00000
      5       0.7780      1.00000
      6       3.6220     -0.00000
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      8       5.3635     -0.00000
      9       6.7209     -0.00000
     10       7.0865     -0.00000
     11       8.1883      0.00000
     12       8.9126      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6941      1.00000
      2      -7.2885      1.00000
      3      -5.3032      1.00000
      4      -2.3884      1.00000
      5       0.7780      1.00000
      6       3.6220     -0.00000
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      8       5.3635     -0.00000
      9       6.7209     -0.00000
     10       7.0865     -0.00000
     11       8.1883      0.00000
     12       8.9126      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6941      1.00000
      2      -7.2885      1.00000
      3      -5.3032      1.00000
      4      -2.3884      1.00000
      5       0.7780      1.00000
      6       3.6220     -0.00000
      7       4.7576     -0.00000
      8       5.3635     -0.00000
      9       6.7209     -0.00000
     10       7.0865     -0.00000
     11       8.1883      0.00000
     12       8.9126      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6941      1.00000
      2      -7.2885      1.00000
      3      -5.3032      1.00000
      4      -2.3884      1.00000
      5       0.7780      1.00000
      6       3.6220     -0.00000
      7       4.7576     -0.00000
      8       5.3635     -0.00000
      9       6.7209     -0.00000
     10       7.0865     -0.00000
     11       8.1883      0.00000
     12       8.9126      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6941      1.00000
      2      -7.2885      1.00000
      3      -5.3032      1.00000
      4      -2.3884      1.00000
      5       0.7780      1.00000
      6       3.6220     -0.00000
      7       4.7576     -0.00000
      8       5.3635     -0.00000
      9       6.7209     -0.00000
     10       7.0865     -0.00000
     11       8.1883      0.00000
     12       8.9126      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0231      1.00000
      2      -5.6094      1.00000
      3      -3.6250      1.00000
      4      -0.7969      1.00000
      5       0.4980      1.00000
      6       1.9346      1.00000
      7       2.7146      0.47283
      8       3.9516     -0.00000
      9       6.0691     -0.00000
     10       6.6570     -0.00000
     11       7.6107     -0.00000
     12       8.3174      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0231      1.00000
      2      -5.6094      1.00000
      3      -3.6250      1.00000
      4      -0.7969      1.00000
      5       0.4980      1.00000
      6       1.9346      1.00000
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      8       3.9516     -0.00000
      9       6.0691     -0.00000
     10       6.6570     -0.00000
     11       7.6107     -0.00000
     12       8.3174      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0231      1.00000
      2      -5.6094      1.00000
      3      -3.6250      1.00000
      4      -0.7969      1.00000
      5       0.4980      1.00000
      6       1.9346      1.00000
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      8       3.9516     -0.00000
      9       6.0691     -0.00000
     10       6.6570     -0.00000
     11       7.6107     -0.00000
     12       8.3174      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0231      1.00000
      2      -5.6094      1.00000
      3      -3.6250      1.00000
      4      -0.7969      1.00000
      5       0.4980      1.00000
      6       1.9346      1.00000
      7       2.7146      0.47283
      8       3.9516     -0.00000
      9       6.0691     -0.00000
     10       6.6570     -0.00000
     11       7.6107     -0.00000
     12       8.3174      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0231      1.00000
      2      -5.6094      1.00000
      3      -3.6250      1.00000
      4      -0.7969      1.00000
      5       0.4980      1.00000
      6       1.9346      1.00000
      7       2.7146      0.47283
      8       3.9516     -0.00000
      9       6.0691     -0.00000
     10       6.6570     -0.00000
     11       7.6107     -0.00000
     12       8.3174      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0231      1.00000
      2      -5.6094      1.00000
      3      -3.6250      1.00000
      4      -0.7969      1.00000
      5       0.4980      1.00000
      6       1.9346      1.00000
      7       2.7146      0.47283
      8       3.9516     -0.00000
      9       6.0691     -0.00000
     10       6.6570     -0.00000
     11       7.6107     -0.00000
     12       8.3174      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9288      1.00000
      2      -3.5157      1.00000
      3      -2.4270      1.00000
      4      -1.6677      1.00000
      5      -0.9160      1.00000
      6       0.9848      1.00000
      7       1.7492      1.00000
      8       3.9540     -0.00000
      9       4.5242     -0.00000
     10       6.7188     -0.00000
     11       7.1590     -0.00000
     12       8.0730     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9288      1.00000
      2      -3.5157      1.00000
      3      -2.4270      1.00000
      4      -1.6677      1.00000
      5      -0.9160      1.00000
      6       0.9848      1.00000
      7       1.7492      1.00000
      8       3.9540     -0.00000
      9       4.5242     -0.00000
     10       6.7188     -0.00000
     11       7.1590     -0.00000
     12       8.0730     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9288      1.00000
      2      -3.5157      1.00000
      3      -2.4270      1.00000
      4      -1.6677      1.00000
      5      -0.9160      1.00000
      6       0.9848      1.00000
      7       1.7492      1.00000
      8       3.9540     -0.00000
      9       4.5242     -0.00000
     10       6.7188     -0.00000
     11       7.1590     -0.00000
     12       8.0730     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9288      1.00000
      2      -3.5157      1.00000
      3      -2.4270      1.00000
      4      -1.6677      1.00000
      5      -0.9160      1.00000
      6       0.9848      1.00000
      7       1.7492      1.00000
      8       3.9540     -0.00000
      9       4.5242     -0.00000
     10       6.7188     -0.00000
     11       7.1590     -0.00000
     12       8.0730     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9288      1.00000
      2      -3.5157      1.00000
      3      -2.4270      1.00000
      4      -1.6677      1.00000
      5      -0.9160      1.00000
      6       0.9848      1.00000
      7       1.7492      1.00000
      8       3.9540     -0.00000
      9       4.5242     -0.00000
     10       6.7188     -0.00000
     11       7.1590     -0.00000
     12       8.0730     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9288      1.00000
      2      -3.5157      1.00000
      3      -2.4270      1.00000
      4      -1.6677      1.00000
      5      -0.9160      1.00000
      6       0.9848      1.00000
      7       1.7492      1.00000
      8       3.9540     -0.00000
      9       4.5242     -0.00000
     10       6.7188     -0.00000
     11       7.1590     -0.00000
     12       8.0730     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9027      1.00000
      2      -7.4981      1.00000
      3      -5.5135      1.00000
      4      -2.5976      1.00000
      5       0.5902      1.00000
      6       4.2843     -0.00000
      7       5.7045     -0.00000
      8       6.1602     -0.00000
      9       6.8382     -0.00000
     10       7.1901     -0.00000
     11       7.3255     -0.00000
     12       8.7101      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.9027      1.00000
      2      -7.4981      1.00000
      3      -5.5135      1.00000
      4      -2.5976      1.00000
      5       0.5902      1.00000
      6       4.2843     -0.00000
      7       5.7045     -0.00000
      8       6.1602     -0.00000
      9       6.8382     -0.00000
     10       7.1901     -0.00000
     11       7.3255     -0.00000
     12       8.7101      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9027      1.00000
      2      -7.4981      1.00000
      3      -5.5135      1.00000
      4      -2.5976      1.00000
      5       0.5902      1.00000
      6       4.2843     -0.00000
      7       5.7045     -0.00000
      8       6.1602     -0.00000
      9       6.8382     -0.00000
     10       7.1901     -0.00000
     11       7.3255     -0.00000
     12       8.7101      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4415      1.00000
      2      -6.0292      1.00000
      3      -4.0422      1.00000
      4      -1.1470      1.00000
      5       1.7922      1.00000
      6       2.7493      0.32982
      7       4.0377     -0.00000
      8       4.7856     -0.00000
      9       5.6842     -0.00000
     10       5.9781     -0.00000
     11       6.6592     -0.00000
     12       7.7846     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4415      1.00000
      2      -6.0292      1.00000
      3      -4.0422      1.00000
      4      -1.1470      1.00000
      5       1.7922      1.00000
      6       2.7493      0.32982
      7       4.0377     -0.00000
      8       4.7856     -0.00000
      9       5.6842     -0.00000
     10       5.9781     -0.00000
     11       6.6592     -0.00000
     12       7.7846     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4415      1.00000
      2      -6.0292      1.00000
      3      -4.0422      1.00000
      4      -1.1470      1.00000
      5       1.7922      1.00000
      6       2.7493      0.32982
      7       4.0377     -0.00000
      8       4.7856     -0.00000
      9       5.6842     -0.00000
     10       5.9781     -0.00000
     11       6.6592     -0.00000
     12       7.7846     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4415      1.00000
      2      -6.0292      1.00000
      3      -4.0422      1.00000
      4      -1.1470      1.00000
      5       1.7922      1.00000
      6       2.7493      0.32982
      7       4.0377     -0.00000
      8       4.7856     -0.00000
      9       5.6842     -0.00000
     10       5.9781     -0.00000
     11       6.6592     -0.00000
     12       7.7846     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4415      1.00000
      2      -6.0292      1.00000
      3      -4.0422      1.00000
      4      -1.1470      1.00000
      5       1.7922      1.00000
      6       2.7493      0.32982
      7       4.0377     -0.00000
      8       4.7856     -0.00000
      9       5.6842     -0.00000
     10       5.9781     -0.00000
     11       6.6592     -0.00000
     12       7.7846     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4415      1.00000
      2      -6.0292      1.00000
      3      -4.0422      1.00000
      4      -1.1470      1.00000
      5       1.7922      1.00000
      6       2.7493      0.32982
      7       4.0377     -0.00000
      8       4.7856     -0.00000
      9       5.6842     -0.00000
     10       5.9781     -0.00000
     11       6.6592     -0.00000
     12       7.7846     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5577      1.00000
      2      -4.1399      1.00000
      3      -2.1774      1.00000
      4      -0.6133      1.00000
      5       0.4166      1.00000
      6       1.3480      1.00000
      7       2.9297     -0.03296
      8       3.7649     -0.00000
      9       4.4581     -0.00000
     10       5.4403     -0.00000
     11       6.2205     -0.00000
     12       7.6437     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5577      1.00000
      2      -4.1399      1.00000
      3      -2.1774      1.00000
      4      -0.6133      1.00000
      5       0.4166      1.00000
      6       1.3480      1.00000
      7       2.9297     -0.03296
      8       3.7649     -0.00000
      9       4.4581     -0.00000
     10       5.4403     -0.00000
     11       6.2205     -0.00000
     12       7.6437     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5577      1.00000
      2      -4.1399      1.00000
      3      -2.1774      1.00000
      4      -0.6133      1.00000
      5       0.4166      1.00000
      6       1.3480      1.00000
      7       2.9297     -0.03296
      8       3.7649     -0.00000
      9       4.4581     -0.00000
     10       5.4403     -0.00000
     11       6.2205     -0.00000
     12       7.6436     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5577      1.00000
      2      -4.1399      1.00000
      3      -2.1774      1.00000
      4      -0.6133      1.00000
      5       0.4166      1.00000
      6       1.3480      1.00000
      7       2.9297     -0.03296
      8       3.7649     -0.00000
      9       4.4581     -0.00000
     10       5.4403     -0.00000
     11       6.2205     -0.00000
     12       7.6436     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5577      1.00000
      2      -4.1399      1.00000
      3      -2.1774      1.00000
      4      -0.6133      1.00000
      5       0.4166      1.00000
      6       1.3480      1.00000
      7       2.9297     -0.03296
      8       3.7649     -0.00000
      9       4.4581     -0.00000
     10       5.4403     -0.00000
     11       6.2205     -0.00000
     12       7.6436     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5577      1.00000
      2      -4.1399      1.00000
      3      -2.1774      1.00000
      4      -0.6133      1.00000
      5       0.4166      1.00000
      6       1.3480      1.00000
      7       2.9297     -0.03296
      8       3.7649     -0.00000
      9       4.4581     -0.00000
     10       5.4403     -0.00000
     11       6.2205     -0.00000
     12       7.6436     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2757      1.00000
      2      -3.2346      1.00000
      3      -1.8922      1.00000
      4      -1.8507      1.00000
      5      -0.2263      1.00000
      6       0.6590      1.00000
      7       2.9150     -0.02829
      8       3.1525     -0.00368
      9       4.3006     -0.00000
     10       5.6262     -0.00000
     11       5.9975     -0.00000
     12       6.4726     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2757      1.00000
      2      -3.2346      1.00000
      3      -1.8922      1.00000
      4      -1.8507      1.00000
      5      -0.2263      1.00000
      6       0.6590      1.00000
      7       2.9150     -0.02829
      8       3.1525     -0.00368
      9       4.3006     -0.00000
     10       5.6262     -0.00000
     11       5.9975     -0.00000
     12       6.4726     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2757      1.00000
      2      -3.2346      1.00000
      3      -1.8922      1.00000
      4      -1.8507      1.00000
      5      -0.2263      1.00000
      6       0.6590      1.00000
      7       2.9150     -0.02829
      8       3.1525     -0.00368
      9       4.3006     -0.00000
     10       5.6262     -0.00000
     11       5.9975     -0.00000
     12       6.4726     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7675      1.00000
      2      -4.3491      1.00000
      3      -2.3756      1.00000
      4       0.3534      1.00000
      5       1.5481      1.00000
      6       1.8408      1.00000
      7       3.0060     -0.02820
      8       3.2953     -0.00013
      9       4.0402     -0.00000
     10       4.7936     -0.00000
     11       5.6261     -0.00000
     12       7.3468     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7675      1.00000
      2      -4.3491      1.00000
      3      -2.3756      1.00000
      4       0.3534      1.00000
      5       1.5481      1.00000
      6       1.8408      1.00000
      7       3.0060     -0.02820
      8       3.2953     -0.00013
      9       4.0402     -0.00000
     10       4.7936     -0.00000
     11       5.6261     -0.00000
     12       7.3468     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7675      1.00000
      2      -4.3491      1.00000
      3      -2.3756      1.00000
      4       0.3534      1.00000
      5       1.5481      1.00000
      6       1.8408      1.00000
      7       3.0060     -0.02820
      8       3.2953     -0.00013
      9       4.0402     -0.00000
     10       4.7936     -0.00000
     11       5.6261     -0.00000
     12       7.3468     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6728      1.00000
      2      -2.2645      1.00000
      3      -1.1824      1.00000
      4      -0.4620      1.00000
      5       0.3036      1.00000
      6       1.2102      1.00000
      7       2.1259      1.00015
      8       2.2951      1.00641
      9       3.5572     -0.00000
     10       4.8104     -0.00000
     11       5.5090     -0.00000
     12       5.7783     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6728      1.00000
      2      -2.2645      1.00000
      3      -1.1824      1.00000
      4      -0.4620      1.00000
      5       0.3036      1.00000
      6       1.2102      1.00000
      7       2.1259      1.00015
      8       2.2951      1.00641
      9       3.5572     -0.00000
     10       4.8104     -0.00000
     11       5.5090     -0.00000
     12       5.7783     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6728      1.00000
      2      -2.2645      1.00000
      3      -1.1824      1.00000
      4      -0.4620      1.00000
      5       0.3036      1.00000
      6       1.2102      1.00000
      7       2.1259      1.00015
      8       2.2951      1.00641
      9       3.5572     -0.00000
     10       4.8104     -0.00000
     11       5.5090     -0.00000
     12       5.7783     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6728      1.00000
      2      -2.2645      1.00000
      3      -1.1824      1.00000
      4      -0.4620      1.00000
      5       0.3036      1.00000
      6       1.2102      1.00000
      7       2.1259      1.00015
      8       2.2951      1.00641
      9       3.5572     -0.00000
     10       4.8104     -0.00000
     11       5.5090     -0.00000
     12       5.7783     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6728      1.00000
      2      -2.2645      1.00000
      3      -1.1824      1.00000
      4      -0.4620      1.00000
      5       0.3036      1.00000
      6       1.2102      1.00000
      7       2.1259      1.00015
      8       2.2951      1.00641
      9       3.5572     -0.00000
     10       4.8104     -0.00000
     11       5.5090     -0.00000
     12       5.7783     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6728      1.00000
      2      -2.2645      1.00000
      3      -1.1824      1.00000
      4      -0.4620      1.00000
      5       0.3036      1.00000
      6       1.2102      1.00000
      7       2.1259      1.00015
      8       2.2951      1.00641
      9       3.5572     -0.00000
     10       4.8104     -0.00000
     11       5.5090     -0.00000
     12       5.7783     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4354      1.00000
      2      -1.3600      1.00000
      3      -1.3590      1.00000
      4      -0.0724      1.00000
      5      -0.0704      1.00000
      6      -0.0277      1.00000
      7       1.6565      1.00000
      8       1.6632      1.00000
      9       3.1411     -0.00453
     10       4.9355     -0.00000
     11       5.3234     -0.00000
     12       5.3283     -0.00000
 Fermi energy:         2.7077453903

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4011      1.00000
      2     -10.0085      1.00000
      3      -8.0366      1.00000
      4      -5.1530      1.00000
      5      -1.8856      1.00000
      6       2.1700      1.00047
      7       4.5287     -0.00000
      8       6.5305     -0.00000
      9       6.7307     -0.00000
     10      10.8436      0.00000
     11      10.8847      0.00000
     12      15.4879      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1931      1.00000
      2      -9.7996      1.00000
      3      -7.8265      1.00000
      4      -4.9386      1.00000
      5      -1.6761      1.00000
      6       2.3745      1.01988
      7       4.7058     -0.00000
      8       6.7031     -0.00000
      9       6.8994     -0.00000
     10      10.9792      0.00000
     11      11.0106      0.00000
     12      12.5881      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1931      1.00000
      2      -9.7996      1.00000
      3      -7.8265      1.00000
      4      -4.9386      1.00000
      5      -1.6761      1.00000
      6       2.3745      1.01988
      7       4.7058     -0.00000
      8       6.7031     -0.00000
      9       6.8994     -0.00000
     10      10.9792      0.00000
     11      11.0106      0.00000
     12      12.5881      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1931      1.00000
      2      -9.7996      1.00000
      3      -7.8265      1.00000
      4      -4.9386      1.00000
      5      -1.6761      1.00000
      6       2.3745      1.01988
      7       4.7058     -0.00000
      8       6.7031     -0.00000
      9       6.8994     -0.00000
     10      10.9792      0.00000
     11      11.0106      0.00000
     12      12.5881      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5689      1.00000
      2      -9.1727      1.00000
      3      -7.1962      1.00000
      4      -4.2971      1.00000
      5      -1.0502      1.00000
      6       2.9632     -0.03511
      7       5.2257     -0.00000
      8       7.1886     -0.00000
      9       7.3689     -0.00000
     10       9.0775      0.00000
     11      10.0716      0.00000
     12      11.4356      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5689      1.00000
      2      -9.1727      1.00000
      3      -7.1962      1.00000
      4      -4.2971      1.00000
      5      -1.0502      1.00000
      6       2.9632     -0.03511
      7       5.2257     -0.00000
      8       7.1886     -0.00000
      9       7.3689     -0.00000
     10       9.0775      0.00000
     11      10.0716      0.00000
     12      11.4356      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5689      1.00000
      2      -9.1727      1.00000
      3      -7.1962      1.00000
      4      -4.2971      1.00000
      5      -1.0502      1.00000
      6       2.9632     -0.03511
      7       5.2257     -0.00000
      8       7.1886     -0.00000
      9       7.3689     -0.00000
     10       9.0775      0.00000
     11      10.0716      0.00000
     12      11.4356      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5279      1.00000
      2      -8.1267      1.00000
      3      -6.1448      1.00000
      4      -3.2328      1.00000
      5      -0.0198      1.00000
      6       3.8066     -0.00000
      7       5.3725     -0.00000
      8       6.2457     -0.00000
      9       6.7464     -0.00000
     10       8.0984     -0.00000
     11       8.2407      0.00000
     12       8.6243      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5279      1.00000
      2      -8.1267      1.00000
      3      -6.1448      1.00000
      4      -3.2328      1.00000
      5      -0.0198      1.00000
      6       3.8066     -0.00000
      7       5.3725     -0.00000
      8       6.2457     -0.00000
      9       6.7464     -0.00000
     10       8.0984     -0.00000
     11       8.2407      0.00000
     12       8.6243      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5279      1.00000
      2      -8.1267      1.00000
      3      -6.1448      1.00000
      4      -3.2328      1.00000
      5      -0.0198      1.00000
      6       3.8066     -0.00000
      7       5.3725     -0.00000
      8       6.2457     -0.00000
      9       6.7464     -0.00000
     10       8.0984     -0.00000
     11       8.2407      0.00000
     12       8.6243      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0680      1.00000
      2      -6.6593      1.00000
      3      -4.6727      1.00000
      4      -1.7685      1.00000
      5       1.2094      1.00000
      6       2.1617      1.00039
      7       3.4672     -0.00000
      8       5.2374     -0.00000
      9       5.4420     -0.00000
     10       7.3859     -0.00000
     11       7.9140     -0.00000
     12       9.2715      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0680      1.00000
      2      -6.6593      1.00000
      3      -4.6727      1.00000
      4      -1.7685      1.00000
      5       1.2094      1.00000
      6       2.1617      1.00039
      7       3.4672     -0.00000
      8       5.2374     -0.00000
      9       5.4420     -0.00000
     10       7.3859     -0.00000
     11       7.9140     -0.00000
     12       9.2719      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0680      1.00000
      2      -6.6593      1.00000
      3      -4.6727      1.00000
      4      -1.7685      1.00000
      5       1.2094      1.00000
      6       2.1617      1.00039
      7       3.4672     -0.00000
      8       5.2374     -0.00000
      9       5.4420     -0.00000
     10       7.3859     -0.00000
     11       7.9140     -0.00000
     12       9.2722      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1858      1.00000
      2      -4.7701      1.00000
      3      -2.8004      1.00000
      4      -1.2287      1.00000
      5      -0.1830      1.00000
      6       0.7513      1.00000
      7       2.3818      1.02157
      8       3.3976     -0.00001
      9       5.1267     -0.00000
     10       6.9493     -0.00000
     11       7.9023     -0.00000
     12       8.9359      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1858      1.00000
      2      -4.7701      1.00000
      3      -2.8004      1.00000
      4      -1.2287      1.00000
      5      -0.1830      1.00000
      6       0.7513      1.00000
      7       2.3818      1.02157
      8       3.3976     -0.00001
      9       5.1267     -0.00000
     10       6.9493     -0.00000
     11       7.9023     -0.00000
     12       8.9351      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1858      1.00000
      2      -4.7701      1.00000
      3      -2.8004      1.00000
      4      -1.2287      1.00000
      5      -0.1830      1.00000
      6       0.7513      1.00000
      7       2.3818      1.02157
      8       3.3976     -0.00001
      9       5.1267     -0.00000
     10       6.9493     -0.00000
     11       7.9023     -0.00000
     12       8.9352      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9000      1.00000
      2      -3.8647      1.00000
      3      -2.5245      1.00000
      4      -2.4646      1.00000
      5      -0.8257      1.00000
      6       0.0379      1.00000
      7       2.4260      1.03136
      8       2.8032      0.14486
      9       5.2780     -0.00000
     10       5.7317     -0.00000
     11       8.5521      0.00000
     12       9.0747      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9000      1.00000
      2      -3.8647      1.00000
      3      -2.5245      1.00000
      4      -2.4646      1.00000
      5      -0.8257      1.00000
      6       0.0379      1.00000
      7       2.4260      1.03136
      8       2.8032      0.14486
      9       5.2780     -0.00000
     10       5.7317     -0.00000
     11       8.5521      0.00000
     12       9.0747      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9000      1.00000
      2      -3.8647      1.00000
      3      -2.5245      1.00000
      4      -2.4646      1.00000
      5      -0.8257      1.00000
      6       0.0379      1.00000
      7       2.4260      1.03136
      8       2.8032      0.14486
      9       5.2780     -0.00000
     10       5.7317     -0.00000
     11       8.5521      0.00000
     12       9.0747      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7770      1.00000
      2      -9.3817      1.00000
      3      -7.4063      1.00000
      4      -4.5107      1.00000
      5      -1.2584      1.00000
      6       2.7714      0.24773
      7       5.0554     -0.00000
      8       7.0406     -0.00000
      9       7.2245     -0.00000
     10      10.7081      0.00000
     11      10.7824      0.00000
     12      11.4153      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7770      1.00000
      2      -9.3817      1.00000
      3      -7.4063      1.00000
      4      -4.5107      1.00000
      5      -1.2584      1.00000
      6       2.7714      0.24773
      7       5.0554     -0.00000
      8       7.0406     -0.00000
      9       7.2245     -0.00000
     10      10.7081      0.00000
     11      10.7824      0.00000
     12      11.4149      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7770      1.00000
      2      -9.3817      1.00000
      3      -7.4063      1.00000
      4      -4.5107      1.00000
      5      -1.2584      1.00000
      6       2.7714      0.24773
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      8       7.0406     -0.00000
      9       7.2245     -0.00000
     10      10.7080      0.00000
     11      10.7824      0.00000
     12      11.4176      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9444      1.00000
      2      -8.5453      1.00000
      3      -6.5655      1.00000
      4      -3.6576      1.00000
      5      -0.4286      1.00000
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      7       5.7088     -0.00000
      8       7.1368     -0.00000
      9       7.7392     -0.00000
     10       8.1594     -0.00000
     11       8.5444      0.00000
     12       9.5391      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9444      1.00000
      2      -8.5453      1.00000
      3      -6.5655      1.00000
      4      -3.6576      1.00000
      5      -0.4286      1.00000
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      8       7.1368     -0.00000
      9       7.7392     -0.00000
     10       8.1594     -0.00000
     11       8.5444      0.00000
     12       9.5391      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9444      1.00000
      2      -8.5453      1.00000
      3      -6.5655      1.00000
      4      -3.6576      1.00000
      5      -0.4286      1.00000
      6       3.5149     -0.00000
      7       5.7088     -0.00000
      8       7.1368     -0.00000
      9       7.7392     -0.00000
     10       8.1594     -0.00000
     11       8.5444      0.00000
     12       9.5391      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9444      1.00000
      2      -8.5453      1.00000
      3      -6.5655      1.00000
      4      -3.6576      1.00000
      5      -0.4286      1.00000
      6       3.5149     -0.00000
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      8       7.1368     -0.00000
      9       7.7392     -0.00000
     10       8.1594     -0.00000
     11       8.5444      0.00000
     12       9.5391      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9444      1.00000
      2      -8.5453      1.00000
      3      -6.5655      1.00000
      4      -3.6576      1.00000
      5      -0.4286      1.00000
      6       3.5149     -0.00000
      7       5.7088     -0.00000
      8       7.1368     -0.00000
      9       7.7392     -0.00000
     10       8.1594     -0.00000
     11       8.5444      0.00000
     12       9.5391      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9444      1.00000
      2      -8.5453      1.00000
      3      -6.5655      1.00000
      4      -3.6576      1.00000
      5      -0.4286      1.00000
      6       3.5149     -0.00000
      7       5.7088     -0.00000
      8       7.1368     -0.00000
      9       7.7392     -0.00000
     10       8.1594     -0.00000
     11       8.5444      0.00000
     12       9.5391      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6941      1.00000
      2      -7.2885      1.00000
      3      -5.3032      1.00000
      4      -2.3884      1.00000
      5       0.7780      1.00000
      6       3.6220     -0.00000
      7       4.7576     -0.00000
      8       5.3635     -0.00000
      9       6.7209     -0.00000
     10       7.0865     -0.00000
     11       8.1883      0.00000
     12       8.9112      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6941      1.00000
      2      -7.2885      1.00000
      3      -5.3032      1.00000
      4      -2.3884      1.00000
      5       0.7780      1.00000
      6       3.6220     -0.00000
      7       4.7576     -0.00000
      8       5.3635     -0.00000
      9       6.7209     -0.00000
     10       7.0865     -0.00000
     11       8.1883      0.00000
     12       8.9112      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6941      1.00000
      2      -7.2885      1.00000
      3      -5.3032      1.00000
      4      -2.3884      1.00000
      5       0.7780      1.00000
      6       3.6220     -0.00000
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      8       5.3635     -0.00000
      9       6.7209     -0.00000
     10       7.0865     -0.00000
     11       8.1883      0.00000
     12       8.9112      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6941      1.00000
      2      -7.2885      1.00000
      3      -5.3032      1.00000
      4      -2.3884      1.00000
      5       0.7780      1.00000
      6       3.6220     -0.00000
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      8       5.3635     -0.00000
      9       6.7209     -0.00000
     10       7.0865     -0.00000
     11       8.1883      0.00000
     12       8.9112      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6941      1.00000
      2      -7.2885      1.00000
      3      -5.3032      1.00000
      4      -2.3884      1.00000
      5       0.7780      1.00000
      6       3.6220     -0.00000
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      8       5.3635     -0.00000
      9       6.7209     -0.00000
     10       7.0865     -0.00000
     11       8.1883      0.00000
     12       8.9112      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6941      1.00000
      2      -7.2885      1.00000
      3      -5.3032      1.00000
      4      -2.3884      1.00000
      5       0.7780      1.00000
      6       3.6220     -0.00000
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      8       5.3635     -0.00000
      9       6.7209     -0.00000
     10       7.0865     -0.00000
     11       8.1883      0.00000
     12       8.9112      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0231      1.00000
      2      -5.6094      1.00000
      3      -3.6250      1.00000
      4      -0.7969      1.00000
      5       0.4980      1.00000
      6       1.9346      1.00000
      7       2.7146      0.47283
      8       3.9516     -0.00000
      9       6.0691     -0.00000
     10       6.6570     -0.00000
     11       7.6107     -0.00000
     12       8.3174      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0231      1.00000
      2      -5.6094      1.00000
      3      -3.6250      1.00000
      4      -0.7969      1.00000
      5       0.4980      1.00000
      6       1.9346      1.00000
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      8       3.9516     -0.00000
      9       6.0691     -0.00000
     10       6.6570     -0.00000
     11       7.6107     -0.00000
     12       8.3174      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0231      1.00000
      2      -5.6094      1.00000
      3      -3.6250      1.00000
      4      -0.7969      1.00000
      5       0.4980      1.00000
      6       1.9346      1.00000
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      8       3.9516     -0.00000
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     10       6.6570     -0.00000
     11       7.6107     -0.00000
     12       8.3174      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0231      1.00000
      2      -5.6094      1.00000
      3      -3.6250      1.00000
      4      -0.7969      1.00000
      5       0.4980      1.00000
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      8       3.9516     -0.00000
      9       6.0691     -0.00000
     10       6.6570     -0.00000
     11       7.6107     -0.00000
     12       8.3174      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0231      1.00000
      2      -5.6094      1.00000
      3      -3.6250      1.00000
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      5       0.4980      1.00000
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      8       3.9516     -0.00000
      9       6.0691     -0.00000
     10       6.6570     -0.00000
     11       7.6107     -0.00000
     12       8.3174      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0231      1.00000
      2      -5.6094      1.00000
      3      -3.6250      1.00000
      4      -0.7969      1.00000
      5       0.4980      1.00000
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      7       2.7146      0.47283
      8       3.9516     -0.00000
      9       6.0691     -0.00000
     10       6.6570     -0.00000
     11       7.6107     -0.00000
     12       8.3174      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9288      1.00000
      2      -3.5157      1.00000
      3      -2.4270      1.00000
      4      -1.6677      1.00000
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     10       6.7188     -0.00000
     11       7.1590     -0.00000
     12       8.0730     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9288      1.00000
      2      -3.5157      1.00000
      3      -2.4270      1.00000
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     10       6.7188     -0.00000
     11       7.1590     -0.00000
     12       8.0730     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9288      1.00000
      2      -3.5157      1.00000
      3      -2.4270      1.00000
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     10       6.7188     -0.00000
     11       7.1590     -0.00000
     12       8.0730     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9288      1.00000
      2      -3.5157      1.00000
      3      -2.4270      1.00000
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      8       3.9540     -0.00000
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     10       6.7188     -0.00000
     11       7.1590     -0.00000
     12       8.0730     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9288      1.00000
      2      -3.5157      1.00000
      3      -2.4270      1.00000
      4      -1.6677      1.00000
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      8       3.9540     -0.00000
      9       4.5242     -0.00000
     10       6.7188     -0.00000
     11       7.1590     -0.00000
     12       8.0730     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9288      1.00000
      2      -3.5157      1.00000
      3      -2.4270      1.00000
      4      -1.6677      1.00000
      5      -0.9160      1.00000
      6       0.9848      1.00000
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      8       3.9540     -0.00000
      9       4.5242     -0.00000
     10       6.7188     -0.00000
     11       7.1590     -0.00000
     12       8.0730     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9027      1.00000
      2      -7.4981      1.00000
      3      -5.5135      1.00000
      4      -2.5976      1.00000
      5       0.5902      1.00000
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      8       6.1602     -0.00000
      9       6.8382     -0.00000
     10       7.1901     -0.00000
     11       7.3255     -0.00000
     12       8.7101      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.9027      1.00000
      2      -7.4981      1.00000
      3      -5.5135      1.00000
      4      -2.5976      1.00000
      5       0.5902      1.00000
      6       4.2843     -0.00000
      7       5.7045     -0.00000
      8       6.1602     -0.00000
      9       6.8382     -0.00000
     10       7.1901     -0.00000
     11       7.3255     -0.00000
     12       8.7101      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9027      1.00000
      2      -7.4981      1.00000
      3      -5.5135      1.00000
      4      -2.5976      1.00000
      5       0.5902      1.00000
      6       4.2843     -0.00000
      7       5.7045     -0.00000
      8       6.1602     -0.00000
      9       6.8382     -0.00000
     10       7.1901     -0.00000
     11       7.3255     -0.00000
     12       8.7101      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4415      1.00000
      2      -6.0292      1.00000
      3      -4.0422      1.00000
      4      -1.1470      1.00000
      5       1.7922      1.00000
      6       2.7493      0.32982
      7       4.0377     -0.00000
      8       4.7856     -0.00000
      9       5.6842     -0.00000
     10       5.9781     -0.00000
     11       6.6592     -0.00000
     12       7.7846     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4415      1.00000
      2      -6.0292      1.00000
      3      -4.0422      1.00000
      4      -1.1470      1.00000
      5       1.7922      1.00000
      6       2.7493      0.32982
      7       4.0377     -0.00000
      8       4.7856     -0.00000
      9       5.6842     -0.00000
     10       5.9781     -0.00000
     11       6.6592     -0.00000
     12       7.7846     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4415      1.00000
      2      -6.0292      1.00000
      3      -4.0422      1.00000
      4      -1.1470      1.00000
      5       1.7922      1.00000
      6       2.7493      0.32982
      7       4.0377     -0.00000
      8       4.7856     -0.00000
      9       5.6842     -0.00000
     10       5.9781     -0.00000
     11       6.6592     -0.00000
     12       7.7846     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4415      1.00000
      2      -6.0292      1.00000
      3      -4.0422      1.00000
      4      -1.1470      1.00000
      5       1.7922      1.00000
      6       2.7493      0.32982
      7       4.0377     -0.00000
      8       4.7856     -0.00000
      9       5.6842     -0.00000
     10       5.9781     -0.00000
     11       6.6592     -0.00000
     12       7.7846     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4415      1.00000
      2      -6.0292      1.00000
      3      -4.0422      1.00000
      4      -1.1470      1.00000
      5       1.7922      1.00000
      6       2.7493      0.32982
      7       4.0377     -0.00000
      8       4.7856     -0.00000
      9       5.6842     -0.00000
     10       5.9781     -0.00000
     11       6.6592     -0.00000
     12       7.7846     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4415      1.00000
      2      -6.0292      1.00000
      3      -4.0422      1.00000
      4      -1.1470      1.00000
      5       1.7922      1.00000
      6       2.7493      0.32982
      7       4.0377     -0.00000
      8       4.7856     -0.00000
      9       5.6842     -0.00000
     10       5.9781     -0.00000
     11       6.6592     -0.00000
     12       7.7846     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5577      1.00000
      2      -4.1399      1.00000
      3      -2.1774      1.00000
      4      -0.6133      1.00000
      5       0.4166      1.00000
      6       1.3480      1.00000
      7       2.9297     -0.03296
      8       3.7649     -0.00000
      9       4.4581     -0.00000
     10       5.4403     -0.00000
     11       6.2205     -0.00000
     12       7.6437     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5577      1.00000
      2      -4.1399      1.00000
      3      -2.1774      1.00000
      4      -0.6133      1.00000
      5       0.4166      1.00000
      6       1.3480      1.00000
      7       2.9297     -0.03296
      8       3.7649     -0.00000
      9       4.4581     -0.00000
     10       5.4403     -0.00000
     11       6.2205     -0.00000
     12       7.6437     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5577      1.00000
      2      -4.1399      1.00000
      3      -2.1774      1.00000
      4      -0.6133      1.00000
      5       0.4166      1.00000
      6       1.3480      1.00000
      7       2.9297     -0.03296
      8       3.7649     -0.00000
      9       4.4581     -0.00000
     10       5.4403     -0.00000
     11       6.2205     -0.00000
     12       7.6438     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5577      1.00000
      2      -4.1399      1.00000
      3      -2.1774      1.00000
      4      -0.6133      1.00000
      5       0.4166      1.00000
      6       1.3480      1.00000
      7       2.9297     -0.03296
      8       3.7649     -0.00000
      9       4.4581     -0.00000
     10       5.4403     -0.00000
     11       6.2205     -0.00000
     12       7.6438     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5577      1.00000
      2      -4.1399      1.00000
      3      -2.1774      1.00000
      4      -0.6133      1.00000
      5       0.4166      1.00000
      6       1.3480      1.00000
      7       2.9297     -0.03296
      8       3.7649     -0.00000
      9       4.4581     -0.00000
     10       5.4403     -0.00000
     11       6.2205     -0.00000
     12       7.6438     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5577      1.00000
      2      -4.1399      1.00000
      3      -2.1774      1.00000
      4      -0.6133      1.00000
      5       0.4166      1.00000
      6       1.3480      1.00000
      7       2.9297     -0.03296
      8       3.7649     -0.00000
      9       4.4581     -0.00000
     10       5.4403     -0.00000
     11       6.2205     -0.00000
     12       7.6438     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2757      1.00000
      2      -3.2346      1.00000
      3      -1.8922      1.00000
      4      -1.8507      1.00000
      5      -0.2263      1.00000
      6       0.6590      1.00000
      7       2.9150     -0.02829
      8       3.1525     -0.00368
      9       4.3006     -0.00000
     10       5.6262     -0.00000
     11       5.9975     -0.00000
     12       6.4726     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2757      1.00000
      2      -3.2346      1.00000
      3      -1.8922      1.00000
      4      -1.8507      1.00000
      5      -0.2263      1.00000
      6       0.6590      1.00000
      7       2.9150     -0.02829
      8       3.1525     -0.00368
      9       4.3006     -0.00000
     10       5.6262     -0.00000
     11       5.9975     -0.00000
     12       6.4726     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2757      1.00000
      2      -3.2346      1.00000
      3      -1.8922      1.00000
      4      -1.8507      1.00000
      5      -0.2263      1.00000
      6       0.6590      1.00000
      7       2.9150     -0.02829
      8       3.1525     -0.00368
      9       4.3006     -0.00000
     10       5.6262     -0.00000
     11       5.9975     -0.00000
     12       6.4726     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7675      1.00000
      2      -4.3491      1.00000
      3      -2.3756      1.00000
      4       0.3534      1.00000
      5       1.5481      1.00000
      6       1.8408      1.00000
      7       3.0060     -0.02820
      8       3.2953     -0.00013
      9       4.0402     -0.00000
     10       4.7936     -0.00000
     11       5.6261     -0.00000
     12       7.3468     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7675      1.00000
      2      -4.3491      1.00000
      3      -2.3756      1.00000
      4       0.3534      1.00000
      5       1.5481      1.00000
      6       1.8408      1.00000
      7       3.0060     -0.02820
      8       3.2953     -0.00013
      9       4.0402     -0.00000
     10       4.7936     -0.00000
     11       5.6261     -0.00000
     12       7.3468     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7675      1.00000
      2      -4.3491      1.00000
      3      -2.3756      1.00000
      4       0.3534      1.00000
      5       1.5481      1.00000
      6       1.8408      1.00000
      7       3.0060     -0.02820
      8       3.2953     -0.00013
      9       4.0402     -0.00000
     10       4.7936     -0.00000
     11       5.6261     -0.00000
     12       7.3468     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6728      1.00000
      2      -2.2645      1.00000
      3      -1.1824      1.00000
      4      -0.4620      1.00000
      5       0.3036      1.00000
      6       1.2102      1.00000
      7       2.1259      1.00015
      8       2.2951      1.00641
      9       3.5572     -0.00000
     10       4.8104     -0.00000
     11       5.5090     -0.00000
     12       5.7783     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6728      1.00000
      2      -2.2645      1.00000
      3      -1.1824      1.00000
      4      -0.4620      1.00000
      5       0.3036      1.00000
      6       1.2102      1.00000
      7       2.1259      1.00015
      8       2.2951      1.00641
      9       3.5572     -0.00000
     10       4.8104     -0.00000
     11       5.5090     -0.00000
     12       5.7783     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6728      1.00000
      2      -2.2645      1.00000
      3      -1.1824      1.00000
      4      -0.4620      1.00000
      5       0.3036      1.00000
      6       1.2102      1.00000
      7       2.1259      1.00015
      8       2.2951      1.00641
      9       3.5572     -0.00000
     10       4.8104     -0.00000
     11       5.5090     -0.00000
     12       5.7783     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6728      1.00000
      2      -2.2645      1.00000
      3      -1.1824      1.00000
      4      -0.4620      1.00000
      5       0.3036      1.00000
      6       1.2102      1.00000
      7       2.1259      1.00015
      8       2.2951      1.00641
      9       3.5572     -0.00000
     10       4.8104     -0.00000
     11       5.5090     -0.00000
     12       5.7783     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6728      1.00000
      2      -2.2645      1.00000
      3      -1.1824      1.00000
      4      -0.4620      1.00000
      5       0.3036      1.00000
      6       1.2102      1.00000
      7       2.1259      1.00015
      8       2.2951      1.00641
      9       3.5572     -0.00000
     10       4.8104     -0.00000
     11       5.5090     -0.00000
     12       5.7783     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6728      1.00000
      2      -2.2645      1.00000
      3      -1.1824      1.00000
      4      -0.4620      1.00000
      5       0.3036      1.00000
      6       1.2102      1.00000
      7       2.1259      1.00015
      8       2.2951      1.00641
      9       3.5572     -0.00000
     10       4.8104     -0.00000
     11       5.5090     -0.00000
     12       5.7783     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4354      1.00000
      2      -1.3600      1.00000
      3      -1.3590      1.00000
      4      -0.0724      1.00000
      5      -0.0704      1.00000
      6      -0.0277      1.00000
      7       1.6565      1.00000
      8       1.6632      1.00000
      9       3.1411     -0.00453
     10       4.9355     -0.00000
     11       5.3234     -0.00000
     12       5.3283     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.085  13.803   0.000  -0.002  -0.000   0.000  -0.007  -0.000
 13.803  23.557   0.000  -0.004  -0.000   0.000  -0.011  -0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.011  -0.000   5.471  -0.000  -0.000  15.782  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.085  13.803  -0.000  -0.002  -0.000  -0.000  -0.007  -0.000
 13.803  23.557  -0.000  -0.004  -0.000  -0.000  -0.011  -0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000  -0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.011  -0.000   5.471  -0.000  -0.000  15.782  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
116.098 -62.009   0.000  -0.191   0.000  -0.000  -0.006  -0.000
-62.009  33.120  -0.000   0.093  -0.000   0.000   0.005   0.000
  0.000  -0.000   2.110  -0.000  -0.000  -0.327   0.000   0.000
 -0.191   0.093  -0.000   1.662  -0.000   0.000  -0.255   0.000
  0.000  -0.000  -0.000  -0.000   2.110   0.000   0.000  -0.327
 -0.000   0.000  -0.327   0.000   0.000   0.051  -0.000  -0.000
 -0.006   0.005   0.000  -0.255   0.000  -0.000   0.039  -0.000
 -0.000   0.000   0.000   0.000  -0.327  -0.000  -0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time    267.0176: real time    268.9062
    FORNL :  cpu time      0.3751: real time      0.3802
    FORCOR:  cpu time      1.8759: real time      1.8867
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.114E-07 0.483E-07 0.157E+03   0.493E-13 0.298E-13 -.156E+03   -.717E-07 -.162E-06 -.110E+01
   0.121E-05 -.814E-06 0.536E+02   -.160E-12 -.891E-13 -.534E+02   -.146E-05 0.776E-06 -.203E+00
   -.555E-06 -.360E-06 -.536E+02   0.156E-12 0.896E-13 0.534E+02   0.241E-06 0.434E-06 0.202E+00
   0.162E-06 -.232E-05 -.157E+03   -.453E-13 -.255E-13 0.156E+03   0.139E-07 0.260E-05 0.113E+01
 -----------------------------------------------------------------------------------------------
   0.815E-06 -.368E-05 -.221E-01   0.721E-15 0.484E-14 0.000E+00   -.128E-05 0.365E-05 0.326E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000      0.020845
      1.42873      0.82488      2.34529        -0.000001     -0.000001     -0.004865
      2.85746      1.64976      4.61795         0.000000      0.000000     -0.002965
      0.00000      0.00000      6.96032         0.000001      0.000001     -0.013014
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000000      0.012658


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.94525549 eV

  energy  without entropy=      -10.94166273  energy(sigma->0) =      -10.94405790
 
 d Force = 0.2741238E-04[ 0.218E-04, 0.330E-04]  d Energy = 0.3729573E-04-0.988E-05
 d Force =-0.1980935E+00[-0.198E+00,-0.198E+00]  d Ewald  =-0.1980935E+00 0.240E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.8660: real time      1.8769


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.974E-05   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   5.0619
 eigenvalue spectrum of G is  6.6703  6.6703  1.8451


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0054: real time      0.0518
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0495: real time      0.0498
    POTLOK:  cpu time      1.8656: real time      1.8770
    EDDIAG:  cpu time    323.8494: real time    326.5280
    CHARGE:  cpu time      0.2019: real time      0.2036
 writing wavefunctions
     LOOP+:  cpu time   2544.7194: real time   2565.6181


--------------------------------------- Iteration     34(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6456: real time      0.6514
    SETDIJ:  cpu time      1.2247: real time      1.2300
    TRIAL :  cpu time    323.6470: real time    326.3298
    CORREC:  cpu time      0.0029: real time      0.0030
    CHARGE:  cpu time      0.2030: real time      0.2047
    --------------------------------------------
      LOOP:  cpu time    325.7303: real time    328.4267

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2328987E-03  (-0.2155085E-03)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0008413 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       287.27089874
  -Hartree energ DENC   =      -518.75293122
  -exchange      EXHF   =        26.56644882
  -V(xc)+E(xc)   XCENC  =       -66.86711286
  PAW double counting   =     81272.53822326   -81191.77643769
  entropy T*S    EENTRO =        -0.00351533
  eigenvalues    EBANDS =       -34.83002403
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94501562 eV

  energy without entropy =      -10.94150029  energy(sigma->0) =      -10.94384385
  exchange ACFDT corr.  =        -0.00466652  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6438: real time      0.6499
    SETDIJ:  cpu time      1.2230: real time      1.2282
    TRIAL :  cpu time    323.5674: real time    326.2294
    CORREC:  cpu time      0.0035: real time      0.0035
    CHARGE:  cpu time      0.2027: real time      0.2046
    --------------------------------------------
      LOOP:  cpu time    325.6410: real time    328.3162

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1302618E-03  (-0.9198765E-04)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0008370 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       287.27089874
  -Hartree energ DENC   =      -518.71930222
  -exchange      EXHF   =        26.56654893
  -V(xc)+E(xc)   XCENC  =       -66.86706804
  PAW double counting   =     81273.11825486   -81192.35646511
  entropy T*S    EENTRO =        -0.00351457
  eigenvalues    EBANDS =       -34.86393087
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94514588 eV

  energy without entropy =      -10.94163131  energy(sigma->0) =      -10.94397436
  exchange ACFDT corr.  =        -0.00466044  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6438: real time      0.6494
    SETDIJ:  cpu time      1.2350: real time      1.2404
    TRIAL :  cpu time    323.1419: real time    325.8120
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2022: real time      0.2039
    --------------------------------------------
      LOOP:  cpu time    325.2265: real time    327.9095

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6563134E-04  (-0.6753656E-04)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0008337 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       287.27089874
  -Hartree energ DENC   =      -518.70724806
  -exchange      EXHF   =        26.56677198
  -V(xc)+E(xc)   XCENC  =       -66.86698021
  PAW double counting   =     81274.65057827   -81193.88877659
  entropy T*S    EENTRO =        -0.00351148
  eigenvalues    EBANDS =       -34.87637422
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94521152 eV

  energy without entropy =      -10.94170004  energy(sigma->0) =      -10.94404102
  exchange ACFDT corr.  =        -0.00465361  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6437: real time      0.6494
    SETDIJ:  cpu time      1.2322: real time      1.2376
    TRIAL :  cpu time    323.7632: real time    326.4144
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2022: real time      0.2039
    --------------------------------------------
      LOOP:  cpu time    325.8449: real time    328.5089

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3966548E-04  (-0.2172962E-04)
 number of electron      12.0000000 magnetization      -0.0000004
 augmentation part       -0.0008314 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       287.27089874
  -Hartree energ DENC   =      -518.72738243
  -exchange      EXHF   =        26.56705115
  -V(xc)+E(xc)   XCENC  =       -66.86688220
  PAW double counting   =     81275.69400304   -81194.93218775
  entropy T*S    EENTRO =        -0.00350820
  eigenvalues    EBANDS =       -34.85667339
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94525118 eV

  energy without entropy =      -10.94174298  energy(sigma->0) =      -10.94408178
  exchange ACFDT corr.  =        -0.00464865  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6439: real time      0.6496
    SETDIJ:  cpu time      1.2336: real time      1.2388
    TRIAL :  cpu time    322.3783: real time    325.0283
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2020: real time      0.2037
    --------------------------------------------
      LOOP:  cpu time    324.4616: real time    327.1243

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1604894E-04  (-0.2231975E-04)
 number of electron      12.0000000 magnetization      -0.0000004
 augmentation part       -0.0008299 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       287.27089874
  -Hartree energ DENC   =      -518.75293190
  -exchange      EXHF   =        26.56722299
  -V(xc)+E(xc)   XCENC  =       -66.86682748
  PAW double counting   =     81275.79849675   -81195.03666666
  entropy T*S    EENTRO =        -0.00350622
  eigenvalues    EBANDS =       -34.83138463
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94526723 eV

  energy without entropy =      -10.94176101  energy(sigma->0) =      -10.94409849
  exchange ACFDT corr.  =        -0.00464560  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6437: real time      0.6494
    SETDIJ:  cpu time      1.2322: real time      1.2375
    TRIAL :  cpu time    323.0648: real time    325.7147
    CORREC:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.2023: real time      0.2041
    --------------------------------------------
      LOOP:  cpu time    325.1470: real time    327.8097

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1508414E-04  (-0.9248359E-05)
 number of electron      12.0000000 magnetization      -0.0000004
 augmentation part       -0.0008290 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       287.27089874
  -Hartree energ DENC   =      -518.76046672
  -exchange      EXHF   =        26.56721585
  -V(xc)+E(xc)   XCENC  =       -66.86683408
  PAW double counting   =     81274.85245806   -81194.09060991
  entropy T*S    EENTRO =        -0.00350534
  eigenvalues    EBANDS =       -34.82387119
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94528231 eV

  energy without entropy =      -10.94177698  energy(sigma->0) =      -10.94411387
  exchange ACFDT corr.  =        -0.00464349  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6444: real time      0.6502
    SETDIJ:  cpu time      1.2337: real time      1.2390
    TRIAL :  cpu time    323.2153: real time    325.8703
    CORREC:  cpu time      0.0031: real time      0.0031
    EDDIAG:  cpu time    323.1923: real time    325.9059
    CHARGE:  cpu time      0.2018: real time      0.2035
    --------------------------------------------
      LOOP:  cpu time    648.4914: real time    653.8728

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6846807E-05  (-0.7050949E-05)
 number of electron      12.0000000 magnetization      -0.0000005
 augmentation part       -0.0008286 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       287.27089874
  -Hartree energ DENC   =      -518.74970443
  -exchange      EXHF   =        26.56699045
  -V(xc)+E(xc)   XCENC  =       -66.86687699
  PAW double counting   =     81273.38513209   -81192.62325014
  entropy T*S    EENTRO =        -0.00350470
  eigenvalues    EBANDS =       -34.83451535
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94528916 eV

  energy without entropy =      -10.94178446  energy(sigma->0) =      -10.94412093
  exchange ACFDT corr.  =        -0.00464155  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9053


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4409       2 -70.3395       3 -70.3442       4 -70.4500
 
 
 
 E-fermi :   2.7076     XC(G=0):  -4.7699     alpha+bet : -8.1680

 Fermi energy:         2.7076312684

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4019      1.00000
      2     -10.0119      1.00000
      3      -8.0351      1.00000
      4      -5.1502      1.00000
      5      -1.8841      1.00000
      6       2.1745      1.00052
      7       4.5301     -0.00000
      8       6.5306     -0.00000
      9       6.7326     -0.00000
     10      10.8431      0.00000
     11      10.8868      0.00000
     12      15.4895      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1939      1.00000
      2      -9.8030      1.00000
      3      -7.8251      1.00000
      4      -4.9359      1.00000
      5      -1.6747      1.00000
      6       2.3789      1.02079
      7       4.7073     -0.00000
      8       6.7033     -0.00000
      9       6.9012     -0.00000
     10      10.9794      0.00000
     11      11.0116      0.00000
     12      12.5877      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1939      1.00000
      2      -9.8030      1.00000
      3      -7.8251      1.00000
      4      -4.9359      1.00000
      5      -1.6747      1.00000
      6       2.3789      1.02079
      7       4.7073     -0.00000
      8       6.7033     -0.00000
      9       6.9012     -0.00000
     10      10.9794      0.00000
     11      11.0116      0.00000
     12      12.5877      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1939      1.00000
      2      -9.8030      1.00000
      3      -7.8251      1.00000
      4      -4.9359      1.00000
      5      -1.6747      1.00000
      6       2.3789      1.02079
      7       4.7073     -0.00000
      8       6.7033     -0.00000
      9       6.9012     -0.00000
     10      10.9794      0.00000
     11      11.0116      0.00000
     12      12.5877      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5697      1.00000
      2      -9.1762      1.00000
      3      -7.1948      1.00000
      4      -4.2945      1.00000
      5      -1.0489      1.00000
      6       2.9673     -0.03481
      7       5.2270     -0.00000
      8       7.1887     -0.00000
      9       7.3703     -0.00000
     10       9.0771      0.00000
     11      10.0685      0.00000
     12      11.4359      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5697      1.00000
      2      -9.1762      1.00000
      3      -7.1948      1.00000
      4      -4.2944      1.00000
      5      -1.0489      1.00000
      6       2.9673     -0.03481
      7       5.2270     -0.00000
      8       7.1887     -0.00000
      9       7.3703     -0.00000
     10       9.0771      0.00000
     11      10.0685      0.00000
     12      11.4359      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5697      1.00000
      2      -9.1762      1.00000
      3      -7.1948      1.00000
      4      -4.2944      1.00000
      5      -1.0489      1.00000
      6       2.9673     -0.03481
      7       5.2270     -0.00000
      8       7.1887     -0.00000
      9       7.3703     -0.00000
     10       9.0771      0.00000
     11      10.0685      0.00000
     12      11.4359      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5287      1.00000
      2      -8.1302      1.00000
      3      -6.1435      1.00000
      4      -3.2302      1.00000
      5      -0.0187      1.00000
      6       3.8097     -0.00000
      7       5.3719     -0.00000
      8       6.2467     -0.00000
      9       6.7432     -0.00000
     10       8.0986     -0.00000
     11       8.2417      0.00000
     12       8.6259      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5287      1.00000
      2      -8.1302      1.00000
      3      -6.1435      1.00000
      4      -3.2302      1.00000
      5      -0.0187      1.00000
      6       3.8097     -0.00000
      7       5.3719     -0.00000
      8       6.2467     -0.00000
      9       6.7432     -0.00000
     10       8.0986     -0.00000
     11       8.2417      0.00000
     12       8.6259      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5287      1.00000
      2      -8.1302      1.00000
      3      -6.1435      1.00000
      4      -3.2302      1.00000
      5      -0.0187      1.00000
      6       3.8097     -0.00000
      7       5.3719     -0.00000
      8       6.2467     -0.00000
      9       6.7432     -0.00000
     10       8.0986     -0.00000
     11       8.2417      0.00000
     12       8.6259      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0689      1.00000
      2      -6.6629      1.00000
      3      -4.6714      1.00000
      4      -1.7660      1.00000
      5       1.2099      1.00000
      6       2.1611      1.00037
      7       3.4636     -0.00000
      8       5.2390     -0.00000
      9       5.4450     -0.00000
     10       7.3869     -0.00000
     11       7.9164     -0.00000
     12       9.2719      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0689      1.00000
      2      -6.6629      1.00000
      3      -4.6714      1.00000
      4      -1.7660      1.00000
      5       1.2099      1.00000
      6       2.1611      1.00037
      7       3.4636     -0.00000
      8       5.2390     -0.00000
      9       5.4450     -0.00000
     10       7.3869     -0.00000
     11       7.9164     -0.00000
     12       9.2743      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0689      1.00000
      2      -6.6629      1.00000
      3      -4.6714      1.00000
      4      -1.7660      1.00000
      5       1.2099      1.00000
      6       2.1611      1.00037
      7       3.4636     -0.00000
      8       5.2390     -0.00000
      9       5.4450     -0.00000
     10       7.3869     -0.00000
     11       7.9164     -0.00000
     12       9.2767      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1867      1.00000
      2      -4.7739      1.00000
      3      -2.7993      1.00000
      4      -1.2296      1.00000
      5      -0.1839      1.00000
      6       0.7507      1.00000
      7       2.3828      1.02174
      8       3.3988     -0.00001
      9       5.1291     -0.00000
     10       6.9524     -0.00000
     11       7.9037     -0.00000
     12       8.9388      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1867      1.00000
      2      -4.7739      1.00000
      3      -2.7993      1.00000
      4      -1.2296      1.00000
      5      -0.1839      1.00000
      6       0.7507      1.00000
      7       2.3828      1.02174
      8       3.3988     -0.00001
      9       5.1291     -0.00000
     10       6.9524     -0.00000
     11       7.9037     -0.00000
     12       8.9360      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1867      1.00000
      2      -4.7739      1.00000
      3      -2.7993      1.00000
      4      -1.2296      1.00000
      5      -0.1839      1.00000
      6       0.7507      1.00000
      7       2.3828      1.02174
      8       3.3988     -0.00001
      9       5.1291     -0.00000
     10       6.9524     -0.00000
     11       7.9037     -0.00000
     12       8.9358      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9015      1.00000
      2      -3.8653      1.00000
      3      -2.5285      1.00000
      4      -2.4682      1.00000
      5      -0.8249      1.00000
      6       0.0394      1.00000
      7       2.4278      1.03168
      8       2.8064      0.13794
      9       5.2785     -0.00000
     10       5.7333     -0.00000
     11       8.5554      0.00000
     12       9.0763      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9015      1.00000
      2      -3.8653      1.00000
      3      -2.5285      1.00000
      4      -2.4682      1.00000
      5      -0.8248      1.00000
      6       0.0394      1.00000
      7       2.4278      1.03168
      8       2.8064      0.13794
      9       5.2785     -0.00000
     10       5.7333     -0.00000
     11       8.5554      0.00000
     12       9.0765      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9015      1.00000
      2      -3.8653      1.00000
      3      -2.5285      1.00000
      4      -2.4682      1.00000
      5      -0.8249      1.00000
      6       0.0394      1.00000
      7       2.4278      1.03168
      8       2.8064      0.13794
      9       5.2785     -0.00000
     10       5.7333     -0.00000
     11       8.5554      0.00000
     12       9.0762      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7778      1.00000
      2      -9.3852      1.00000
      3      -7.4049      1.00000
      4      -4.5080      1.00000
      5      -1.2570      1.00000
      6       2.7755      0.23417
      7       5.0567     -0.00000
      8       7.0407     -0.00000
      9       7.2261     -0.00000
     10      10.7082      0.00000
     11      10.7811      0.00000
     12      11.4141      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7778      1.00000
      2      -9.3852      1.00000
      3      -7.4049      1.00000
      4      -4.5080      1.00000
      5      -1.2570      1.00000
      6       2.7755      0.23417
      7       5.0567     -0.00000
      8       7.0407     -0.00000
      9       7.2261     -0.00000
     10      10.7082      0.00000
     11      10.7811      0.00000
     12      11.4169      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7778      1.00000
      2      -9.3852      1.00000
      3      -7.4049      1.00000
      4      -4.5080      1.00000
      5      -1.2570      1.00000
      6       2.7755      0.23417
      7       5.0567     -0.00000
      8       7.0407     -0.00000
      9       7.2261     -0.00000
     10      10.7082      0.00000
     11      10.7811      0.00000
     12      11.4142      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9453      1.00000
      2      -8.5488      1.00000
      3      -6.5641      1.00000
      4      -3.6549      1.00000
      5      -0.4274      1.00000
      6       3.5185     -0.00000
      7       5.7099     -0.00000
      8       7.1360     -0.00000
      9       7.7394     -0.00000
     10       8.1608     -0.00000
     11       8.5410      0.00000
     12       9.5386      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9453      1.00000
      2      -8.5488      1.00000
      3      -6.5641      1.00000
      4      -3.6549      1.00000
      5      -0.4274      1.00000
      6       3.5185     -0.00000
      7       5.7099     -0.00000
      8       7.1360     -0.00000
      9       7.7394     -0.00000
     10       8.1608     -0.00000
     11       8.5410      0.00000
     12       9.5386      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9453      1.00000
      2      -8.5488      1.00000
      3      -6.5641      1.00000
      4      -3.6549      1.00000
      5      -0.4274      1.00000
      6       3.5185     -0.00000
      7       5.7099     -0.00000
      8       7.1360     -0.00000
      9       7.7394     -0.00000
     10       8.1608     -0.00000
     11       8.5410      0.00000
     12       9.5386      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9453      1.00000
      2      -8.5488      1.00000
      3      -6.5641      1.00000
      4      -3.6549      1.00000
      5      -0.4274      1.00000
      6       3.5185     -0.00000
      7       5.7099     -0.00000
      8       7.1360     -0.00000
      9       7.7394     -0.00000
     10       8.1608     -0.00000
     11       8.5410      0.00000
     12       9.5386      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9453      1.00000
      2      -8.5488      1.00000
      3      -6.5641      1.00000
      4      -3.6549      1.00000
      5      -0.4274      1.00000
      6       3.5185     -0.00000
      7       5.7099     -0.00000
      8       7.1360     -0.00000
      9       7.7394     -0.00000
     10       8.1608     -0.00000
     11       8.5410      0.00000
     12       9.5386      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9453      1.00000
      2      -8.5488      1.00000
      3      -6.5641      1.00000
      4      -3.6549      1.00000
      5      -0.4274      1.00000
      6       3.5185     -0.00000
      7       5.7099     -0.00000
      8       7.1360     -0.00000
      9       7.7394     -0.00000
     10       8.1608     -0.00000
     11       8.5410      0.00000
     12       9.5386      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6950      1.00000
      2      -7.2921      1.00000
      3      -5.3019      1.00000
      4      -2.3858      1.00000
      5       0.7791      1.00000
      6       3.6217     -0.00000
      7       4.7578     -0.00000
      8       5.3622     -0.00000
      9       6.7224     -0.00000
     10       7.0870     -0.00000
     11       8.1874      0.00000
     12       8.9118      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6950      1.00000
      2      -7.2921      1.00000
      3      -5.3019      1.00000
      4      -2.3858      1.00000
      5       0.7791      1.00000
      6       3.6217     -0.00000
      7       4.7578     -0.00000
      8       5.3622     -0.00000
      9       6.7224     -0.00000
     10       7.0870     -0.00000
     11       8.1874      0.00000
     12       8.9118      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6950      1.00000
      2      -7.2921      1.00000
      3      -5.3019      1.00000
      4      -2.3858      1.00000
      5       0.7791      1.00000
      6       3.6217     -0.00000
      7       4.7578     -0.00000
      8       5.3622     -0.00000
      9       6.7224     -0.00000
     10       7.0870     -0.00000
     11       8.1874      0.00000
     12       8.9118      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6950      1.00000
      2      -7.2921      1.00000
      3      -5.3019      1.00000
      4      -2.3858      1.00000
      5       0.7791      1.00000
      6       3.6217     -0.00000
      7       4.7578     -0.00000
      8       5.3622     -0.00000
      9       6.7224     -0.00000
     10       7.0870     -0.00000
     11       8.1874      0.00000
     12       8.9118      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6950      1.00000
      2      -7.2921      1.00000
      3      -5.3019      1.00000
      4      -2.3858      1.00000
      5       0.7791      1.00000
      6       3.6217     -0.00000
      7       4.7578     -0.00000
      8       5.3622     -0.00000
      9       6.7224     -0.00000
     10       7.0870     -0.00000
     11       8.1874      0.00000
     12       8.9118      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6950      1.00000
      2      -7.2921      1.00000
      3      -5.3019      1.00000
      4      -2.3858      1.00000
      5       0.7791      1.00000
      6       3.6217     -0.00000
      7       4.7578     -0.00000
      8       5.3622     -0.00000
      9       6.7224     -0.00000
     10       7.0870     -0.00000
     11       8.1874      0.00000
     12       8.9118      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0241      1.00000
      2      -5.6130      1.00000
      3      -3.6238      1.00000
      4      -0.7947      1.00000
      5       0.4969      1.00000
      6       1.9320      1.00000
      7       2.7145      0.47466
      8       3.9529     -0.00000
      9       6.0715     -0.00000
     10       6.6594     -0.00000
     11       7.6102     -0.00000
     12       8.3186      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0241      1.00000
      2      -5.6130      1.00000
      3      -3.6238      1.00000
      4      -0.7947      1.00000
      5       0.4969      1.00000
      6       1.9320      1.00000
      7       2.7145      0.47466
      8       3.9529     -0.00000
      9       6.0715     -0.00000
     10       6.6594     -0.00000
     11       7.6102     -0.00000
     12       8.3186      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0241      1.00000
      2      -5.6130      1.00000
      3      -3.6238      1.00000
      4      -0.7947      1.00000
      5       0.4969      1.00000
      6       1.9320      1.00000
      7       2.7145      0.47466
      8       3.9529     -0.00000
      9       6.0715     -0.00000
     10       6.6594     -0.00000
     11       7.6102     -0.00000
     12       8.3186      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0241      1.00000
      2      -5.6130      1.00000
      3      -3.6238      1.00000
      4      -0.7947      1.00000
      5       0.4969      1.00000
      6       1.9320      1.00000
      7       2.7145      0.47466
      8       3.9529     -0.00000
      9       6.0715     -0.00000
     10       6.6594     -0.00000
     11       7.6102     -0.00000
     12       8.3186      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0241      1.00000
      2      -5.6130      1.00000
      3      -3.6238      1.00000
      4      -0.7947      1.00000
      5       0.4969      1.00000
      6       1.9320      1.00000
      7       2.7145      0.47466
      8       3.9529     -0.00000
      9       6.0715     -0.00000
     10       6.6594     -0.00000
     11       7.6102     -0.00000
     12       8.3186      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0241      1.00000
      2      -5.6130      1.00000
      3      -3.6238      1.00000
      4      -0.7947      1.00000
      5       0.4969      1.00000
      6       1.9320      1.00000
      7       2.7145      0.47466
      8       3.9529     -0.00000
      9       6.0715     -0.00000
     10       6.6594     -0.00000
     11       7.6102     -0.00000
     12       8.3186      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9298      1.00000
      2      -3.5195      1.00000
      3      -2.4280      1.00000
      4      -1.6675      1.00000
      5      -0.9188      1.00000
      6       0.9863      1.00000
      7       1.7513      1.00000
      8       3.9565     -0.00000
      9       4.5252     -0.00000
     10       6.7196     -0.00000
     11       7.1591     -0.00000
     12       8.0741     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9298      1.00000
      2      -3.5195      1.00000
      3      -2.4280      1.00000
      4      -1.6675      1.00000
      5      -0.9188      1.00000
      6       0.9863      1.00000
      7       1.7513      1.00000
      8       3.9565     -0.00000
      9       4.5252     -0.00000
     10       6.7196     -0.00000
     11       7.1591     -0.00000
     12       8.0741     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9298      1.00000
      2      -3.5195      1.00000
      3      -2.4280      1.00000
      4      -1.6675      1.00000
      5      -0.9188      1.00000
      6       0.9863      1.00000
      7       1.7513      1.00000
      8       3.9565     -0.00000
      9       4.5252     -0.00000
     10       6.7196     -0.00000
     11       7.1591     -0.00000
     12       8.0741     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9298      1.00000
      2      -3.5195      1.00000
      3      -2.4280      1.00000
      4      -1.6675      1.00000
      5      -0.9188      1.00000
      6       0.9863      1.00000
      7       1.7513      1.00000
      8       3.9565     -0.00000
      9       4.5252     -0.00000
     10       6.7196     -0.00000
     11       7.1591     -0.00000
     12       8.0741     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9298      1.00000
      2      -3.5195      1.00000
      3      -2.4280      1.00000
      4      -1.6675      1.00000
      5      -0.9188      1.00000
      6       0.9863      1.00000
      7       1.7513      1.00000
      8       3.9565     -0.00000
      9       4.5252     -0.00000
     10       6.7196     -0.00000
     11       7.1591     -0.00000
     12       8.0741     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9298      1.00000
      2      -3.5195      1.00000
      3      -2.4280      1.00000
      4      -1.6675      1.00000
      5      -0.9188      1.00000
      6       0.9863      1.00000
      7       1.7513      1.00000
      8       3.9565     -0.00000
      9       4.5252     -0.00000
     10       6.7196     -0.00000
     11       7.1591     -0.00000
     12       8.0741     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9036      1.00000
      2      -7.5017      1.00000
      3      -5.5122      1.00000
      4      -2.5951      1.00000
      5       0.5913      1.00000
      6       4.2870     -0.00000
      7       5.7034     -0.00000
      8       6.1598     -0.00000
      9       6.8390     -0.00000
     10       7.1864     -0.00000
     11       7.3228     -0.00000
     12       8.7111      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.9036      1.00000
      2      -7.5017      1.00000
      3      -5.5122      1.00000
      4      -2.5951      1.00000
      5       0.5913      1.00000
      6       4.2870     -0.00000
      7       5.7034     -0.00000
      8       6.1598     -0.00000
      9       6.8390     -0.00000
     10       7.1864     -0.00000
     11       7.3228     -0.00000
     12       8.7111      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9036      1.00000
      2      -7.5017      1.00000
      3      -5.5122      1.00000
      4      -2.5951      1.00000
      5       0.5913      1.00000
      6       4.2870     -0.00000
      7       5.7034     -0.00000
      8       6.1598     -0.00000
      9       6.8390     -0.00000
     10       7.1864     -0.00000
     11       7.3228     -0.00000
     12       8.7111      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4425      1.00000
      2      -6.0329      1.00000
      3      -4.0410      1.00000
      4      -1.1445      1.00000
      5       1.7926      1.00000
      6       2.7487      0.33669
      7       4.0340     -0.00000
      8       4.7851     -0.00000
      9       5.6842     -0.00000
     10       5.9785     -0.00000
     11       6.6592     -0.00000
     12       7.7861     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4425      1.00000
      2      -6.0329      1.00000
      3      -4.0410      1.00000
      4      -1.1445      1.00000
      5       1.7926      1.00000
      6       2.7487      0.33669
      7       4.0340     -0.00000
      8       4.7851     -0.00000
      9       5.6842     -0.00000
     10       5.9785     -0.00000
     11       6.6592     -0.00000
     12       7.7861     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4425      1.00000
      2      -6.0329      1.00000
      3      -4.0410      1.00000
      4      -1.1445      1.00000
      5       1.7926      1.00000
      6       2.7487      0.33669
      7       4.0340     -0.00000
      8       4.7851     -0.00000
      9       5.6842     -0.00000
     10       5.9785     -0.00000
     11       6.6592     -0.00000
     12       7.7861     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4425      1.00000
      2      -6.0329      1.00000
      3      -4.0410      1.00000
      4      -1.1445      1.00000
      5       1.7926      1.00000
      6       2.7487      0.33669
      7       4.0340     -0.00000
      8       4.7851     -0.00000
      9       5.6842     -0.00000
     10       5.9785     -0.00000
     11       6.6592     -0.00000
     12       7.7861     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4425      1.00000
      2      -6.0329      1.00000
      3      -4.0410      1.00000
      4      -1.1445      1.00000
      5       1.7926      1.00000
      6       2.7487      0.33669
      7       4.0340     -0.00000
      8       4.7851     -0.00000
      9       5.6842     -0.00000
     10       5.9785     -0.00000
     11       6.6592     -0.00000
     12       7.7861     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4425      1.00000
      2      -6.0329      1.00000
      3      -4.0410      1.00000
      4      -1.1445      1.00000
      5       1.7926      1.00000
      6       2.7487      0.33669
      7       4.0340     -0.00000
      8       4.7851     -0.00000
      9       5.6842     -0.00000
     10       5.9785     -0.00000
     11       6.6592     -0.00000
     12       7.7861     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5587      1.00000
      2      -4.1437      1.00000
      3      -2.1763      1.00000
      4      -0.6142      1.00000
      5       0.4157      1.00000
      6       1.3473      1.00000
      7       2.9304     -0.03307
      8       3.7655     -0.00000
      9       4.4579     -0.00000
     10       5.4395     -0.00000
     11       6.2200     -0.00000
     12       7.6456     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5587      1.00000
      2      -4.1437      1.00000
      3      -2.1763      1.00000
      4      -0.6142      1.00000
      5       0.4157      1.00000
      6       1.3473      1.00000
      7       2.9304     -0.03307
      8       3.7655     -0.00000
      9       4.4579     -0.00000
     10       5.4395     -0.00000
     11       6.2200     -0.00000
     12       7.6455     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5587      1.00000
      2      -4.1437      1.00000
      3      -2.1763      1.00000
      4      -0.6142      1.00000
      5       0.4157      1.00000
      6       1.3473      1.00000
      7       2.9304     -0.03307
      8       3.7655     -0.00000
      9       4.4579     -0.00000
     10       5.4395     -0.00000
     11       6.2200     -0.00000
     12       7.6455     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5587      1.00000
      2      -4.1437      1.00000
      3      -2.1763      1.00000
      4      -0.6142      1.00000
      5       0.4157      1.00000
      6       1.3473      1.00000
      7       2.9304     -0.03307
      8       3.7655     -0.00000
      9       4.4579     -0.00000
     10       5.4395     -0.00000
     11       6.2200     -0.00000
     12       7.6455     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5587      1.00000
      2      -4.1437      1.00000
      3      -2.1763      1.00000
      4      -0.6142      1.00000
      5       0.4157      1.00000
      6       1.3473      1.00000
      7       2.9304     -0.03307
      8       3.7655     -0.00000
      9       4.4579     -0.00000
     10       5.4395     -0.00000
     11       6.2200     -0.00000
     12       7.6455     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5587      1.00000
      2      -4.1437      1.00000
      3      -2.1763      1.00000
      4      -0.6142      1.00000
      5       0.4157      1.00000
      6       1.3473      1.00000
      7       2.9304     -0.03307
      8       3.7655     -0.00000
      9       4.4579     -0.00000
     10       5.4395     -0.00000
     11       6.2200     -0.00000
     12       7.6455     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2771      1.00000
      2      -3.2353      1.00000
      3      -1.8964      1.00000
      4      -1.8542      1.00000
      5      -0.2255      1.00000
      6       0.6605      1.00000
      7       2.9163     -0.02876
      8       3.1549     -0.00359
      9       4.3004     -0.00000
     10       5.6241     -0.00000
     11       5.9980     -0.00000
     12       6.4732     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2771      1.00000
      2      -3.2353      1.00000
      3      -1.8964      1.00000
      4      -1.8542      1.00000
      5      -0.2255      1.00000
      6       0.6605      1.00000
      7       2.9163     -0.02876
      8       3.1549     -0.00359
      9       4.3004     -0.00000
     10       5.6241     -0.00000
     11       5.9980     -0.00000
     12       6.4732     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2771      1.00000
      2      -3.2353      1.00000
      3      -1.8964      1.00000
      4      -1.8542      1.00000
      5      -0.2255      1.00000
      6       0.6605      1.00000
      7       2.9163     -0.02876
      8       3.1549     -0.00359
      9       4.3004     -0.00000
     10       5.6241     -0.00000
     11       5.9980     -0.00000
     12       6.4732     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7685      1.00000
      2      -4.3529      1.00000
      3      -2.3745      1.00000
      4       0.3553      1.00000
      5       1.5469      1.00000
      6       1.8400      1.00000
      7       3.0028     -0.02900
      8       3.2921     -0.00015
      9       4.0405     -0.00000
     10       4.7945     -0.00000
     11       5.6278     -0.00000
     12       7.3493     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7685      1.00000
      2      -4.3529      1.00000
      3      -2.3745      1.00000
      4       0.3553      1.00000
      5       1.5469      1.00000
      6       1.8400      1.00000
      7       3.0028     -0.02900
      8       3.2921     -0.00015
      9       4.0405     -0.00000
     10       4.7945     -0.00000
     11       5.6278     -0.00000
     12       7.3493     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7685      1.00000
      2      -4.3529      1.00000
      3      -2.3745      1.00000
      4       0.3553      1.00000
      5       1.5469      1.00000
      6       1.8400      1.00000
      7       3.0028     -0.02899
      8       3.2921     -0.00015
      9       4.0405     -0.00000
     10       4.7945     -0.00000
     11       5.6278     -0.00000
     12       7.3493     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6738      1.00000
      2      -2.2683      1.00000
      3      -1.1835      1.00000
      4      -0.4619      1.00000
      5       0.3007      1.00000
      6       1.2095      1.00000
      7       2.1269      1.00015
      8       2.2932      1.00613
      9       3.5578     -0.00000
     10       4.8117     -0.00000
     11       5.5114     -0.00000
     12       5.7794     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6738      1.00000
      2      -2.2683      1.00000
      3      -1.1835      1.00000
      4      -0.4619      1.00000
      5       0.3007      1.00000
      6       1.2095      1.00000
      7       2.1269      1.00015
      8       2.2932      1.00613
      9       3.5578     -0.00000
     10       4.8117     -0.00000
     11       5.5114     -0.00000
     12       5.7794     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6738      1.00000
      2      -2.2683      1.00000
      3      -1.1835      1.00000
      4      -0.4619      1.00000
      5       0.3007      1.00000
      6       1.2095      1.00000
      7       2.1269      1.00015
      8       2.2932      1.00613
      9       3.5578     -0.00000
     10       4.8117     -0.00000
     11       5.5114     -0.00000
     12       5.7794     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6738      1.00000
      2      -2.2683      1.00000
      3      -1.1835      1.00000
      4      -0.4619      1.00000
      5       0.3007      1.00000
      6       1.2095      1.00000
      7       2.1269      1.00015
      8       2.2932      1.00613
      9       3.5578     -0.00000
     10       4.8117     -0.00000
     11       5.5114     -0.00000
     12       5.7794     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6738      1.00000
      2      -2.2683      1.00000
      3      -1.1835      1.00000
      4      -0.4619      1.00000
      5       0.3007      1.00000
      6       1.2095      1.00000
      7       2.1269      1.00015
      8       2.2932      1.00613
      9       3.5578     -0.00000
     10       4.8117     -0.00000
     11       5.5114     -0.00000
     12       5.7794     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6738      1.00000
      2      -2.2683      1.00000
      3      -1.1835      1.00000
      4      -0.4619      1.00000
      5       0.3007      1.00000
      6       1.2095      1.00000
      7       2.1269      1.00015
      8       2.2932      1.00613
      9       3.5578     -0.00000
     10       4.8117     -0.00000
     11       5.5114     -0.00000
     12       5.7794     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4372      1.00000
      2      -1.3605      1.00000
      3      -1.3597      1.00000
      4      -0.0812      1.00000
      5      -0.0690      1.00000
      6      -0.0318      1.00000
      7       1.6582      1.00000
      8       1.6632      1.00000
      9       3.1430     -0.00441
     10       4.9370     -0.00000
     11       5.3274     -0.00000
     12       5.3304     -0.00000
 Fermi energy:         2.7076312684

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4019      1.00000
      2     -10.0119      1.00000
      3      -8.0351      1.00000
      4      -5.1502      1.00000
      5      -1.8841      1.00000
      6       2.1745      1.00052
      7       4.5301     -0.00000
      8       6.5306     -0.00000
      9       6.7326     -0.00000
     10      10.8431      0.00000
     11      10.8868      0.00000
     12      15.4883      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1939      1.00000
      2      -9.8030      1.00000
      3      -7.8251      1.00000
      4      -4.9359      1.00000
      5      -1.6747      1.00000
      6       2.3789      1.02078
      7       4.7073     -0.00000
      8       6.7033     -0.00000
      9       6.9012     -0.00000
     10      10.9794      0.00000
     11      11.0116      0.00000
     12      12.5877      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1939      1.00000
      2      -9.8030      1.00000
      3      -7.8251      1.00000
      4      -4.9359      1.00000
      5      -1.6747      1.00000
      6       2.3789      1.02078
      7       4.7073     -0.00000
      8       6.7033     -0.00000
      9       6.9012     -0.00000
     10      10.9794      0.00000
     11      11.0116      0.00000
     12      12.5877      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1939      1.00000
      2      -9.8030      1.00000
      3      -7.8251      1.00000
      4      -4.9359      1.00000
      5      -1.6747      1.00000
      6       2.3789      1.02078
      7       4.7073     -0.00000
      8       6.7033     -0.00000
      9       6.9012     -0.00000
     10      10.9794      0.00000
     11      11.0116      0.00000
     12      12.5877      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5697      1.00000
      2      -9.1762      1.00000
      3      -7.1948      1.00000
      4      -4.2945      1.00000
      5      -1.0489      1.00000
      6       2.9673     -0.03481
      7       5.2270     -0.00000
      8       7.1887     -0.00000
      9       7.3703     -0.00000
     10       9.0771      0.00000
     11      10.0685      0.00000
     12      11.4359      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5697      1.00000
      2      -9.1762      1.00000
      3      -7.1948      1.00000
      4      -4.2945      1.00000
      5      -1.0489      1.00000
      6       2.9673     -0.03481
      7       5.2270     -0.00000
      8       7.1887     -0.00000
      9       7.3703     -0.00000
     10       9.0771      0.00000
     11      10.0685      0.00000
     12      11.4359      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5697      1.00000
      2      -9.1762      1.00000
      3      -7.1948      1.00000
      4      -4.2945      1.00000
      5      -1.0489      1.00000
      6       2.9673     -0.03481
      7       5.2270     -0.00000
      8       7.1887     -0.00000
      9       7.3703     -0.00000
     10       9.0771      0.00000
     11      10.0685      0.00000
     12      11.4359      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5287      1.00000
      2      -8.1302      1.00000
      3      -6.1435      1.00000
      4      -3.2302      1.00000
      5      -0.0187      1.00000
      6       3.8097     -0.00000
      7       5.3719     -0.00000
      8       6.2467     -0.00000
      9       6.7432     -0.00000
     10       8.0986     -0.00000
     11       8.2417      0.00000
     12       8.6259      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5287      1.00000
      2      -8.1302      1.00000
      3      -6.1435      1.00000
      4      -3.2302      1.00000
      5      -0.0187      1.00000
      6       3.8097     -0.00000
      7       5.3719     -0.00000
      8       6.2467     -0.00000
      9       6.7432     -0.00000
     10       8.0986     -0.00000
     11       8.2417      0.00000
     12       8.6259      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5287      1.00000
      2      -8.1302      1.00000
      3      -6.1435      1.00000
      4      -3.2302      1.00000
      5      -0.0187      1.00000
      6       3.8097     -0.00000
      7       5.3719     -0.00000
      8       6.2467     -0.00000
      9       6.7432     -0.00000
     10       8.0986     -0.00000
     11       8.2417      0.00000
     12       8.6259      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0689      1.00000
      2      -6.6629      1.00000
      3      -4.6714      1.00000
      4      -1.7660      1.00000
      5       1.2099      1.00000
      6       2.1611      1.00037
      7       3.4636     -0.00000
      8       5.2390     -0.00000
      9       5.4450     -0.00000
     10       7.3869     -0.00000
     11       7.9164     -0.00000
     12       9.2715      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0689      1.00000
      2      -6.6629      1.00000
      3      -4.6714      1.00000
      4      -1.7660      1.00000
      5       1.2099      1.00000
      6       2.1611      1.00037
      7       3.4636     -0.00000
      8       5.2390     -0.00000
      9       5.4450     -0.00000
     10       7.3869     -0.00000
     11       7.9164     -0.00000
     12       9.2718      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0689      1.00000
      2      -6.6629      1.00000
      3      -4.6714      1.00000
      4      -1.7660      1.00000
      5       1.2099      1.00000
      6       2.1611      1.00037
      7       3.4636     -0.00000
      8       5.2390     -0.00000
      9       5.4450     -0.00000
     10       7.3869     -0.00000
     11       7.9164     -0.00000
     12       9.2721      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1867      1.00000
      2      -4.7739      1.00000
      3      -2.7993      1.00000
      4      -1.2296      1.00000
      5      -0.1839      1.00000
      6       0.7507      1.00000
      7       2.3828      1.02174
      8       3.3988     -0.00001
      9       5.1291     -0.00000
     10       6.9524     -0.00000
     11       7.9037     -0.00000
     12       8.9362      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1867      1.00000
      2      -4.7739      1.00000
      3      -2.7993      1.00000
      4      -1.2296      1.00000
      5      -0.1839      1.00000
      6       0.7507      1.00000
      7       2.3828      1.02174
      8       3.3988     -0.00001
      9       5.1291     -0.00000
     10       6.9524     -0.00000
     11       7.9037     -0.00000
     12       8.9357      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1867      1.00000
      2      -4.7739      1.00000
      3      -2.7993      1.00000
      4      -1.2296      1.00000
      5      -0.1839      1.00000
      6       0.7507      1.00000
      7       2.3828      1.02174
      8       3.3988     -0.00001
      9       5.1291     -0.00000
     10       6.9524     -0.00000
     11       7.9037     -0.00000
     12       8.9358      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9015      1.00000
      2      -3.8653      1.00000
      3      -2.5285      1.00000
      4      -2.4682      1.00000
      5      -0.8249      1.00000
      6       0.0394      1.00000
      7       2.4278      1.03168
      8       2.8064      0.13794
      9       5.2785     -0.00000
     10       5.7333     -0.00000
     11       8.5554      0.00000
     12       9.0762      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9015      1.00000
      2      -3.8653      1.00000
      3      -2.5285      1.00000
      4      -2.4682      1.00000
      5      -0.8248      1.00000
      6       0.0394      1.00000
      7       2.4278      1.03168
      8       2.8064      0.13795
      9       5.2785     -0.00000
     10       5.7333     -0.00000
     11       8.5554      0.00000
     12       9.0762      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9015      1.00000
      2      -3.8653      1.00000
      3      -2.5285      1.00000
      4      -2.4682      1.00000
      5      -0.8249      1.00000
      6       0.0394      1.00000
      7       2.4278      1.03168
      8       2.8064      0.13794
      9       5.2785     -0.00000
     10       5.7333     -0.00000
     11       8.5554      0.00000
     12       9.0762      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7778      1.00000
      2      -9.3852      1.00000
      3      -7.4049      1.00000
      4      -4.5080      1.00000
      5      -1.2570      1.00000
      6       2.7755      0.23417
      7       5.0567     -0.00000
      8       7.0407     -0.00000
      9       7.2261     -0.00000
     10      10.7082      0.00000
     11      10.7811      0.00000
     12      11.4148      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7778      1.00000
      2      -9.3852      1.00000
      3      -7.4049      1.00000
      4      -4.5080      1.00000
      5      -1.2570      1.00000
      6       2.7755      0.23417
      7       5.0567     -0.00000
      8       7.0407     -0.00000
      9       7.2261     -0.00000
     10      10.7082      0.00000
     11      10.7811      0.00000
     12      11.4145      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7778      1.00000
      2      -9.3852      1.00000
      3      -7.4049      1.00000
      4      -4.5080      1.00000
      5      -1.2570      1.00000
      6       2.7755      0.23417
      7       5.0567     -0.00000
      8       7.0407     -0.00000
      9       7.2261     -0.00000
     10      10.7082      0.00000
     11      10.7811      0.00000
     12      11.4173      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9453      1.00000
      2      -8.5488      1.00000
      3      -6.5641      1.00000
      4      -3.6549      1.00000
      5      -0.4274      1.00000
      6       3.5185     -0.00000
      7       5.7099     -0.00000
      8       7.1360     -0.00000
      9       7.7394     -0.00000
     10       8.1608     -0.00000
     11       8.5410      0.00000
     12       9.5386      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9453      1.00000
      2      -8.5488      1.00000
      3      -6.5641      1.00000
      4      -3.6549      1.00000
      5      -0.4274      1.00000
      6       3.5185     -0.00000
      7       5.7099     -0.00000
      8       7.1360     -0.00000
      9       7.7394     -0.00000
     10       8.1608     -0.00000
     11       8.5410      0.00000
     12       9.5386      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9453      1.00000
      2      -8.5488      1.00000
      3      -6.5641      1.00000
      4      -3.6549      1.00000
      5      -0.4274      1.00000
      6       3.5185     -0.00000
      7       5.7099     -0.00000
      8       7.1360     -0.00000
      9       7.7394     -0.00000
     10       8.1608     -0.00000
     11       8.5410      0.00000
     12       9.5386      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9453      1.00000
      2      -8.5488      1.00000
      3      -6.5641      1.00000
      4      -3.6549      1.00000
      5      -0.4274      1.00000
      6       3.5185     -0.00000
      7       5.7099     -0.00000
      8       7.1360     -0.00000
      9       7.7394     -0.00000
     10       8.1608     -0.00000
     11       8.5410      0.00000
     12       9.5386      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9453      1.00000
      2      -8.5488      1.00000
      3      -6.5641      1.00000
      4      -3.6549      1.00000
      5      -0.4274      1.00000
      6       3.5185     -0.00000
      7       5.7099     -0.00000
      8       7.1360     -0.00000
      9       7.7394     -0.00000
     10       8.1608     -0.00000
     11       8.5410      0.00000
     12       9.5386      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9453      1.00000
      2      -8.5488      1.00000
      3      -6.5641      1.00000
      4      -3.6549      1.00000
      5      -0.4274      1.00000
      6       3.5185     -0.00000
      7       5.7099     -0.00000
      8       7.1360     -0.00000
      9       7.7394     -0.00000
     10       8.1608     -0.00000
     11       8.5410      0.00000
     12       9.5386      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6950      1.00000
      2      -7.2921      1.00000
      3      -5.3019      1.00000
      4      -2.3858      1.00000
      5       0.7791      1.00000
      6       3.6217     -0.00000
      7       4.7578     -0.00000
      8       5.3622     -0.00000
      9       6.7224     -0.00000
     10       7.0870     -0.00000
     11       8.1874      0.00000
     12       8.9105      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6950      1.00000
      2      -7.2921      1.00000
      3      -5.3019      1.00000
      4      -2.3858      1.00000
      5       0.7791      1.00000
      6       3.6217     -0.00000
      7       4.7578     -0.00000
      8       5.3622     -0.00000
      9       6.7224     -0.00000
     10       7.0870     -0.00000
     11       8.1874      0.00000
     12       8.9105      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6950      1.00000
      2      -7.2921      1.00000
      3      -5.3019      1.00000
      4      -2.3858      1.00000
      5       0.7791      1.00000
      6       3.6217     -0.00000
      7       4.7578     -0.00000
      8       5.3622     -0.00000
      9       6.7224     -0.00000
     10       7.0870     -0.00000
     11       8.1874      0.00000
     12       8.9105      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6950      1.00000
      2      -7.2921      1.00000
      3      -5.3019      1.00000
      4      -2.3858      1.00000
      5       0.7791      1.00000
      6       3.6217     -0.00000
      7       4.7578     -0.00000
      8       5.3622     -0.00000
      9       6.7224     -0.00000
     10       7.0870     -0.00000
     11       8.1874      0.00000
     12       8.9105      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6950      1.00000
      2      -7.2921      1.00000
      3      -5.3019      1.00000
      4      -2.3858      1.00000
      5       0.7791      1.00000
      6       3.6217     -0.00000
      7       4.7578     -0.00000
      8       5.3622     -0.00000
      9       6.7224     -0.00000
     10       7.0870     -0.00000
     11       8.1874      0.00000
     12       8.9105      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6950      1.00000
      2      -7.2921      1.00000
      3      -5.3019      1.00000
      4      -2.3858      1.00000
      5       0.7791      1.00000
      6       3.6217     -0.00000
      7       4.7578     -0.00000
      8       5.3622     -0.00000
      9       6.7224     -0.00000
     10       7.0870     -0.00000
     11       8.1874      0.00000
     12       8.9105      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0241      1.00000
      2      -5.6130      1.00000
      3      -3.6238      1.00000
      4      -0.7947      1.00000
      5       0.4969      1.00000
      6       1.9320      1.00000
      7       2.7145      0.47467
      8       3.9529     -0.00000
      9       6.0715     -0.00000
     10       6.6594     -0.00000
     11       7.6102     -0.00000
     12       8.3185      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0241      1.00000
      2      -5.6130      1.00000
      3      -3.6238      1.00000
      4      -0.7947      1.00000
      5       0.4969      1.00000
      6       1.9320      1.00000
      7       2.7145      0.47467
      8       3.9529     -0.00000
      9       6.0715     -0.00000
     10       6.6594     -0.00000
     11       7.6102     -0.00000
     12       8.3185      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0241      1.00000
      2      -5.6130      1.00000
      3      -3.6238      1.00000
      4      -0.7947      1.00000
      5       0.4969      1.00000
      6       1.9320      1.00000
      7       2.7145      0.47467
      8       3.9529     -0.00000
      9       6.0715     -0.00000
     10       6.6594     -0.00000
     11       7.6102     -0.00000
     12       8.3185      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0241      1.00000
      2      -5.6130      1.00000
      3      -3.6238      1.00000
      4      -0.7947      1.00000
      5       0.4969      1.00000
      6       1.9320      1.00000
      7       2.7145      0.47467
      8       3.9529     -0.00000
      9       6.0715     -0.00000
     10       6.6594     -0.00000
     11       7.6102     -0.00000
     12       8.3185      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0241      1.00000
      2      -5.6130      1.00000
      3      -3.6238      1.00000
      4      -0.7947      1.00000
      5       0.4969      1.00000
      6       1.9320      1.00000
      7       2.7145      0.47466
      8       3.9529     -0.00000
      9       6.0715     -0.00000
     10       6.6594     -0.00000
     11       7.6102     -0.00000
     12       8.3185      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0241      1.00000
      2      -5.6130      1.00000
      3      -3.6238      1.00000
      4      -0.7947      1.00000
      5       0.4969      1.00000
      6       1.9320      1.00000
      7       2.7145      0.47467
      8       3.9529     -0.00000
      9       6.0715     -0.00000
     10       6.6594     -0.00000
     11       7.6102     -0.00000
     12       8.3185      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9298      1.00000
      2      -3.5195      1.00000
      3      -2.4280      1.00000
      4      -1.6675      1.00000
      5      -0.9188      1.00000
      6       0.9863      1.00000
      7       1.7513      1.00000
      8       3.9565     -0.00000
      9       4.5252     -0.00000
     10       6.7196     -0.00000
     11       7.1591     -0.00000
     12       8.0741     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9298      1.00000
      2      -3.5195      1.00000
      3      -2.4280      1.00000
      4      -1.6675      1.00000
      5      -0.9188      1.00000
      6       0.9863      1.00000
      7       1.7513      1.00000
      8       3.9565     -0.00000
      9       4.5252     -0.00000
     10       6.7196     -0.00000
     11       7.1591     -0.00000
     12       8.0741     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9298      1.00000
      2      -3.5195      1.00000
      3      -2.4280      1.00000
      4      -1.6675      1.00000
      5      -0.9188      1.00000
      6       0.9863      1.00000
      7       1.7513      1.00000
      8       3.9565     -0.00000
      9       4.5252     -0.00000
     10       6.7196     -0.00000
     11       7.1591     -0.00000
     12       8.0741     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9298      1.00000
      2      -3.5195      1.00000
      3      -2.4280      1.00000
      4      -1.6675      1.00000
      5      -0.9188      1.00000
      6       0.9863      1.00000
      7       1.7513      1.00000
      8       3.9565     -0.00000
      9       4.5252     -0.00000
     10       6.7196     -0.00000
     11       7.1591     -0.00000
     12       8.0741     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9298      1.00000
      2      -3.5195      1.00000
      3      -2.4280      1.00000
      4      -1.6675      1.00000
      5      -0.9188      1.00000
      6       0.9863      1.00000
      7       1.7513      1.00000
      8       3.9565     -0.00000
      9       4.5252     -0.00000
     10       6.7196     -0.00000
     11       7.1591     -0.00000
     12       8.0741     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9298      1.00000
      2      -3.5195      1.00000
      3      -2.4280      1.00000
      4      -1.6675      1.00000
      5      -0.9188      1.00000
      6       0.9863      1.00000
      7       1.7513      1.00000
      8       3.9565     -0.00000
      9       4.5252     -0.00000
     10       6.7196     -0.00000
     11       7.1591     -0.00000
     12       8.0741     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9036      1.00000
      2      -7.5017      1.00000
      3      -5.5122      1.00000
      4      -2.5951      1.00000
      5       0.5913      1.00000
      6       4.2870     -0.00000
      7       5.7034     -0.00000
      8       6.1598     -0.00000
      9       6.8390     -0.00000
     10       7.1864     -0.00000
     11       7.3228     -0.00000
     12       8.7111      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.9036      1.00000
      2      -7.5017      1.00000
      3      -5.5122      1.00000
      4      -2.5951      1.00000
      5       0.5913      1.00000
      6       4.2870     -0.00000
      7       5.7034     -0.00000
      8       6.1598     -0.00000
      9       6.8390     -0.00000
     10       7.1864     -0.00000
     11       7.3228     -0.00000
     12       8.7111      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9036      1.00000
      2      -7.5017      1.00000
      3      -5.5122      1.00000
      4      -2.5951      1.00000
      5       0.5913      1.00000
      6       4.2870     -0.00000
      7       5.7034     -0.00000
      8       6.1598     -0.00000
      9       6.8390     -0.00000
     10       7.1864     -0.00000
     11       7.3228     -0.00000
     12       8.7111      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4425      1.00000
      2      -6.0329      1.00000
      3      -4.0410      1.00000
      4      -1.1445      1.00000
      5       1.7926      1.00000
      6       2.7487      0.33669
      7       4.0340     -0.00000
      8       4.7851     -0.00000
      9       5.6842     -0.00000
     10       5.9785     -0.00000
     11       6.6592     -0.00000
     12       7.7861     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4425      1.00000
      2      -6.0329      1.00000
      3      -4.0410      1.00000
      4      -1.1445      1.00000
      5       1.7926      1.00000
      6       2.7487      0.33669
      7       4.0340     -0.00000
      8       4.7851     -0.00000
      9       5.6842     -0.00000
     10       5.9785     -0.00000
     11       6.6592     -0.00000
     12       7.7861     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4425      1.00000
      2      -6.0329      1.00000
      3      -4.0410      1.00000
      4      -1.1445      1.00000
      5       1.7926      1.00000
      6       2.7487      0.33669
      7       4.0340     -0.00000
      8       4.7851     -0.00000
      9       5.6842     -0.00000
     10       5.9785     -0.00000
     11       6.6592     -0.00000
     12       7.7861     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4425      1.00000
      2      -6.0329      1.00000
      3      -4.0410      1.00000
      4      -1.1445      1.00000
      5       1.7926      1.00000
      6       2.7487      0.33669
      7       4.0340     -0.00000
      8       4.7851     -0.00000
      9       5.6842     -0.00000
     10       5.9785     -0.00000
     11       6.6592     -0.00000
     12       7.7861     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4425      1.00000
      2      -6.0329      1.00000
      3      -4.0410      1.00000
      4      -1.1445      1.00000
      5       1.7926      1.00000
      6       2.7487      0.33669
      7       4.0340     -0.00000
      8       4.7851     -0.00000
      9       5.6842     -0.00000
     10       5.9785     -0.00000
     11       6.6592     -0.00000
     12       7.7861     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4425      1.00000
      2      -6.0329      1.00000
      3      -4.0410      1.00000
      4      -1.1445      1.00000
      5       1.7926      1.00000
      6       2.7487      0.33669
      7       4.0340     -0.00000
      8       4.7851     -0.00000
      9       5.6842     -0.00000
     10       5.9785     -0.00000
     11       6.6592     -0.00000
     12       7.7861     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5587      1.00000
      2      -4.1437      1.00000
      3      -2.1763      1.00000
      4      -0.6142      1.00000
      5       0.4157      1.00000
      6       1.3473      1.00000
      7       2.9304     -0.03307
      8       3.7655     -0.00000
      9       4.4579     -0.00000
     10       5.4395     -0.00000
     11       6.2200     -0.00000
     12       7.6456     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5587      1.00000
      2      -4.1437      1.00000
      3      -2.1763      1.00000
      4      -0.6142      1.00000
      5       0.4157      1.00000
      6       1.3473      1.00000
      7       2.9304     -0.03307
      8       3.7655     -0.00000
      9       4.4579     -0.00000
     10       5.4395     -0.00000
     11       6.2200     -0.00000
     12       7.6456     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5587      1.00000
      2      -4.1437      1.00000
      3      -2.1763      1.00000
      4      -0.6142      1.00000
      5       0.4157      1.00000
      6       1.3473      1.00000
      7       2.9304     -0.03307
      8       3.7655     -0.00000
      9       4.4579     -0.00000
     10       5.4395     -0.00000
     11       6.2200     -0.00000
     12       7.6456     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5587      1.00000
      2      -4.1437      1.00000
      3      -2.1763      1.00000
      4      -0.6142      1.00000
      5       0.4157      1.00000
      6       1.3473      1.00000
      7       2.9304     -0.03307
      8       3.7655     -0.00000
      9       4.4579     -0.00000
     10       5.4395     -0.00000
     11       6.2200     -0.00000
     12       7.6456     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5587      1.00000
      2      -4.1437      1.00000
      3      -2.1763      1.00000
      4      -0.6142      1.00000
      5       0.4157      1.00000
      6       1.3473      1.00000
      7       2.9304     -0.03307
      8       3.7655     -0.00000
      9       4.4579     -0.00000
     10       5.4395     -0.00000
     11       6.2200     -0.00000
     12       7.6457     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5587      1.00000
      2      -4.1437      1.00000
      3      -2.1763      1.00000
      4      -0.6142      1.00000
      5       0.4157      1.00000
      6       1.3473      1.00000
      7       2.9304     -0.03307
      8       3.7655     -0.00000
      9       4.4579     -0.00000
     10       5.4395     -0.00000
     11       6.2200     -0.00000
     12       7.6456     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2771      1.00000
      2      -3.2353      1.00000
      3      -1.8964      1.00000
      4      -1.8542      1.00000
      5      -0.2255      1.00000
      6       0.6605      1.00000
      7       2.9163     -0.02876
      8       3.1549     -0.00359
      9       4.3004     -0.00000
     10       5.6241     -0.00000
     11       5.9980     -0.00000
     12       6.4732     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2771      1.00000
      2      -3.2353      1.00000
      3      -1.8964      1.00000
      4      -1.8542      1.00000
      5      -0.2255      1.00000
      6       0.6605      1.00000
      7       2.9163     -0.02876
      8       3.1549     -0.00359
      9       4.3004     -0.00000
     10       5.6241     -0.00000
     11       5.9980     -0.00000
     12       6.4732     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2771      1.00000
      2      -3.2353      1.00000
      3      -1.8964      1.00000
      4      -1.8542      1.00000
      5      -0.2255      1.00000
      6       0.6605      1.00000
      7       2.9163     -0.02876
      8       3.1549     -0.00359
      9       4.3004     -0.00000
     10       5.6241     -0.00000
     11       5.9980     -0.00000
     12       6.4732     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7685      1.00000
      2      -4.3529      1.00000
      3      -2.3745      1.00000
      4       0.3553      1.00000
      5       1.5469      1.00000
      6       1.8400      1.00000
      7       3.0028     -0.02900
      8       3.2921     -0.00015
      9       4.0405     -0.00000
     10       4.7945     -0.00000
     11       5.6278     -0.00000
     12       7.3493     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7685      1.00000
      2      -4.3529      1.00000
      3      -2.3745      1.00000
      4       0.3553      1.00000
      5       1.5469      1.00000
      6       1.8400      1.00000
      7       3.0028     -0.02900
      8       3.2921     -0.00015
      9       4.0405     -0.00000
     10       4.7945     -0.00000
     11       5.6278     -0.00000
     12       7.3493     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7685      1.00000
      2      -4.3529      1.00000
      3      -2.3745      1.00000
      4       0.3553      1.00000
      5       1.5469      1.00000
      6       1.8400      1.00000
      7       3.0028     -0.02899
      8       3.2921     -0.00015
      9       4.0405     -0.00000
     10       4.7945     -0.00000
     11       5.6277     -0.00000
     12       7.3493     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6738      1.00000
      2      -2.2683      1.00000
      3      -1.1835      1.00000
      4      -0.4619      1.00000
      5       0.3007      1.00000
      6       1.2095      1.00000
      7       2.1269      1.00015
      8       2.2932      1.00613
      9       3.5578     -0.00000
     10       4.8117     -0.00000
     11       5.5114     -0.00000
     12       5.7794     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6738      1.00000
      2      -2.2683      1.00000
      3      -1.1835      1.00000
      4      -0.4619      1.00000
      5       0.3007      1.00000
      6       1.2095      1.00000
      7       2.1269      1.00015
      8       2.2932      1.00613
      9       3.5578     -0.00000
     10       4.8117     -0.00000
     11       5.5114     -0.00000
     12       5.7794     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6738      1.00000
      2      -2.2683      1.00000
      3      -1.1835      1.00000
      4      -0.4619      1.00000
      5       0.3007      1.00000
      6       1.2095      1.00000
      7       2.1269      1.00015
      8       2.2932      1.00613
      9       3.5578     -0.00000
     10       4.8117     -0.00000
     11       5.5114     -0.00000
     12       5.7794     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6738      1.00000
      2      -2.2683      1.00000
      3      -1.1835      1.00000
      4      -0.4619      1.00000
      5       0.3007      1.00000
      6       1.2095      1.00000
      7       2.1269      1.00015
      8       2.2932      1.00613
      9       3.5578     -0.00000
     10       4.8117     -0.00000
     11       5.5114     -0.00000
     12       5.7794     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6738      1.00000
      2      -2.2683      1.00000
      3      -1.1835      1.00000
      4      -0.4619      1.00000
      5       0.3007      1.00000
      6       1.2095      1.00000
      7       2.1269      1.00015
      8       2.2932      1.00613
      9       3.5578     -0.00000
     10       4.8117     -0.00000
     11       5.5114     -0.00000
     12       5.7794     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6738      1.00000
      2      -2.2683      1.00000
      3      -1.1835      1.00000
      4      -0.4619      1.00000
      5       0.3007      1.00000
      6       1.2095      1.00000
      7       2.1269      1.00015
      8       2.2932      1.00613
      9       3.5578     -0.00000
     10       4.8117     -0.00000
     11       5.5114     -0.00000
     12       5.7794     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4372      1.00000
      2      -1.3605      1.00000
      3      -1.3597      1.00000
      4      -0.0812      1.00000
      5      -0.0690      1.00000
      6      -0.0318      1.00000
      7       1.6582      1.00000
      8       1.6632      1.00000
      9       3.1430     -0.00441
     10       4.9370     -0.00000
     11       5.3274     -0.00000
     12       5.3304     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.085  13.802  -0.000  -0.002  -0.000   0.000  -0.007  -0.000
 13.802  23.556  -0.000  -0.004  -0.000   0.000  -0.011  -0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.011  -0.000   5.471  -0.000  -0.000  15.782  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.085  13.802  -0.000  -0.002  -0.000  -0.000  -0.007  -0.000
 13.802  23.556  -0.000  -0.004  -0.000  -0.000  -0.011  -0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000  -0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.011  -0.000   5.471  -0.000  -0.000  15.782  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
116.096 -62.007   0.000  -0.195   0.000  -0.000  -0.006  -0.000
-62.007  33.119  -0.000   0.095  -0.000   0.000   0.005   0.000
  0.000  -0.000   2.110   0.000  -0.000  -0.327  -0.000   0.000
 -0.195   0.095   0.000   1.661   0.000  -0.000  -0.255   0.000
  0.000  -0.000  -0.000   0.000   2.110   0.000  -0.000  -0.327
 -0.000   0.000  -0.327  -0.000   0.000   0.051   0.000  -0.000
 -0.006   0.005  -0.000  -0.255  -0.000   0.000   0.039  -0.000
 -0.000   0.000   0.000   0.000  -0.327  -0.000  -0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time    267.7167: real time    269.6395
    FORNL :  cpu time      0.3721: real time      0.3771
    FORCOR:  cpu time      1.8801: real time      1.8914
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.406E-06 -.269E-06 0.157E+03   0.436E-13 0.346E-13 -.156E+03   -.405E-06 0.242E-06 -.109E+01
   0.755E-07 0.468E-06 0.537E+02   -.150E-12 -.969E-13 -.535E+02   -.419E-07 -.547E-06 -.208E+00
   -.912E-06 0.423E-05 -.535E+02   0.153E-12 0.922E-13 0.533E+02   0.118E-05 -.454E-05 0.166E+00
   0.888E-08 0.315E-06 -.157E+03   -.452E-13 -.251E-13 0.156E+03   0.561E-08 -.387E-06 0.114E+01
 -----------------------------------------------------------------------------------------------
   0.167E-06 0.538E-05 -.258E-02   0.721E-15 0.484E-14 0.000E+00   0.735E-06 -.524E-05 0.104E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000      0.029832
      1.42873      0.82488      2.34591        -0.000002     -0.000001      0.001280
      2.85746      1.64976      4.61899         0.000001      0.000000     -0.025317
      0.00000      0.00000      6.95746         0.000001      0.000001     -0.005795
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000000      0.008519


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.94528916 eV

  energy  without entropy=      -10.94178446  energy(sigma->0) =      -10.94412093
 
 d Force = 0.1099869E-04[-0.904E-05, 0.310E-04]  d Energy = 0.3367558E-04-0.227E-04
 d Force =-0.4224713E+00[-0.423E+00,-0.422E+00]  d Ewald  =-0.4224713E+00 0.268E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.8660: real time      1.8773


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.326E-04   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.7755
 eigenvalue spectrum of G is  7.8753  1.7256  1.7256


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0055: real time      0.0511
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0486: real time      0.0489
    POTLOK:  cpu time      1.8658: real time      1.8776
    EDDIAG:  cpu time    324.3458: real time    327.0339
    CHARGE:  cpu time      0.2015: real time      0.2032
 writing wavefunctions
     LOOP+:  cpu time   3199.5838: real time   3226.1384


--------------------------------------- Iteration     35(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6527: real time      0.6584
    SETDIJ:  cpu time      1.2199: real time      1.2255
    TRIAL :  cpu time    324.4578: real time    327.1478
    CORREC:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.2025: real time      0.2043
    --------------------------------------------
      LOOP:  cpu time    326.5423: real time    329.2470

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3530326E-03  (-0.1740812E-03)
 number of electron      12.0000000 magnetization      -0.0000005
 augmentation part       -0.0008182 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       287.93166945
  -Hartree energ DENC   =      -519.23235598
  -exchange      EXHF   =        26.57045894
  -V(xc)+E(xc)   XCENC  =       -66.86583503
  PAW double counting   =     81273.20417124   -81192.44268311
  entropy T*S    EENTRO =        -0.00340926
  eigenvalues    EBANDS =       -35.01637082
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94492928 eV

  energy without entropy =      -10.94152002  energy(sigma->0) =      -10.94379286
  exchange ACFDT corr.  =        -0.00458499  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6493
    SETDIJ:  cpu time      1.2204: real time      1.2260
    TRIAL :  cpu time    323.4027: real time    326.0750
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2027: real time      0.2044
    --------------------------------------------
      LOOP:  cpu time    325.4730: real time    328.1584

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1483329E-03  (-0.1538271E-03)
 number of electron      12.0000000 magnetization      -0.0000005
 augmentation part       -0.0008158 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       287.93166945
  -Hartree energ DENC   =      -519.35118008
  -exchange      EXHF   =        26.57142814
  -V(xc)+E(xc)   XCENC  =       -66.86551733
  PAW double counting   =     81274.17264894   -81193.41119117
  entropy T*S    EENTRO =        -0.00340315
  eigenvalues    EBANDS =       -34.89895946
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94507761 eV

  energy without entropy =      -10.94167447  energy(sigma->0) =      -10.94394323
  exchange ACFDT corr.  =        -0.00458318  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6437: real time      0.6494
    SETDIJ:  cpu time      1.2203: real time      1.2260
    TRIAL :  cpu time    323.8303: real time    326.5026
    CORREC:  cpu time      0.0030: real time      0.0031
    CHARGE:  cpu time      0.2020: real time      0.2042
    --------------------------------------------
      LOOP:  cpu time    325.8999: real time    328.5857

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1274286E-03  (-0.1020894E-03)
 number of electron      12.0000000 magnetization      -0.0000005
 augmentation part       -0.0008121 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       287.93166945
  -Hartree energ DENC   =      -519.43530729
  -exchange      EXHF   =        26.57225295
  -V(xc)+E(xc)   XCENC  =       -66.86524520
  PAW double counting   =     81275.08311327   -81194.32164526
  entropy T*S    EENTRO =        -0.00340189
  eigenvalues    EBANDS =       -34.81607297
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94520504 eV

  energy without entropy =      -10.94180315  energy(sigma->0) =      -10.94407108
  exchange ACFDT corr.  =        -0.00457940  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6444: real time      0.6502
    SETDIJ:  cpu time      1.2218: real time      1.2271
    TRIAL :  cpu time    323.7553: real time    326.4230
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2031: real time      0.2049
    --------------------------------------------
      LOOP:  cpu time    325.8282: real time    328.5088

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8556583E-04  (-0.6279509E-04)
 number of electron      12.0000000 magnetization      -0.0000005
 augmentation part       -0.0008086 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       287.93166945
  -Hartree energ DENC   =      -519.43922648
  -exchange      EXHF   =        26.57253568
  -V(xc)+E(xc)   XCENC  =       -66.86515626
  PAW double counting   =     81275.19900371   -81194.43755647
  entropy T*S    EENTRO =        -0.00340264
  eigenvalues    EBANDS =       -34.81259151
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94529061 eV

  energy without entropy =      -10.94188797  energy(sigma->0) =      -10.94415640
  exchange ACFDT corr.  =        -0.00457439  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6438: real time      0.6495
    SETDIJ:  cpu time      1.2230: real time      1.2283
    TRIAL :  cpu time    324.7236: real time    327.3950
    CORREC:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.2025: real time      0.2042
    --------------------------------------------
      LOOP:  cpu time    326.7965: real time    329.4807

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5162919E-04  (-0.3534724E-04)
 number of electron      12.0000000 magnetization      -0.0000005
 augmentation part       -0.0008061 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       287.93166945
  -Hartree energ DENC   =      -519.40440354
  -exchange      EXHF   =        26.57246469
  -V(xc)+E(xc)   XCENC  =       -66.86518591
  PAW double counting   =     81274.30770793   -81193.54623807
  entropy T*S    EENTRO =        -0.00340206
  eigenvalues    EBANDS =       -34.84738730
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94534224 eV

  energy without entropy =      -10.94194018  energy(sigma->0) =      -10.94420822
  exchange ACFDT corr.  =        -0.00456962  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6438: real time      0.6495
    SETDIJ:  cpu time      1.2293: real time      1.2350
    TRIAL :  cpu time    324.6631: real time    327.3536
    CORREC:  cpu time      0.0030: real time      0.0031
    CHARGE:  cpu time      0.2031: real time      0.2049
    --------------------------------------------
      LOOP:  cpu time    326.7429: real time    329.4466

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2942540E-04  (-0.2169130E-04)
 number of electron      12.0000000 magnetization      -0.0000005
 augmentation part       -0.0008046 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       287.93166945
  -Hartree energ DENC   =      -519.38159699
  -exchange      EXHF   =        26.57234808
  -V(xc)+E(xc)   XCENC  =       -66.86522990
  PAW double counting   =     81272.81361406   -81192.05209791
  entropy T*S    EENTRO =        -0.00339957
  eigenvalues    EBANDS =       -34.87010954
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94537166 eV

  energy without entropy =      -10.94197210  energy(sigma->0) =      -10.94423847
  exchange ACFDT corr.  =        -0.00456602  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6491
    SETDIJ:  cpu time      1.2322: real time      1.2379
    TRIAL :  cpu time    323.1146: real time    325.7679
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2019: real time      0.2037
    --------------------------------------------
      LOOP:  cpu time    325.1958: real time    327.8622

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1841852E-04  (-0.1379374E-04)
 number of electron      12.0000000 magnetization      -0.0000006
 augmentation part       -0.0008036 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       287.93166945
  -Hartree energ DENC   =      -519.38320423
  -exchange      EXHF   =        26.57231204
  -V(xc)+E(xc)   XCENC  =       -66.86524591
  PAW double counting   =     81271.29850796   -81190.53694775
  entropy T*S    EENTRO =        -0.00339648
  eigenvalues    EBANDS =       -34.86851523
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94539008 eV

  energy without entropy =      -10.94199360  energy(sigma->0) =      -10.94425792
  exchange ACFDT corr.  =        -0.00456346  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6439: real time      0.6495
    SETDIJ:  cpu time      1.2245: real time      1.2302
    TRIAL :  cpu time    324.3237: real time    326.9860
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2025: real time      0.2043
    --------------------------------------------
      LOOP:  cpu time    326.3985: real time    329.0740

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1170387E-04  (-0.8632766E-05)
 number of electron      12.0000000 magnetization      -0.0000006
 augmentation part       -0.0008026 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       287.93166945
  -Hartree energ DENC   =      -519.39299353
  -exchange      EXHF   =        26.57232239
  -V(xc)+E(xc)   XCENC  =       -66.86524461
  PAW double counting   =     81270.15487699   -81189.39328237
  entropy T*S    EENTRO =        -0.00339399
  eigenvalues    EBANDS =       -34.85878678
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94540179 eV

  energy without entropy =      -10.94200779  energy(sigma->0) =      -10.94427046
  exchange ACFDT corr.  =        -0.00456123  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   9)  ---------------------------------------


    POTLOK:  cpu time      0.6440: real time      0.6498
    SETDIJ:  cpu time      1.2313: real time      1.2364
    TRIAL :  cpu time    324.3513: real time    326.9939
    CORREC:  cpu time      0.0031: real time      0.0031
    EDDIAG:  cpu time    324.4512: real time    327.1675
    CHARGE:  cpu time      0.2022: real time      0.2039
    --------------------------------------------
      LOOP:  cpu time    650.8837: real time    656.2553

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7533163E-05  (-0.5848837E-05)
 number of electron      12.0000000 magnetization      -0.0000006
 augmentation part       -0.0008014 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       287.93166945
  -Hartree energ DENC   =      -519.39618878
  -exchange      EXHF   =        26.57231383
  -V(xc)+E(xc)   XCENC  =       -66.86524490
  PAW double counting   =     81269.65361904   -81188.89200847
  entropy T*S    EENTRO =        -0.00339222
  eigenvalues    EBANDS =       -34.85562079
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94540932 eV

  energy without entropy =      -10.94201710  energy(sigma->0) =      -10.94427858
  exchange ACFDT corr.  =        -0.00455886  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9108


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4472       2 -70.3413       3 -70.3403       4 -70.4446
 
 
 
 E-fermi :   2.7079     XC(G=0):  -4.7697     alpha+bet : -8.1680

 Fermi energy:         2.7078983150

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4061      1.00000
      2     -10.0147      1.00000
      3      -8.0360      1.00000
      4      -5.1468      1.00000
      5      -1.8828      1.00000
      6       2.1813      1.00061
      7       4.5316     -0.00000
      8       6.5319     -0.00000
      9       6.7332     -0.00000
     10      10.8409      0.00000
     11      10.8898      0.00000
     12      15.4852      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1981      1.00000
      2      -9.8058      1.00000
      3      -7.8259      1.00000
      4      -4.9325      1.00000
      5      -1.6734      1.00000
      6       2.3855      1.02226
      7       4.7087     -0.00000
      8       6.7045     -0.00000
      9       6.9018     -0.00000
     10      10.9785      0.00000
     11      11.0129      0.00000
     12      12.5839      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1981      1.00000
      2      -9.8058      1.00000
      3      -7.8259      1.00000
      4      -4.9325      1.00000
      5      -1.6734      1.00000
      6       2.3855      1.02226
      7       4.7087     -0.00000
      8       6.7045     -0.00000
      9       6.9018     -0.00000
     10      10.9785      0.00000
     11      11.0129      0.00000
     12      12.5839      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1981      1.00000
      2      -9.8058      1.00000
      3      -7.8259      1.00000
      4      -4.9325      1.00000
      5      -1.6734      1.00000
      6       2.3855      1.02226
      7       4.7087     -0.00000
      8       6.7045     -0.00000
      9       6.9018     -0.00000
     10      10.9785      0.00000
     11      11.0129      0.00000
     12      12.5839      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5740      1.00000
      2      -9.1790      1.00000
      3      -7.1957      1.00000
      4      -4.2912      1.00000
      5      -1.0477      1.00000
      6       2.9733     -0.03418
      7       5.2283     -0.00000
      8       7.1895     -0.00000
      9       7.3705     -0.00000
     10       9.0732      0.00000
     11      10.0659      0.00000
     12      11.4354      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5740      1.00000
      2      -9.1790      1.00000
      3      -7.1957      1.00000
      4      -4.2912      1.00000
      5      -1.0477      1.00000
      6       2.9733     -0.03418
      7       5.2283     -0.00000
      8       7.1895     -0.00000
      9       7.3705     -0.00000
     10       9.0732      0.00000
     11      10.0659      0.00000
     12      11.4354      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5740      1.00000
      2      -9.1790      1.00000
      3      -7.1957      1.00000
      4      -4.2912      1.00000
      5      -1.0477      1.00000
      6       2.9733     -0.03418
      7       5.2283     -0.00000
      8       7.1895     -0.00000
      9       7.3705     -0.00000
     10       9.0732      0.00000
     11      10.0659      0.00000
     12      11.4354      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5331      1.00000
      2      -8.1331      1.00000
      3      -6.1445      1.00000
      4      -3.2270      1.00000
      5      -0.0177      1.00000
      6       3.8139     -0.00000
      7       5.3690     -0.00000
      8       6.2467     -0.00000
      9       6.7407     -0.00000
     10       8.0990     -0.00000
     11       8.2416      0.00000
     12       8.6259      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5331      1.00000
      2      -8.1331      1.00000
      3      -6.1445      1.00000
      4      -3.2270      1.00000
      5      -0.0177      1.00000
      6       3.8139     -0.00000
      7       5.3691     -0.00000
      8       6.2467     -0.00000
      9       6.7407     -0.00000
     10       8.0990     -0.00000
     11       8.2416      0.00000
     12       8.6259      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5331      1.00000
      2      -8.1331      1.00000
      3      -6.1445      1.00000
      4      -3.2270      1.00000
      5      -0.0177      1.00000
      6       3.8139     -0.00000
      7       5.3690     -0.00000
      8       6.2467     -0.00000
      9       6.7407     -0.00000
     10       8.0990     -0.00000
     11       8.2416      0.00000
     12       8.6259      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0734      1.00000
      2      -6.6658      1.00000
      3      -4.6725      1.00000
      4      -1.7630      1.00000
      5       1.2094      1.00000
      6       2.1574      1.00034
      7       3.4607     -0.00000
      8       5.2390     -0.00000
      9       5.4486     -0.00000
     10       7.3878     -0.00000
     11       7.9190     -0.00000
     12       9.2722      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0734      1.00000
      2      -6.6658      1.00000
      3      -4.6725      1.00000
      4      -1.7630      1.00000
      5       1.2094      1.00000
      6       2.1573      1.00034
      7       3.4607     -0.00000
      8       5.2390     -0.00000
      9       5.4486     -0.00000
     10       7.3878     -0.00000
     11       7.9190     -0.00000
     12       9.2743      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0734      1.00000
      2      -6.6658      1.00000
      3      -4.6725      1.00000
      4      -1.7630      1.00000
      5       1.2094      1.00000
      6       2.1574      1.00034
      7       3.4607     -0.00000
      8       5.2390     -0.00000
      9       5.4486     -0.00000
     10       7.3878     -0.00000
     11       7.9190     -0.00000
     12       9.2738      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1914      1.00000
      2      -4.7769      1.00000
      3      -2.8005      1.00000
      4      -1.2343      1.00000
      5      -0.1842      1.00000
      6       0.7504      1.00000
      7       2.3818      1.02154
      8       3.3996     -0.00001
      9       5.1320     -0.00000
     10       6.9570     -0.00000
     11       7.9046     -0.00000
     12       8.9376      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1914      1.00000
      2      -4.7769      1.00000
      3      -2.8005      1.00000
      4      -1.2343      1.00000
      5      -0.1842      1.00000
      6       0.7504      1.00000
      7       2.3818      1.02154
      8       3.3996     -0.00001
      9       5.1320     -0.00000
     10       6.9570     -0.00000
     11       7.9046     -0.00000
     12       8.9363      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1914      1.00000
      2      -4.7769      1.00000
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      5      -0.1842      1.00000
      6       0.7504      1.00000
      7       2.3818      1.02154
      8       3.3996     -0.00001
      9       5.1320     -0.00000
     10       6.9570     -0.00000
     11       7.9046     -0.00000
     12       8.9361      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9063      1.00000
      2      -3.8702      1.00000
      3      -2.5316      1.00000
      4      -2.4714      1.00000
      5      -0.8262      1.00000
      6       0.0384      1.00000
      7       2.4302      1.03212
      8       2.8101      0.12697
      9       5.2789     -0.00000
     10       5.7348     -0.00000
     11       8.5600      0.00000
     12       9.0780      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9063      1.00000
      2      -3.8702      1.00000
      3      -2.5316      1.00000
      4      -2.4714      1.00000
      5      -0.8262      1.00000
      6       0.0384      1.00000
      7       2.4302      1.03212
      8       2.8101      0.12697
      9       5.2789     -0.00000
     10       5.7348     -0.00000
     11       8.5600      0.00000
     12       9.0782      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9063      1.00000
      2      -3.8702      1.00000
      3      -2.5316      1.00000
      4      -2.4714      1.00000
      5      -0.8262      1.00000
      6       0.0384      1.00000
      7       2.4302      1.03212
      8       2.8101      0.12697
      9       5.2789     -0.00000
     10       5.7348     -0.00000
     11       8.5600      0.00000
     12       9.0780      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7820      1.00000
      2      -9.3880      1.00000
      3      -7.4058      1.00000
      4      -4.5047      1.00000
      5      -1.2558      1.00000
      6       2.7818      0.21317
      7       5.0581     -0.00000
      8       7.0418     -0.00000
      9       7.2265     -0.00000
     10      10.7053      0.00000
     11      10.7764      0.00000
     12      11.4146      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7820      1.00000
      2      -9.3880      1.00000
      3      -7.4058      1.00000
      4      -4.5047      1.00000
      5      -1.2558      1.00000
      6       2.7818      0.21317
      7       5.0581     -0.00000
      8       7.0418     -0.00000
      9       7.2265     -0.00000
     10      10.7053      0.00000
     11      10.7764      0.00000
     12      11.4172      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7820      1.00000
      2      -9.3880      1.00000
      3      -7.4058      1.00000
      4      -4.5047      1.00000
      5      -1.2558      1.00000
      6       2.7818      0.21317
      7       5.0581     -0.00000
      8       7.0418     -0.00000
      9       7.2265     -0.00000
     10      10.7053      0.00000
     11      10.7764      0.00000
     12      11.4143      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9496      1.00000
      2      -8.5516      1.00000
      3      -6.5651      1.00000
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      9       7.7398     -0.00000
     10       8.1608     -0.00000
     11       8.5380      0.00000
     12       9.5347      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9496      1.00000
      2      -8.5516      1.00000
      3      -6.5651      1.00000
      4      -3.6517      1.00000
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      8       7.1324     -0.00000
      9       7.7398     -0.00000
     10       8.1608     -0.00000
     11       8.5380      0.00000
     12       9.5347      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9496      1.00000
      2      -8.5516      1.00000
      3      -6.5651      1.00000
      4      -3.6517      1.00000
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      8       7.1324     -0.00000
      9       7.7398     -0.00000
     10       8.1608     -0.00000
     11       8.5380      0.00000
     12       9.5347      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9496      1.00000
      2      -8.5516      1.00000
      3      -6.5651      1.00000
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      9       7.7398     -0.00000
     10       8.1608     -0.00000
     11       8.5380      0.00000
     12       9.5347      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9496      1.00000
      2      -8.5516      1.00000
      3      -6.5651      1.00000
      4      -3.6517      1.00000
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      8       7.1324     -0.00000
      9       7.7398     -0.00000
     10       8.1608     -0.00000
     11       8.5380      0.00000
     12       9.5347      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9496      1.00000
      2      -8.5516      1.00000
      3      -6.5651      1.00000
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      8       7.1324     -0.00000
      9       7.7398     -0.00000
     10       8.1608     -0.00000
     11       8.5380      0.00000
     12       9.5347      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6994      1.00000
      2      -7.2950      1.00000
      3      -5.3029      1.00000
      4      -2.3827      1.00000
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      8       5.3616     -0.00000
      9       6.7227     -0.00000
     10       7.0862     -0.00000
     11       8.1837      0.00000
     12       8.9114      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6994      1.00000
      2      -7.2950      1.00000
      3      -5.3029      1.00000
      4      -2.3827      1.00000
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      9       6.7227     -0.00000
     10       7.0862     -0.00000
     11       8.1837      0.00000
     12       8.9114      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6994      1.00000
      2      -7.2950      1.00000
      3      -5.3029      1.00000
      4      -2.3827      1.00000
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      9       6.7227     -0.00000
     10       7.0862     -0.00000
     11       8.1837      0.00000
     12       8.9114      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6994      1.00000
      2      -7.2950      1.00000
      3      -5.3029      1.00000
      4      -2.3827      1.00000
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      9       6.7227     -0.00000
     10       7.0862     -0.00000
     11       8.1837      0.00000
     12       8.9114      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6994      1.00000
      2      -7.2950      1.00000
      3      -5.3029      1.00000
      4      -2.3827      1.00000
      5       0.7799      1.00000
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      8       5.3616     -0.00000
      9       6.7227     -0.00000
     10       7.0862     -0.00000
     11       8.1837      0.00000
     12       8.9114      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6994      1.00000
      2      -7.2950      1.00000
      3      -5.3029      1.00000
      4      -2.3827      1.00000
      5       0.7799      1.00000
      6       3.6180     -0.00000
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      8       5.3616     -0.00000
      9       6.7227     -0.00000
     10       7.0862     -0.00000
     11       8.1837      0.00000
     12       8.9114      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0286      1.00000
      2      -5.6160      1.00000
      3      -3.6249      1.00000
      4      -0.7923      1.00000
      5       0.4925      1.00000
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      8       3.9517     -0.00000
      9       6.0746     -0.00000
     10       6.6624     -0.00000
     11       7.6076     -0.00000
     12       8.3188      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0286      1.00000
      2      -5.6160      1.00000
      3      -3.6249      1.00000
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      8       3.9517     -0.00000
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     10       6.6624     -0.00000
     11       7.6076     -0.00000
     12       8.3188      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0286      1.00000
      2      -5.6160      1.00000
      3      -3.6249      1.00000
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      8       3.9517     -0.00000
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     10       6.6624     -0.00000
     11       7.6076     -0.00000
     12       8.3188      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0286      1.00000
      2      -5.6160      1.00000
      3      -3.6249      1.00000
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      8       3.9517     -0.00000
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     10       6.6624     -0.00000
     11       7.6076     -0.00000
     12       8.3188      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0286      1.00000
      2      -5.6160      1.00000
      3      -3.6249      1.00000
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      5       0.4925      1.00000
      6       1.9295      1.00000
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      8       3.9517     -0.00000
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     10       6.6624     -0.00000
     11       7.6076     -0.00000
     12       8.3188      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0286      1.00000
      2      -5.6160      1.00000
      3      -3.6249      1.00000
      4      -0.7923      1.00000
      5       0.4925      1.00000
      6       1.9295      1.00000
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      8       3.9517     -0.00000
      9       6.0746     -0.00000
     10       6.6624     -0.00000
     11       7.6076     -0.00000
     12       8.3188      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9345      1.00000
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      3      -2.4330      1.00000
      4      -1.6693      1.00000
      5      -0.9213      1.00000
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     10       6.7195     -0.00000
     11       7.1570     -0.00000
     12       8.0758     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9345      1.00000
      2      -3.5226      1.00000
      3      -2.4330      1.00000
      4      -1.6693      1.00000
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     10       6.7195     -0.00000
     11       7.1570     -0.00000
     12       8.0758     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9345      1.00000
      2      -3.5226      1.00000
      3      -2.4330      1.00000
      4      -1.6693      1.00000
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      6       0.9857      1.00000
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      8       3.9593     -0.00000
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     10       6.7195     -0.00000
     11       7.1570     -0.00000
     12       8.0758     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9345      1.00000
      2      -3.5226      1.00000
      3      -2.4330      1.00000
      4      -1.6693      1.00000
      5      -0.9213      1.00000
      6       0.9857      1.00000
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      8       3.9593     -0.00000
      9       4.5260     -0.00000
     10       6.7195     -0.00000
     11       7.1570     -0.00000
     12       8.0758     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9345      1.00000
      2      -3.5226      1.00000
      3      -2.4330      1.00000
      4      -1.6693      1.00000
      5      -0.9213      1.00000
      6       0.9857      1.00000
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      8       3.9593     -0.00000
      9       4.5260     -0.00000
     10       6.7195     -0.00000
     11       7.1570     -0.00000
     12       8.0758     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9345      1.00000
      2      -3.5226      1.00000
      3      -2.4330      1.00000
      4      -1.6693      1.00000
      5      -0.9213      1.00000
      6       0.9857      1.00000
      7       1.7535      1.00000
      8       3.9593     -0.00000
      9       4.5260     -0.00000
     10       6.7195     -0.00000
     11       7.1570     -0.00000
     12       8.0758     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9080      1.00000
      2      -7.5046      1.00000
      3      -5.5132      1.00000
      4      -2.5919      1.00000
      5       0.5922      1.00000
      6       4.2903     -0.00000
      7       5.6998     -0.00000
      8       6.1564     -0.00000
      9       6.8387     -0.00000
     10       7.1836     -0.00000
     11       7.3203     -0.00000
     12       8.7107      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.9080      1.00000
      2      -7.5046      1.00000
      3      -5.5132      1.00000
      4      -2.5919      1.00000
      5       0.5922      1.00000
      6       4.2903     -0.00000
      7       5.6998     -0.00000
      8       6.1564     -0.00000
      9       6.8387     -0.00000
     10       7.1836     -0.00000
     11       7.3203     -0.00000
     12       8.7107      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9080      1.00000
      2      -7.5046      1.00000
      3      -5.5132      1.00000
      4      -2.5919      1.00000
      5       0.5922      1.00000
      6       4.2903     -0.00000
      7       5.6998     -0.00000
      8       6.1564     -0.00000
      9       6.8387     -0.00000
     10       7.1836     -0.00000
     11       7.3203     -0.00000
     12       8.7107      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4470      1.00000
      2      -6.0358      1.00000
      3      -4.0421      1.00000
      4      -1.1416      1.00000
      5       1.7920      1.00000
      6       2.7448      0.35064
      7       4.0312     -0.00000
      8       4.7814     -0.00000
      9       5.6824     -0.00000
     10       5.9798     -0.00000
     11       6.6598     -0.00000
     12       7.7867     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4470      1.00000
      2      -6.0358      1.00000
      3      -4.0421      1.00000
      4      -1.1416      1.00000
      5       1.7920      1.00000
      6       2.7448      0.35064
      7       4.0312     -0.00000
      8       4.7814     -0.00000
      9       5.6824     -0.00000
     10       5.9798     -0.00000
     11       6.6598     -0.00000
     12       7.7867     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4470      1.00000
      2      -6.0358      1.00000
      3      -4.0421      1.00000
      4      -1.1416      1.00000
      5       1.7920      1.00000
      6       2.7448      0.35064
      7       4.0312     -0.00000
      8       4.7814     -0.00000
      9       5.6824     -0.00000
     10       5.9798     -0.00000
     11       6.6598     -0.00000
     12       7.7867     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4470      1.00000
      2      -6.0358      1.00000
      3      -4.0421      1.00000
      4      -1.1416      1.00000
      5       1.7920      1.00000
      6       2.7448      0.35064
      7       4.0312     -0.00000
      8       4.7814     -0.00000
      9       5.6824     -0.00000
     10       5.9798     -0.00000
     11       6.6598     -0.00000
     12       7.7867     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4470      1.00000
      2      -6.0358      1.00000
      3      -4.0421      1.00000
      4      -1.1416      1.00000
      5       1.7920      1.00000
      6       2.7448      0.35064
      7       4.0312     -0.00000
      8       4.7814     -0.00000
      9       5.6824     -0.00000
     10       5.9798     -0.00000
     11       6.6598     -0.00000
     12       7.7867     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4470      1.00000
      2      -6.0358      1.00000
      3      -4.0421      1.00000
      4      -1.1416      1.00000
      5       1.7920      1.00000
      6       2.7448      0.35064
      7       4.0312     -0.00000
      8       4.7814     -0.00000
      9       5.6824     -0.00000
     10       5.9798     -0.00000
     11       6.6598     -0.00000
     12       7.7867     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5633      1.00000
      2      -4.1468      1.00000
      3      -2.1776      1.00000
      4      -0.6189      1.00000
      5       0.4154      1.00000
      6       1.3468      1.00000
      7       2.9292     -0.03283
      8       3.7644     -0.00000
      9       4.4554     -0.00000
     10       5.4391     -0.00000
     11       6.2202     -0.00000
     12       7.6462     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5633      1.00000
      2      -4.1468      1.00000
      3      -2.1776      1.00000
      4      -0.6189      1.00000
      5       0.4154      1.00000
      6       1.3468      1.00000
      7       2.9292     -0.03283
      8       3.7644     -0.00000
      9       4.4554     -0.00000
     10       5.4391     -0.00000
     11       6.2202     -0.00000
     12       7.6462     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5633      1.00000
      2      -4.1468      1.00000
      3      -2.1776      1.00000
      4      -0.6189      1.00000
      5       0.4154      1.00000
      6       1.3468      1.00000
      7       2.9292     -0.03283
      8       3.7644     -0.00000
      9       4.4554     -0.00000
     10       5.4391     -0.00000
     11       6.2202     -0.00000
     12       7.6462     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5633      1.00000
      2      -4.1468      1.00000
      3      -2.1776      1.00000
      4      -0.6189      1.00000
      5       0.4154      1.00000
      6       1.3468      1.00000
      7       2.9292     -0.03283
      8       3.7644     -0.00000
      9       4.4554     -0.00000
     10       5.4391     -0.00000
     11       6.2202     -0.00000
     12       7.6462     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5633      1.00000
      2      -4.1468      1.00000
      3      -2.1776      1.00000
      4      -0.6189      1.00000
      5       0.4154      1.00000
      6       1.3468      1.00000
      7       2.9292     -0.03283
      8       3.7644     -0.00000
      9       4.4554     -0.00000
     10       5.4391     -0.00000
     11       6.2202     -0.00000
     12       7.6462     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5633      1.00000
      2      -4.1468      1.00000
      3      -2.1776      1.00000
      4      -0.6189      1.00000
      5       0.4154      1.00000
      6       1.3468      1.00000
      7       2.9292     -0.03283
      8       3.7644     -0.00000
      9       4.4554     -0.00000
     10       5.4391     -0.00000
     11       6.2202     -0.00000
     12       7.6462     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2820      1.00000
      2      -3.2401      1.00000
      3      -1.8994      1.00000
      4      -1.8575      1.00000
      5      -0.2269      1.00000
      6       0.6595      1.00000
      7       2.9182     -0.02955
      8       3.1561     -0.00348
      9       4.2981     -0.00000
     10       5.6221     -0.00000
     11       5.9981     -0.00000
     12       6.4744     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2820      1.00000
      2      -3.2401      1.00000
      3      -1.8994      1.00000
      4      -1.8575      1.00000
      5      -0.2269      1.00000
      6       0.6595      1.00000
      7       2.9182     -0.02955
      8       3.1561     -0.00348
      9       4.2981     -0.00000
     10       5.6221     -0.00000
     11       5.9981     -0.00000
     12       6.4744     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2820      1.00000
      2      -3.2401      1.00000
      3      -1.8994      1.00000
      4      -1.8575      1.00000
      5      -0.2269      1.00000
      6       0.6595      1.00000
      7       2.9182     -0.02955
      8       3.1561     -0.00348
      9       4.2981     -0.00000
     10       5.6221     -0.00000
     11       5.9981     -0.00000
     12       6.4744     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7731      1.00000
      2      -4.3559      1.00000
      3      -2.3757      1.00000
      4       0.3572      1.00000
      5       1.5424      1.00000
      6       1.8355      1.00000
      7       2.9999     -0.02944
      8       3.2893     -0.00016
      9       4.0408     -0.00000
     10       4.7932     -0.00000
     11       5.6269     -0.00000
     12       7.3533     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7731      1.00000
      2      -4.3559      1.00000
      3      -2.3757      1.00000
      4       0.3572      1.00000
      5       1.5424      1.00000
      6       1.8355      1.00000
      7       2.9999     -0.02944
      8       3.2893     -0.00016
      9       4.0408     -0.00000
     10       4.7932     -0.00000
     11       5.6269     -0.00000
     12       7.3533     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7731      1.00000
      2      -4.3559      1.00000
      3      -2.3757      1.00000
      4       0.3572      1.00000
      5       1.5424      1.00000
      6       1.8355      1.00000
      7       2.9999     -0.02944
      8       3.2893     -0.00016
      9       4.0408     -0.00000
     10       4.7932     -0.00000
     11       5.6269     -0.00000
     12       7.3533     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6786      1.00000
      2      -2.2715      1.00000
      3      -1.1884      1.00000
      4      -0.4639      1.00000
      5       0.2982      1.00000
      6       1.2049      1.00000
      7       2.1259      1.00015
      8       2.2916      1.00603
      9       3.5586     -0.00000
     10       4.8112     -0.00000
     11       5.5138     -0.00000
     12       5.7802     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6786      1.00000
      2      -2.2715      1.00000
      3      -1.1884      1.00000
      4      -0.4639      1.00000
      5       0.2982      1.00000
      6       1.2049      1.00000
      7       2.1259      1.00015
      8       2.2916      1.00603
      9       3.5586     -0.00000
     10       4.8112     -0.00000
     11       5.5138     -0.00000
     12       5.7802     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6786      1.00000
      2      -2.2715      1.00000
      3      -1.1884      1.00000
      4      -0.4639      1.00000
      5       0.2982      1.00000
      6       1.2049      1.00000
      7       2.1259      1.00015
      8       2.2916      1.00603
      9       3.5586     -0.00000
     10       4.8112     -0.00000
     11       5.5138     -0.00000
     12       5.7802     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6786      1.00000
      2      -2.2715      1.00000
      3      -1.1884      1.00000
      4      -0.4639      1.00000
      5       0.2982      1.00000
      6       1.2049      1.00000
      7       2.1259      1.00015
      8       2.2916      1.00603
      9       3.5586     -0.00000
     10       4.8112     -0.00000
     11       5.5138     -0.00000
     12       5.7802     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6786      1.00000
      2      -2.2715      1.00000
      3      -1.1884      1.00000
      4      -0.4639      1.00000
      5       0.2982      1.00000
      6       1.2049      1.00000
      7       2.1259      1.00015
      8       2.2916      1.00603
      9       3.5586     -0.00000
     10       4.8112     -0.00000
     11       5.5138     -0.00000
     12       5.7802     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6786      1.00000
      2      -2.2715      1.00000
      3      -1.1884      1.00000
      4      -0.4639      1.00000
      5       0.2982      1.00000
      6       1.2049      1.00000
      7       2.1259      1.00015
      8       2.2916      1.00603
      9       3.5586     -0.00000
     10       4.8112     -0.00000
     11       5.5138     -0.00000
     12       5.7802     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4420      1.00000
      2      -1.3651      1.00000
      3      -1.3649      1.00000
      4      -0.0811      1.00000
      5      -0.0758      1.00000
      6      -0.0349      1.00000
      7       1.6589      1.00000
      8       1.6598      1.00000
      9       3.1423     -0.00445
     10       4.9390     -0.00000
     11       5.3304     -0.00000
     12       5.3344     -0.00000
 Fermi energy:         2.7078983150

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4061      1.00000
      2     -10.0147      1.00000
      3      -8.0360      1.00000
      4      -5.1468      1.00000
      5      -1.8828      1.00000
      6       2.1813      1.00061
      7       4.5316     -0.00000
      8       6.5319     -0.00000
      9       6.7332     -0.00000
     10      10.8409      0.00000
     11      10.8898      0.00000
     12      15.4838      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1981      1.00000
      2      -9.8058      1.00000
      3      -7.8259      1.00000
      4      -4.9325      1.00000
      5      -1.6734      1.00000
      6       2.3855      1.02226
      7       4.7087     -0.00000
      8       6.7045     -0.00000
      9       6.9018     -0.00000
     10      10.9785      0.00000
     11      11.0129      0.00000
     12      12.5839      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1981      1.00000
      2      -9.8058      1.00000
      3      -7.8259      1.00000
      4      -4.9325      1.00000
      5      -1.6734      1.00000
      6       2.3855      1.02226
      7       4.7087     -0.00000
      8       6.7045     -0.00000
      9       6.9018     -0.00000
     10      10.9785      0.00000
     11      11.0129      0.00000
     12      12.5839      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1981      1.00000
      2      -9.8058      1.00000
      3      -7.8259      1.00000
      4      -4.9325      1.00000
      5      -1.6734      1.00000
      6       2.3855      1.02226
      7       4.7087     -0.00000
      8       6.7045     -0.00000
      9       6.9018     -0.00000
     10      10.9785      0.00000
     11      11.0129      0.00000
     12      12.5839      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5740      1.00000
      2      -9.1790      1.00000
      3      -7.1957      1.00000
      4      -4.2912      1.00000
      5      -1.0477      1.00000
      6       2.9733     -0.03418
      7       5.2283     -0.00000
      8       7.1895     -0.00000
      9       7.3705     -0.00000
     10       9.0732      0.00000
     11      10.0659      0.00000
     12      11.4354      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5740      1.00000
      2      -9.1790      1.00000
      3      -7.1957      1.00000
      4      -4.2912      1.00000
      5      -1.0477      1.00000
      6       2.9733     -0.03418
      7       5.2283     -0.00000
      8       7.1895     -0.00000
      9       7.3705     -0.00000
     10       9.0732      0.00000
     11      10.0659      0.00000
     12      11.4354      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5740      1.00000
      2      -9.1790      1.00000
      3      -7.1957      1.00000
      4      -4.2912      1.00000
      5      -1.0477      1.00000
      6       2.9733     -0.03418
      7       5.2283     -0.00000
      8       7.1895     -0.00000
      9       7.3705     -0.00000
     10       9.0732      0.00000
     11      10.0659      0.00000
     12      11.4354      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5331      1.00000
      2      -8.1331      1.00000
      3      -6.1445      1.00000
      4      -3.2270      1.00000
      5      -0.0177      1.00000
      6       3.8139     -0.00000
      7       5.3690     -0.00000
      8       6.2467     -0.00000
      9       6.7407     -0.00000
     10       8.0990     -0.00000
     11       8.2416      0.00000
     12       8.6259      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5331      1.00000
      2      -8.1331      1.00000
      3      -6.1445      1.00000
      4      -3.2270      1.00000
      5      -0.0177      1.00000
      6       3.8139     -0.00000
      7       5.3690     -0.00000
      8       6.2467     -0.00000
      9       6.7407     -0.00000
     10       8.0990     -0.00000
     11       8.2416      0.00000
     12       8.6259      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5331      1.00000
      2      -8.1331      1.00000
      3      -6.1445      1.00000
      4      -3.2270      1.00000
      5      -0.0177      1.00000
      6       3.8139     -0.00000
      7       5.3690     -0.00000
      8       6.2467     -0.00000
      9       6.7407     -0.00000
     10       8.0990     -0.00000
     11       8.2416      0.00000
     12       8.6259      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0734      1.00000
      2      -6.6658      1.00000
      3      -4.6725      1.00000
      4      -1.7630      1.00000
      5       1.2094      1.00000
      6       2.1573      1.00034
      7       3.4607     -0.00000
      8       5.2390     -0.00000
      9       5.4486     -0.00000
     10       7.3878     -0.00000
     11       7.9190     -0.00000
     12       9.2719      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0734      1.00000
      2      -6.6658      1.00000
      3      -4.6725      1.00000
      4      -1.7630      1.00000
      5       1.2094      1.00000
      6       2.1573      1.00034
      7       3.4607     -0.00000
      8       5.2390     -0.00000
      9       5.4486     -0.00000
     10       7.3878     -0.00000
     11       7.9190     -0.00000
     12       9.2721      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0734      1.00000
      2      -6.6658      1.00000
      3      -4.6725      1.00000
      4      -1.7630      1.00000
      5       1.2094      1.00000
      6       2.1573      1.00034
      7       3.4607     -0.00000
      8       5.2390     -0.00000
      9       5.4486     -0.00000
     10       7.3878     -0.00000
     11       7.9190     -0.00000
     12       9.2724      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1914      1.00000
      2      -4.7769      1.00000
      3      -2.8005      1.00000
      4      -1.2343      1.00000
      5      -0.1842      1.00000
      6       0.7504      1.00000
      7       2.3818      1.02154
      8       3.3996     -0.00001
      9       5.1320     -0.00000
     10       6.9570     -0.00000
     11       7.9046     -0.00000
     12       8.9364      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1914      1.00000
      2      -4.7769      1.00000
      3      -2.8005      1.00000
      4      -1.2343      1.00000
      5      -0.1842      1.00000
      6       0.7504      1.00000
      7       2.3818      1.02154
      8       3.3996     -0.00001
      9       5.1320     -0.00000
     10       6.9570     -0.00000
     11       7.9046     -0.00000
     12       8.9361      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1914      1.00000
      2      -4.7769      1.00000
      3      -2.8005      1.00000
      4      -1.2343      1.00000
      5      -0.1842      1.00000
      6       0.7504      1.00000
      7       2.3818      1.02154
      8       3.3996     -0.00001
      9       5.1320     -0.00000
     10       6.9570     -0.00000
     11       7.9046     -0.00000
     12       8.9361      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9063      1.00000
      2      -3.8702      1.00000
      3      -2.5316      1.00000
      4      -2.4714      1.00000
      5      -0.8262      1.00000
      6       0.0384      1.00000
      7       2.4302      1.03212
      8       2.8101      0.12697
      9       5.2789     -0.00000
     10       5.7348     -0.00000
     11       8.5600      0.00000
     12       9.0780      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9063      1.00000
      2      -3.8702      1.00000
      3      -2.5316      1.00000
      4      -2.4714      1.00000
      5      -0.8262      1.00000
      6       0.0384      1.00000
      7       2.4302      1.03212
      8       2.8101      0.12697
      9       5.2789     -0.00000
     10       5.7348     -0.00000
     11       8.5600      0.00000
     12       9.0780      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9063      1.00000
      2      -3.8702      1.00000
      3      -2.5316      1.00000
      4      -2.4714      1.00000
      5      -0.8262      1.00000
      6       0.0384      1.00000
      7       2.4302      1.03212
      8       2.8101      0.12697
      9       5.2789     -0.00000
     10       5.7348     -0.00000
     11       8.5600      0.00000
     12       9.0780      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7820      1.00000
      2      -9.3880      1.00000
      3      -7.4058      1.00000
      4      -4.5047      1.00000
      5      -1.2558      1.00000
      6       2.7818      0.21317
      7       5.0581     -0.00000
      8       7.0418     -0.00000
      9       7.2265     -0.00000
     10      10.7053      0.00000
     11      10.7764      0.00000
     12      11.4154      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7820      1.00000
      2      -9.3880      1.00000
      3      -7.4058      1.00000
      4      -4.5047      1.00000
      5      -1.2558      1.00000
      6       2.7818      0.21317
      7       5.0581     -0.00000
      8       7.0418     -0.00000
      9       7.2265     -0.00000
     10      10.7053      0.00000
     11      10.7764      0.00000
     12      11.4150      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7820      1.00000
      2      -9.3880      1.00000
      3      -7.4058      1.00000
      4      -4.5047      1.00000
      5      -1.2558      1.00000
      6       2.7818      0.21317
      7       5.0581     -0.00000
      8       7.0418     -0.00000
      9       7.2265     -0.00000
     10      10.7053      0.00000
     11      10.7764      0.00000
     12      11.4180      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9496      1.00000
      2      -8.5516      1.00000
      3      -6.5651      1.00000
      4      -3.6517      1.00000
      5      -0.4263      1.00000
      6       3.5239     -0.00000
      7       5.7110     -0.00000
      8       7.1324     -0.00000
      9       7.7398     -0.00000
     10       8.1608     -0.00000
     11       8.5380      0.00000
     12       9.5347      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9496      1.00000
      2      -8.5516      1.00000
      3      -6.5651      1.00000
      4      -3.6517      1.00000
      5      -0.4263      1.00000
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      8       7.1324     -0.00000
      9       7.7398     -0.00000
     10       8.1608     -0.00000
     11       8.5380      0.00000
     12       9.5347      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9496      1.00000
      2      -8.5516      1.00000
      3      -6.5651      1.00000
      4      -3.6517      1.00000
      5      -0.4263      1.00000
      6       3.5239     -0.00000
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      8       7.1324     -0.00000
      9       7.7398     -0.00000
     10       8.1608     -0.00000
     11       8.5380      0.00000
     12       9.5347      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9496      1.00000
      2      -8.5516      1.00000
      3      -6.5651      1.00000
      4      -3.6517      1.00000
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      8       7.1324     -0.00000
      9       7.7398     -0.00000
     10       8.1608     -0.00000
     11       8.5380      0.00000
     12       9.5347      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9496      1.00000
      2      -8.5516      1.00000
      3      -6.5651      1.00000
      4      -3.6517      1.00000
      5      -0.4263      1.00000
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      8       7.1324     -0.00000
      9       7.7398     -0.00000
     10       8.1608     -0.00000
     11       8.5380      0.00000
     12       9.5347      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9496      1.00000
      2      -8.5516      1.00000
      3      -6.5651      1.00000
      4      -3.6517      1.00000
      5      -0.4263      1.00000
      6       3.5239     -0.00000
      7       5.7110     -0.00000
      8       7.1324     -0.00000
      9       7.7398     -0.00000
     10       8.1608     -0.00000
     11       8.5380      0.00000
     12       9.5347      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6994      1.00000
      2      -7.2950      1.00000
      3      -5.3029      1.00000
      4      -2.3827      1.00000
      5       0.7799      1.00000
      6       3.6180     -0.00000
      7       4.7591     -0.00000
      8       5.3616     -0.00000
      9       6.7227     -0.00000
     10       7.0862     -0.00000
     11       8.1837      0.00000
     12       8.9102      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6994      1.00000
      2      -7.2950      1.00000
      3      -5.3029      1.00000
      4      -2.3827      1.00000
      5       0.7799      1.00000
      6       3.6180     -0.00000
      7       4.7591     -0.00000
      8       5.3616     -0.00000
      9       6.7227     -0.00000
     10       7.0862     -0.00000
     11       8.1837      0.00000
     12       8.9102      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6994      1.00000
      2      -7.2950      1.00000
      3      -5.3029      1.00000
      4      -2.3827      1.00000
      5       0.7799      1.00000
      6       3.6180     -0.00000
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      8       5.3616     -0.00000
      9       6.7227     -0.00000
     10       7.0862     -0.00000
     11       8.1837      0.00000
     12       8.9102      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6994      1.00000
      2      -7.2950      1.00000
      3      -5.3029      1.00000
      4      -2.3827      1.00000
      5       0.7799      1.00000
      6       3.6180     -0.00000
      7       4.7591     -0.00000
      8       5.3616     -0.00000
      9       6.7227     -0.00000
     10       7.0862     -0.00000
     11       8.1837      0.00000
     12       8.9102      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6994      1.00000
      2      -7.2950      1.00000
      3      -5.3029      1.00000
      4      -2.3827      1.00000
      5       0.7799      1.00000
      6       3.6180     -0.00000
      7       4.7591     -0.00000
      8       5.3616     -0.00000
      9       6.7227     -0.00000
     10       7.0862     -0.00000
     11       8.1837      0.00000
     12       8.9102      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6994      1.00000
      2      -7.2950      1.00000
      3      -5.3029      1.00000
      4      -2.3827      1.00000
      5       0.7799      1.00000
      6       3.6180     -0.00000
      7       4.7591     -0.00000
      8       5.3616     -0.00000
      9       6.7227     -0.00000
     10       7.0862     -0.00000
     11       8.1837      0.00000
     12       8.9102      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0286      1.00000
      2      -5.6160      1.00000
      3      -3.6249      1.00000
      4      -0.7923      1.00000
      5       0.4925      1.00000
      6       1.9295      1.00000
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      8       3.9517     -0.00000
      9       6.0746     -0.00000
     10       6.6624     -0.00000
     11       7.6076     -0.00000
     12       8.3188      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0286      1.00000
      2      -5.6160      1.00000
      3      -3.6249      1.00000
      4      -0.7923      1.00000
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      6       1.9295      1.00000
      7       2.7147      0.47335
      8       3.9517     -0.00000
      9       6.0746     -0.00000
     10       6.6624     -0.00000
     11       7.6076     -0.00000
     12       8.3188      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0286      1.00000
      2      -5.6160      1.00000
      3      -3.6249      1.00000
      4      -0.7923      1.00000
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      6       1.9295      1.00000
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      8       3.9517     -0.00000
      9       6.0746     -0.00000
     10       6.6624     -0.00000
     11       7.6076     -0.00000
     12       8.3188      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0286      1.00000
      2      -5.6160      1.00000
      3      -3.6249      1.00000
      4      -0.7923      1.00000
      5       0.4925      1.00000
      6       1.9295      1.00000
      7       2.7147      0.47335
      8       3.9517     -0.00000
      9       6.0746     -0.00000
     10       6.6624     -0.00000
     11       7.6076     -0.00000
     12       8.3188      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0286      1.00000
      2      -5.6160      1.00000
      3      -3.6249      1.00000
      4      -0.7923      1.00000
      5       0.4925      1.00000
      6       1.9295      1.00000
      7       2.7147      0.47335
      8       3.9517     -0.00000
      9       6.0746     -0.00000
     10       6.6624     -0.00000
     11       7.6076     -0.00000
     12       8.3188      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0286      1.00000
      2      -5.6160      1.00000
      3      -3.6249      1.00000
      4      -0.7923      1.00000
      5       0.4925      1.00000
      6       1.9295      1.00000
      7       2.7147      0.47335
      8       3.9517     -0.00000
      9       6.0746     -0.00000
     10       6.6624     -0.00000
     11       7.6076     -0.00000
     12       8.3188      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9345      1.00000
      2      -3.5226      1.00000
      3      -2.4330      1.00000
      4      -1.6693      1.00000
      5      -0.9213      1.00000
      6       0.9857      1.00000
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      8       3.9593     -0.00000
      9       4.5260     -0.00000
     10       6.7195     -0.00000
     11       7.1570     -0.00000
     12       8.0758     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9345      1.00000
      2      -3.5226      1.00000
      3      -2.4330      1.00000
      4      -1.6693      1.00000
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      6       0.9857      1.00000
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      8       3.9593     -0.00000
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     10       6.7195     -0.00000
     11       7.1570     -0.00000
     12       8.0758     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9345      1.00000
      2      -3.5226      1.00000
      3      -2.4330      1.00000
      4      -1.6693      1.00000
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      8       3.9593     -0.00000
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     10       6.7195     -0.00000
     11       7.1570     -0.00000
     12       8.0758     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9345      1.00000
      2      -3.5226      1.00000
      3      -2.4330      1.00000
      4      -1.6693      1.00000
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      9       4.5260     -0.00000
     10       6.7195     -0.00000
     11       7.1570     -0.00000
     12       8.0758     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9345      1.00000
      2      -3.5226      1.00000
      3      -2.4330      1.00000
      4      -1.6693      1.00000
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      8       3.9593     -0.00000
      9       4.5260     -0.00000
     10       6.7195     -0.00000
     11       7.1570     -0.00000
     12       8.0758     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9345      1.00000
      2      -3.5226      1.00000
      3      -2.4330      1.00000
      4      -1.6693      1.00000
      5      -0.9213      1.00000
      6       0.9857      1.00000
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      8       3.9593     -0.00000
      9       4.5260     -0.00000
     10       6.7195     -0.00000
     11       7.1570     -0.00000
     12       8.0758     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9080      1.00000
      2      -7.5046      1.00000
      3      -5.5132      1.00000
      4      -2.5919      1.00000
      5       0.5922      1.00000
      6       4.2903     -0.00000
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      8       6.1564     -0.00000
      9       6.8387     -0.00000
     10       7.1836     -0.00000
     11       7.3203     -0.00000
     12       8.7107      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.9080      1.00000
      2      -7.5046      1.00000
      3      -5.5132      1.00000
      4      -2.5919      1.00000
      5       0.5922      1.00000
      6       4.2903     -0.00000
      7       5.6998     -0.00000
      8       6.1564     -0.00000
      9       6.8387     -0.00000
     10       7.1836     -0.00000
     11       7.3203     -0.00000
     12       8.7107      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9080      1.00000
      2      -7.5046      1.00000
      3      -5.5132      1.00000
      4      -2.5919      1.00000
      5       0.5922      1.00000
      6       4.2903     -0.00000
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      8       6.1564     -0.00000
      9       6.8387     -0.00000
     10       7.1836     -0.00000
     11       7.3203     -0.00000
     12       8.7107      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4470      1.00000
      2      -6.0358      1.00000
      3      -4.0421      1.00000
      4      -1.1416      1.00000
      5       1.7920      1.00000
      6       2.7448      0.35064
      7       4.0312     -0.00000
      8       4.7814     -0.00000
      9       5.6824     -0.00000
     10       5.9798     -0.00000
     11       6.6598     -0.00000
     12       7.7867     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4470      1.00000
      2      -6.0358      1.00000
      3      -4.0421      1.00000
      4      -1.1416      1.00000
      5       1.7920      1.00000
      6       2.7448      0.35064
      7       4.0312     -0.00000
      8       4.7814     -0.00000
      9       5.6824     -0.00000
     10       5.9798     -0.00000
     11       6.6598     -0.00000
     12       7.7867     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4470      1.00000
      2      -6.0358      1.00000
      3      -4.0421      1.00000
      4      -1.1416      1.00000
      5       1.7920      1.00000
      6       2.7448      0.35064
      7       4.0312     -0.00000
      8       4.7814     -0.00000
      9       5.6824     -0.00000
     10       5.9798     -0.00000
     11       6.6598     -0.00000
     12       7.7867     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4470      1.00000
      2      -6.0358      1.00000
      3      -4.0421      1.00000
      4      -1.1416      1.00000
      5       1.7920      1.00000
      6       2.7448      0.35064
      7       4.0312     -0.00000
      8       4.7814     -0.00000
      9       5.6824     -0.00000
     10       5.9798     -0.00000
     11       6.6598     -0.00000
     12       7.7867     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4470      1.00000
      2      -6.0358      1.00000
      3      -4.0421      1.00000
      4      -1.1416      1.00000
      5       1.7920      1.00000
      6       2.7448      0.35064
      7       4.0312     -0.00000
      8       4.7814     -0.00000
      9       5.6824     -0.00000
     10       5.9798     -0.00000
     11       6.6598     -0.00000
     12       7.7867     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4470      1.00000
      2      -6.0358      1.00000
      3      -4.0421      1.00000
      4      -1.1416      1.00000
      5       1.7920      1.00000
      6       2.7448      0.35064
      7       4.0312     -0.00000
      8       4.7814     -0.00000
      9       5.6824     -0.00000
     10       5.9798     -0.00000
     11       6.6598     -0.00000
     12       7.7867     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5633      1.00000
      2      -4.1468      1.00000
      3      -2.1776      1.00000
      4      -0.6189      1.00000
      5       0.4154      1.00000
      6       1.3468      1.00000
      7       2.9292     -0.03283
      8       3.7644     -0.00000
      9       4.4554     -0.00000
     10       5.4391     -0.00000
     11       6.2202     -0.00000
     12       7.6462     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5633      1.00000
      2      -4.1468      1.00000
      3      -2.1776      1.00000
      4      -0.6189      1.00000
      5       0.4154      1.00000
      6       1.3468      1.00000
      7       2.9292     -0.03283
      8       3.7644     -0.00000
      9       4.4554     -0.00000
     10       5.4391     -0.00000
     11       6.2202     -0.00000
     12       7.6462     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5633      1.00000
      2      -4.1468      1.00000
      3      -2.1776      1.00000
      4      -0.6189      1.00000
      5       0.4154      1.00000
      6       1.3468      1.00000
      7       2.9292     -0.03283
      8       3.7644     -0.00000
      9       4.4554     -0.00000
     10       5.4391     -0.00000
     11       6.2202     -0.00000
     12       7.6462     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5633      1.00000
      2      -4.1468      1.00000
      3      -2.1776      1.00000
      4      -0.6189      1.00000
      5       0.4154      1.00000
      6       1.3468      1.00000
      7       2.9292     -0.03283
      8       3.7644     -0.00000
      9       4.4554     -0.00000
     10       5.4391     -0.00000
     11       6.2202     -0.00000
     12       7.6462     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5633      1.00000
      2      -4.1468      1.00000
      3      -2.1776      1.00000
      4      -0.6189      1.00000
      5       0.4154      1.00000
      6       1.3468      1.00000
      7       2.9292     -0.03283
      8       3.7644     -0.00000
      9       4.4554     -0.00000
     10       5.4391     -0.00000
     11       6.2202     -0.00000
     12       7.6462     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5633      1.00000
      2      -4.1468      1.00000
      3      -2.1776      1.00000
      4      -0.6189      1.00000
      5       0.4154      1.00000
      6       1.3468      1.00000
      7       2.9292     -0.03283
      8       3.7644     -0.00000
      9       4.4554     -0.00000
     10       5.4391     -0.00000
     11       6.2202     -0.00000
     12       7.6462     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2820      1.00000
      2      -3.2401      1.00000
      3      -1.8994      1.00000
      4      -1.8575      1.00000
      5      -0.2269      1.00000
      6       0.6595      1.00000
      7       2.9182     -0.02955
      8       3.1561     -0.00348
      9       4.2981     -0.00000
     10       5.6221     -0.00000
     11       5.9981     -0.00000
     12       6.4744     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2820      1.00000
      2      -3.2401      1.00000
      3      -1.8994      1.00000
      4      -1.8575      1.00000
      5      -0.2269      1.00000
      6       0.6595      1.00000
      7       2.9182     -0.02955
      8       3.1561     -0.00348
      9       4.2981     -0.00000
     10       5.6221     -0.00000
     11       5.9981     -0.00000
     12       6.4744     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2820      1.00000
      2      -3.2401      1.00000
      3      -1.8994      1.00000
      4      -1.8575      1.00000
      5      -0.2269      1.00000
      6       0.6595      1.00000
      7       2.9182     -0.02955
      8       3.1561     -0.00348
      9       4.2981     -0.00000
     10       5.6221     -0.00000
     11       5.9981     -0.00000
     12       6.4744     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7731      1.00000
      2      -4.3559      1.00000
      3      -2.3757      1.00000
      4       0.3572      1.00000
      5       1.5424      1.00000
      6       1.8355      1.00000
      7       2.9999     -0.02944
      8       3.2893     -0.00016
      9       4.0408     -0.00000
     10       4.7932     -0.00000
     11       5.6269     -0.00000
     12       7.3533     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7731      1.00000
      2      -4.3559      1.00000
      3      -2.3757      1.00000
      4       0.3572      1.00000
      5       1.5424      1.00000
      6       1.8355      1.00000
      7       2.9999     -0.02944
      8       3.2893     -0.00016
      9       4.0408     -0.00000
     10       4.7932     -0.00000
     11       5.6269     -0.00000
     12       7.3533     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7731      1.00000
      2      -4.3559      1.00000
      3      -2.3757      1.00000
      4       0.3572      1.00000
      5       1.5424      1.00000
      6       1.8355      1.00000
      7       2.9999     -0.02944
      8       3.2893     -0.00016
      9       4.0408     -0.00000
     10       4.7932     -0.00000
     11       5.6269     -0.00000
     12       7.3533     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6786      1.00000
      2      -2.2715      1.00000
      3      -1.1884      1.00000
      4      -0.4639      1.00000
      5       0.2982      1.00000
      6       1.2049      1.00000
      7       2.1259      1.00015
      8       2.2916      1.00603
      9       3.5586     -0.00000
     10       4.8112     -0.00000
     11       5.5138     -0.00000
     12       5.7802     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6786      1.00000
      2      -2.2715      1.00000
      3      -1.1884      1.00000
      4      -0.4639      1.00000
      5       0.2982      1.00000
      6       1.2049      1.00000
      7       2.1259      1.00015
      8       2.2916      1.00603
      9       3.5586     -0.00000
     10       4.8112     -0.00000
     11       5.5138     -0.00000
     12       5.7802     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6786      1.00000
      2      -2.2715      1.00000
      3      -1.1884      1.00000
      4      -0.4639      1.00000
      5       0.2982      1.00000
      6       1.2049      1.00000
      7       2.1259      1.00015
      8       2.2916      1.00603
      9       3.5586     -0.00000
     10       4.8112     -0.00000
     11       5.5138     -0.00000
     12       5.7802     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6786      1.00000
      2      -2.2715      1.00000
      3      -1.1884      1.00000
      4      -0.4639      1.00000
      5       0.2982      1.00000
      6       1.2049      1.00000
      7       2.1259      1.00015
      8       2.2916      1.00603
      9       3.5586     -0.00000
     10       4.8112     -0.00000
     11       5.5138     -0.00000
     12       5.7802     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6786      1.00000
      2      -2.2715      1.00000
      3      -1.1884      1.00000
      4      -0.4639      1.00000
      5       0.2982      1.00000
      6       1.2049      1.00000
      7       2.1259      1.00015
      8       2.2916      1.00603
      9       3.5586     -0.00000
     10       4.8112     -0.00000
     11       5.5138     -0.00000
     12       5.7802     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6786      1.00000
      2      -2.2715      1.00000
      3      -1.1884      1.00000
      4      -0.4639      1.00000
      5       0.2982      1.00000
      6       1.2049      1.00000
      7       2.1259      1.00015
      8       2.2916      1.00603
      9       3.5586     -0.00000
     10       4.8112     -0.00000
     11       5.5138     -0.00000
     12       5.7802     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4420      1.00000
      2      -1.3651      1.00000
      3      -1.3649      1.00000
      4      -0.0811      1.00000
      5      -0.0758      1.00000
      6      -0.0349      1.00000
      7       1.6589      1.00000
      8       1.6598      1.00000
      9       3.1423     -0.00445
     10       4.9390     -0.00000
     11       5.3304     -0.00000
     12       5.3344     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.085  13.802   0.000  -0.002  -0.000   0.000  -0.007  -0.000
 13.802  23.557   0.000  -0.004  -0.000   0.000  -0.011  -0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.011  -0.000   5.471  -0.000  -0.000  15.782  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.085  13.802  -0.000  -0.002  -0.000  -0.000  -0.007  -0.000
 13.802  23.557  -0.000  -0.004  -0.000  -0.000  -0.011  -0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000  -0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.011  -0.000   5.471  -0.000  -0.000  15.782  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
116.117 -62.019   0.000  -0.192   0.000  -0.000  -0.006  -0.000
-62.019  33.126  -0.000   0.094  -0.000   0.000   0.005   0.000
  0.000  -0.000   2.111  -0.000  -0.000  -0.327   0.000   0.000
 -0.192   0.094  -0.000   1.664   0.000   0.000  -0.256   0.000
  0.000  -0.000  -0.000   0.000   2.111   0.000  -0.000  -0.327
 -0.000   0.000  -0.327   0.000   0.000   0.051  -0.000  -0.000
 -0.006   0.005   0.000  -0.256  -0.000  -0.000   0.039  -0.000
 -0.000   0.000   0.000   0.000  -0.327  -0.000  -0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0014: real time      0.0015
    FORHF :  cpu time    267.0501: real time    268.9514
    FORNL :  cpu time      0.3715: real time      0.3766
    FORCOR:  cpu time      1.8835: real time      1.8944
    OFIELD:  cpu time      0.0005: real time      0.0005

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.183E-06 -.112E-07 0.157E+03   0.463E-13 0.284E-13 -.156E+03   -.249E-06 -.816E-07 -.110E+01
   0.520E-06 -.331E-06 0.537E+02   -.150E-12 -.899E-13 -.535E+02   -.616E-06 0.151E-06 -.199E+00
   -.209E-06 0.421E-06 -.536E+02   0.147E-12 0.898E-13 0.534E+02   0.139E-06 -.653E-06 0.183E+00
   -.197E-06 0.723E-06 -.157E+03   -.425E-13 -.235E-13 0.156E+03   0.166E-06 -.763E-06 0.114E+01
 -----------------------------------------------------------------------------------------------
   0.148E-05 0.154E-05 -.100E-01   0.721E-15 0.484E-14 0.568E-13   -.560E-06 -.135E-05 0.246E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000      0.024795
      1.42873      0.82488      2.34376        -0.000001     -0.000001      0.006767
      2.85746      1.64976      4.61523         0.000001      0.000000     -0.020704
      0.00000      0.00000      6.95378         0.000001      0.000000     -0.010859
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000000      0.016651


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.94540932 eV

  energy  without entropy=      -10.94201710  energy(sigma->0) =      -10.94427858
 
 d Force = 0.1084832E-03[ 0.103E-03, 0.114E-03]  d Energy = 0.1201580E-03-0.117E-04
 d Force =-0.6607707E+00[-0.661E+00,-0.661E+00]  d Ewald  =-0.6607707E+00 0.677E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.8659: real time      1.8770


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.286E-04   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.8637
 eigenvalue spectrum of G is  3.8637  3.8637


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0054: real time      0.0545
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0489: real time      0.0491
    POTLOK:  cpu time      1.8670: real time      1.8786
    EDDIAG:  cpu time    324.7376: real time    327.4578
    CHARGE:  cpu time      0.2018: real time      0.2035
 writing wavefunctions
     LOOP+:  cpu time   3858.5360: real time   3890.4794


--------------------------------------- Iteration     36(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6465: real time      0.6522
    SETDIJ:  cpu time      1.2237: real time      1.2289
    TRIAL :  cpu time    323.6526: real time    326.3253
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2026: real time      0.2044
    --------------------------------------------
      LOOP:  cpu time    325.7358: real time    328.4217

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1127507E-02  (-0.5658650E-03)
 number of electron      12.0000000 magnetization      -0.0000007
 augmentation part       -0.0008505 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.78039577
  -Hartree energ DENC   =      -518.55193384
  -exchange      EXHF   =        26.56634779
  -V(xc)+E(xc)   XCENC  =       -66.86714480
  PAW double counting   =     81226.78247515   -81146.02032191
  entropy T*S    EENTRO =        -0.00354716
  eigenvalues    EBANDS =       -34.53998946
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94427428 eV

  energy without entropy =      -10.94072712  energy(sigma->0) =      -10.94309189
  exchange ACFDT corr.  =        -0.00463945  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6452: real time      0.6508
    SETDIJ:  cpu time      1.2324: real time      1.2380
    TRIAL :  cpu time    323.8622: real time    326.5465
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2029: real time      0.2050
    --------------------------------------------
      LOOP:  cpu time    325.9462: real time    328.6438

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4214977E-03  (-0.3873187E-03)
 number of electron      12.0000000 magnetization      -0.0000007
 augmentation part       -0.0008505 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.78039577
  -Hartree energ DENC   =      -518.32361182
  -exchange      EXHF   =        26.56439487
  -V(xc)+E(xc)   XCENC  =       -66.86779162
  PAW double counting   =     81222.24598635   -81141.48380744
  entropy T*S    EENTRO =        -0.00355539
  eigenvalues    EBANDS =       -34.76614789
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94469578 eV

  energy without entropy =      -10.94114039  energy(sigma->0) =      -10.94351065
  exchange ACFDT corr.  =        -0.00464371  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6444: real time      0.6500
    SETDIJ:  cpu time      1.2222: real time      1.2280
    TRIAL :  cpu time    323.3752: real time    326.0278
    CORREC:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.2032: real time      0.2049
    --------------------------------------------
      LOOP:  cpu time    325.4487: real time    328.1145

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2772070E-03  (-0.2106021E-03)
 number of electron      12.0000000 magnetization      -0.0000006
 augmentation part       -0.0008565 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.78039577
  -Hartree energ DENC   =      -518.15969610
  -exchange      EXHF   =        26.56269647
  -V(xc)+E(xc)   XCENC  =       -66.86835265
  PAW double counting   =     81217.60754107   -81136.84529129
  entropy T*S    EENTRO =        -0.00355707
  eigenvalues    EBANDS =       -34.92814402
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94497298 eV

  energy without entropy =      -10.94141591  energy(sigma->0) =      -10.94378729
  exchange ACFDT corr.  =        -0.00465130  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6438: real time      0.6494
    SETDIJ:  cpu time      1.2232: real time      1.2285
    TRIAL :  cpu time    324.0162: real time    326.6775
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2031: real time      0.2048
    --------------------------------------------
      LOOP:  cpu time    326.0899: real time    328.7638

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1440041E-03  (-0.9700138E-04)
 number of electron      12.0000000 magnetization      -0.0000006
 augmentation part       -0.0008645 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.78039577
  -Hartree energ DENC   =      -518.15935613
  -exchange      EXHF   =        26.56220893
  -V(xc)+E(xc)   XCENC  =       -66.86852390
  PAW double counting   =     81215.30383423   -81134.54165805
  entropy T*S    EENTRO =        -0.00355601
  eigenvalues    EBANDS =       -34.92789392
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94511699 eV

  energy without entropy =      -10.94156097  energy(sigma->0) =      -10.94393165
  exchange ACFDT corr.  =        -0.00465993  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6444: real time      0.6500
    SETDIJ:  cpu time      1.2261: real time      1.2314
    TRIAL :  cpu time    324.4362: real time    327.1028
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2025: real time      0.2042
    --------------------------------------------
      LOOP:  cpu time    326.5127: real time    329.1920

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6683632E-04  (-0.4714480E-04)
 number of electron      12.0000000 magnetization      -0.0000005
 augmentation part       -0.0008701 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.78039577
  -Hartree energ DENC   =      -518.23194916
  -exchange      EXHF   =        26.56251306
  -V(xc)+E(xc)   XCENC  =       -66.86843010
  PAW double counting   =     81215.72226416   -81134.96015415
  entropy T*S    EENTRO =        -0.00355669
  eigenvalues    EBANDS =       -34.85570055
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94518382 eV

  energy without entropy =      -10.94162713  energy(sigma->0) =      -10.94399826
  exchange ACFDT corr.  =        -0.00466693  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6446: real time      0.6504
    SETDIJ:  cpu time      1.2254: real time      1.2307
    TRIAL :  cpu time    324.5787: real time    327.2593
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2025: real time      0.2043
    --------------------------------------------
      LOOP:  cpu time    326.6549: real time    329.3484

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3070342E-04  (-0.2066008E-04)
 number of electron      12.0000000 magnetization      -0.0000004
 augmentation part       -0.0008723 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.78039577
  -Hartree energ DENC   =      -518.27744002
  -exchange      EXHF   =        26.56289517
  -V(xc)+E(xc)   XCENC  =       -66.86830177
  PAW double counting   =     81218.62479379   -81137.86275862
  entropy T*S    EENTRO =        -0.00355987
  eigenvalues    EBANDS =       -34.81067531
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94521453 eV

  energy without entropy =      -10.94165466  energy(sigma->0) =      -10.94402790
  exchange ACFDT corr.  =        -0.00467146  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6446: real time      0.6502
    SETDIJ:  cpu time      1.2299: real time      1.2355
    TRIAL :  cpu time    323.9807: real time    326.6724
    CORREC:  cpu time      0.0030: real time      0.0031
    CHARGE:  cpu time      0.2018: real time      0.2035
    --------------------------------------------
      LOOP:  cpu time    326.0609: real time    328.7656

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1418566E-04  (-0.1211261E-04)
 number of electron      12.0000000 magnetization      -0.0000004
 augmentation part       -0.0008718 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.78039577
  -Hartree energ DENC   =      -518.27567482
  -exchange      EXHF   =        26.56305014
  -V(xc)+E(xc)   XCENC  =       -66.86824379
  PAW double counting   =     81222.77545529   -81142.01343216
  entropy T*S    EENTRO =        -0.00356367
  eigenvalues    EBANDS =       -34.81265242
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94522871 eV

  energy without entropy =      -10.94166504  energy(sigma->0) =      -10.94404082
  exchange ACFDT corr.  =        -0.00467457  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6496
    SETDIJ:  cpu time      1.2302: real time      1.2355
    TRIAL :  cpu time    323.2738: real time    325.9517
    CORREC:  cpu time      0.0031: real time      0.0031
    EDDIAG:  cpu time    324.9510: real time    327.6757
    CHARGE:  cpu time      0.2022: real time      0.2040
    --------------------------------------------
      LOOP:  cpu time    650.3051: real time    655.7208

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8396615E-05  (-0.7389324E-05)
 number of electron      12.0000000 magnetization      -0.0000004
 augmentation part       -0.0008697 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       286.78039577
  -Hartree energ DENC   =      -518.25821881
  -exchange      EXHF   =        26.56300021
  -V(xc)+E(xc)   XCENC  =       -66.86824031
  PAW double counting   =     81227.76626120   -81147.00423095
  entropy T*S    EENTRO =        -0.00356659
  eigenvalues    EBANDS =       -34.83011493
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94523711 eV

  energy without entropy =      -10.94167052  energy(sigma->0) =      -10.94404825
  exchange ACFDT corr.  =        -0.00467766  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   1.0528


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4437       2 -70.3458       3 -70.3436       4 -70.4460
 
 
 
 E-fermi :   2.7090     XC(G=0):  -4.7709     alpha+bet : -8.1680

 Fermi energy:         2.7089807050

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4012      1.00000
      2     -10.0088      1.00000
      3      -8.0362      1.00000
      4      -5.1531      1.00000
      5      -1.8857      1.00000
      6       2.1700      1.00049
      7       4.5282     -0.00000
      8       6.5303     -0.00000
      9       6.7297     -0.00000
     10      10.8430      0.00000
     11      10.8843      0.00000
     12      15.4894      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1931      1.00000
      2      -9.7999      1.00000
      3      -7.8261      1.00000
      4      -4.9388      1.00000
      5      -1.6762      1.00000
      6       2.3745      1.02016
      7       4.7054     -0.00000
      8       6.7029     -0.00000
      9       6.8984     -0.00000
     10      10.9788      0.00000
     11      11.0099      0.00000
     12      12.5879      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1931      1.00000
      2      -9.7999      1.00000
      3      -7.8261      1.00000
      4      -4.9388      1.00000
      5      -1.6762      1.00000
      6       2.3745      1.02016
      7       4.7054     -0.00000
      8       6.7029     -0.00000
      9       6.8984     -0.00000
     10      10.9788      0.00000
     11      11.0099      0.00000
     12      12.5879      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1931      1.00000
      2      -9.7999      1.00000
      3      -7.8261      1.00000
      4      -4.9388      1.00000
      5      -1.6762      1.00000
      6       2.3745      1.02016
      7       4.7054     -0.00000
      8       6.7029     -0.00000
      9       6.8984     -0.00000
     10      10.9788      0.00000
     11      11.0099      0.00000
     12      12.5879      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5690      1.00000
      2      -9.1731      1.00000
      3      -7.1958      1.00000
      4      -4.2973      1.00000
      5      -1.0504      1.00000
      6       2.9632     -0.03504
      7       5.2252     -0.00000
      8       7.1884     -0.00000
      9       7.3678     -0.00000
     10       9.0774      0.00000
     11      10.0712      0.00000
     12      11.4338      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5690      1.00000
      2      -9.1731      1.00000
      3      -7.1958      1.00000
      4      -4.2973      1.00000
      5      -1.0504      1.00000
      6       2.9632     -0.03504
      7       5.2252     -0.00000
      8       7.1884     -0.00000
      9       7.3678     -0.00000
     10       9.0774      0.00000
     11      10.0712      0.00000
     12      11.4338      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5690      1.00000
      2      -9.1731      1.00000
      3      -7.1958      1.00000
      4      -4.2973      1.00000
      5      -1.0504      1.00000
      6       2.9632     -0.03504
      7       5.2252     -0.00000
      8       7.1884     -0.00000
      9       7.3678     -0.00000
     10       9.0774      0.00000
     11      10.0712      0.00000
     12      11.4338      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5280      1.00000
      2      -8.1271      1.00000
      3      -6.1445      1.00000
      4      -3.2330      1.00000
      5      -0.0200      1.00000
      6       3.8065     -0.00000
      7       5.3723     -0.00000
      8       6.2453     -0.00000
      9       6.7459     -0.00000
     10       8.0980     -0.00000
     11       8.2402      0.00000
     12       8.6241      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5280      1.00000
      2      -8.1271      1.00000
      3      -6.1445      1.00000
      4      -3.2330      1.00000
      5      -0.0200      1.00000
      6       3.8065     -0.00000
      7       5.3723     -0.00000
      8       6.2453     -0.00000
      9       6.7459     -0.00000
     10       8.0980     -0.00000
     11       8.2402      0.00000
     12       8.6241      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5280      1.00000
      2      -8.1271      1.00000
      3      -6.1445      1.00000
      4      -3.2330      1.00000
      5      -0.0200      1.00000
      6       3.8065     -0.00000
      7       5.3723     -0.00000
      8       6.2453     -0.00000
      9       6.7459     -0.00000
     10       8.0980     -0.00000
     11       8.2402      0.00000
     12       8.6241      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0681      1.00000
      2      -6.6596      1.00000
      3      -4.6723      1.00000
      4      -1.7688      1.00000
      5       1.2092      1.00000
      6       2.1617      1.00039
      7       3.4668     -0.00000
      8       5.2378     -0.00000
      9       5.4417     -0.00000
     10       7.3853     -0.00000
     11       7.9137     -0.00000
     12       9.2713      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0681      1.00000
      2      -6.6596      1.00000
      3      -4.6723      1.00000
      4      -1.7688      1.00000
      5       1.2092      1.00000
      6       2.1617      1.00039
      7       3.4668     -0.00000
      8       5.2378     -0.00000
      9       5.4417     -0.00000
     10       7.3853     -0.00000
     11       7.9137     -0.00000
     12       9.2732      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0681      1.00000
      2      -6.6596      1.00000
      3      -4.6723      1.00000
      4      -1.7688      1.00000
      5       1.2092      1.00000
      6       2.1617      1.00039
      7       3.4668     -0.00000
      8       5.2378     -0.00000
      9       5.4417     -0.00000
     10       7.3853     -0.00000
     11       7.9137     -0.00000
     12       9.2722      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1858      1.00000
      2      -4.7705      1.00000
      3      -2.8001      1.00000
      4      -1.2288      1.00000
      5      -0.1834      1.00000
      6       0.7511      1.00000
      7       2.3820      1.02157
      8       3.3974     -0.00001
      9       5.1265     -0.00000
     10       6.9489     -0.00000
     11       7.9022     -0.00000
     12       8.9355      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1858      1.00000
      2      -4.7705      1.00000
      3      -2.8001      1.00000
      4      -1.2288      1.00000
      5      -0.1834      1.00000
      6       0.7511      1.00000
      7       2.3820      1.02157
      8       3.3974     -0.00001
      9       5.1265     -0.00000
     10       6.9489     -0.00000
     11       7.9022     -0.00000
     12       8.9347      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1858      1.00000
      2      -4.7705      1.00000
      3      -2.8001      1.00000
      4      -1.2288      1.00000
      5      -0.1834      1.00000
      6       0.7511      1.00000
      7       2.3820      1.02157
      8       3.3974     -0.00001
      9       5.1265     -0.00000
     10       6.9489     -0.00000
     11       7.9022     -0.00000
     12       8.9346      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9002      1.00000
      2      -3.8646      1.00000
      3      -2.5251      1.00000
      4      -2.4648      1.00000
      5      -0.8254      1.00000
      6       0.0382      1.00000
      7       2.4257      1.03123
      8       2.8030      0.14245
      9       5.2778     -0.00000
     10       5.7314     -0.00000
     11       8.5516      0.00000
     12       9.0745      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9002      1.00000
      2      -3.8646      1.00000
      3      -2.5251      1.00000
      4      -2.4648      1.00000
      5      -0.8254      1.00000
      6       0.0382      1.00000
      7       2.4257      1.03123
      8       2.8030      0.14245
      9       5.2778     -0.00000
     10       5.7314     -0.00000
     11       8.5516      0.00000
     12       9.0746      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9002      1.00000
      2      -3.8646      1.00000
      3      -2.5251      1.00000
      4      -2.4648      1.00000
      5      -0.8254      1.00000
      6       0.0382      1.00000
      7       2.4257      1.03123
      8       2.8030      0.14245
      9       5.2778     -0.00000
     10       5.7314     -0.00000
     11       8.5516      0.00000
     12       9.0745      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7770      1.00000
      2      -9.3821      1.00000
      3      -7.4059      1.00000
      4      -4.5109      1.00000
      5      -1.2585      1.00000
      6       2.7713      0.24413
      7       5.0549     -0.00000
      8       7.0404     -0.00000
      9       7.2234     -0.00000
     10      10.7081      0.00000
     11      10.7822      0.00000
     12      11.4137      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7770      1.00000
      2      -9.3821      1.00000
      3      -7.4059      1.00000
      4      -4.5109      1.00000
      5      -1.2585      1.00000
      6       2.7713      0.24413
      7       5.0549     -0.00000
      8       7.0404     -0.00000
      9       7.2234     -0.00000
     10      10.7081      0.00000
     11      10.7822      0.00000
     12      11.4163      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7770      1.00000
      2      -9.3821      1.00000
      3      -7.4059      1.00000
      4      -4.5109      1.00000
      5      -1.2585      1.00000
      6       2.7713      0.24413
      7       5.0549     -0.00000
      8       7.0404     -0.00000
      9       7.2234     -0.00000
     10      10.7081      0.00000
     11      10.7822      0.00000
     12      11.4135      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9445      1.00000
      2      -8.5456      1.00000
      3      -6.5651      1.00000
      4      -3.6578      1.00000
      5      -0.4288      1.00000
      6       3.5147     -0.00000
      7       5.7083     -0.00000
      8       7.1366     -0.00000
      9       7.7387     -0.00000
     10       8.1587     -0.00000
     11       8.5440      0.00000
     12       9.5390      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9445      1.00000
      2      -8.5456      1.00000
      3      -6.5651      1.00000
      4      -3.6578      1.00000
      5      -0.4288      1.00000
      6       3.5147     -0.00000
      7       5.7083     -0.00000
      8       7.1366     -0.00000
      9       7.7387     -0.00000
     10       8.1587     -0.00000
     11       8.5440      0.00000
     12       9.5390      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9445      1.00000
      2      -8.5456      1.00000
      3      -6.5651      1.00000
      4      -3.6578      1.00000
      5      -0.4288      1.00000
      6       3.5147     -0.00000
      7       5.7083     -0.00000
      8       7.1366     -0.00000
      9       7.7387     -0.00000
     10       8.1587     -0.00000
     11       8.5440      0.00000
     12       9.5390      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9445      1.00000
      2      -8.5456      1.00000
      3      -6.5651      1.00000
      4      -3.6578      1.00000
      5      -0.4288      1.00000
      6       3.5147     -0.00000
      7       5.7083     -0.00000
      8       7.1366     -0.00000
      9       7.7387     -0.00000
     10       8.1587     -0.00000
     11       8.5440      0.00000
     12       9.5390      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9445      1.00000
      2      -8.5456      1.00000
      3      -6.5651      1.00000
      4      -3.6578      1.00000
      5      -0.4288      1.00000
      6       3.5147     -0.00000
      7       5.7083     -0.00000
      8       7.1366     -0.00000
      9       7.7387     -0.00000
     10       8.1587     -0.00000
     11       8.5440      0.00000
     12       9.5390      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9445      1.00000
      2      -8.5456      1.00000
      3      -6.5651      1.00000
      4      -3.6578      1.00000
      5      -0.4288      1.00000
      6       3.5147     -0.00000
      7       5.7083     -0.00000
      8       7.1366     -0.00000
      9       7.7387     -0.00000
     10       8.1587     -0.00000
     11       8.5440      0.00000
     12       9.5390      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6942      1.00000
      2      -7.2889      1.00000
      3      -5.3028      1.00000
      4      -2.3886      1.00000
      5       0.7778      1.00000
      6       3.6220     -0.00000
      7       4.7572     -0.00000
      8       5.3631     -0.00000
      9       6.7208     -0.00000
     10       7.0864     -0.00000
     11       8.1881      0.00000
     12       8.9070      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6942      1.00000
      2      -7.2889      1.00000
      3      -5.3028      1.00000
      4      -2.3886      1.00000
      5       0.7778      1.00000
      6       3.6221     -0.00000
      7       4.7572     -0.00000
      8       5.3631     -0.00000
      9       6.7208     -0.00000
     10       7.0864     -0.00000
     11       8.1881      0.00000
     12       8.9070      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6942      1.00000
      2      -7.2889      1.00000
      3      -5.3028      1.00000
      4      -2.3886      1.00000
      5       0.7778      1.00000
      6       3.6220     -0.00000
      7       4.7572     -0.00000
      8       5.3631     -0.00000
      9       6.7208     -0.00000
     10       7.0864     -0.00000
     11       8.1881      0.00000
     12       8.9070      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6942      1.00000
      2      -7.2889      1.00000
      3      -5.3028      1.00000
      4      -2.3886      1.00000
      5       0.7778      1.00000
      6       3.6220     -0.00000
      7       4.7572     -0.00000
      8       5.3631     -0.00000
      9       6.7208     -0.00000
     10       7.0864     -0.00000
     11       8.1881      0.00000
     12       8.9070      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6942      1.00000
      2      -7.2889      1.00000
      3      -5.3028      1.00000
      4      -2.3886      1.00000
      5       0.7778      1.00000
      6       3.6220     -0.00000
      7       4.7572     -0.00000
      8       5.3631     -0.00000
      9       6.7208     -0.00000
     10       7.0864     -0.00000
     11       8.1881      0.00000
     12       8.9070      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6942      1.00000
      2      -7.2889      1.00000
      3      -5.3028      1.00000
      4      -2.3886      1.00000
      5       0.7778      1.00000
      6       3.6221     -0.00000
      7       4.7572     -0.00000
      8       5.3631     -0.00000
      9       6.7208     -0.00000
     10       7.0864     -0.00000
     11       8.1881      0.00000
     12       8.9070      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0232      1.00000
      2      -5.6097      1.00000
      3      -3.6246      1.00000
      4      -0.7971      1.00000
      5       0.4979      1.00000
      6       1.9344      1.00000
      7       2.7143      0.47549
      8       3.9519     -0.00000
      9       6.0688     -0.00000
     10       6.6566     -0.00000
     11       7.6105     -0.00000
     12       8.3169      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0232      1.00000
      2      -5.6097      1.00000
      3      -3.6246      1.00000
      4      -0.7971      1.00000
      5       0.4979      1.00000
      6       1.9344      1.00000
      7       2.7143      0.47549
      8       3.9519     -0.00000
      9       6.0688     -0.00000
     10       6.6566     -0.00000
     11       7.6105     -0.00000
     12       8.3169      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0232      1.00000
      2      -5.6097      1.00000
      3      -3.6246      1.00000
      4      -0.7971      1.00000
      5       0.4979      1.00000
      6       1.9344      1.00000
      7       2.7143      0.47549
      8       3.9519     -0.00000
      9       6.0688     -0.00000
     10       6.6566     -0.00000
     11       7.6105     -0.00000
     12       8.3169      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0232      1.00000
      2      -5.6097      1.00000
      3      -3.6246      1.00000
      4      -0.7971      1.00000
      5       0.4979      1.00000
      6       1.9344      1.00000
      7       2.7143      0.47549
      8       3.9519     -0.00000
      9       6.0688     -0.00000
     10       6.6566     -0.00000
     11       7.6105     -0.00000
     12       8.3169      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0232      1.00000
      2      -5.6097      1.00000
      3      -3.6246      1.00000
      4      -0.7971      1.00000
      5       0.4979      1.00000
      6       1.9344      1.00000
      7       2.7143      0.47549
      8       3.9519     -0.00000
      9       6.0688     -0.00000
     10       6.6566     -0.00000
     11       7.6105     -0.00000
     12       8.3169      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0232      1.00000
      2      -5.6097      1.00000
      3      -3.6246      1.00000
      4      -0.7971      1.00000
      5       0.4979      1.00000
      6       1.9344      1.00000
      7       2.7143      0.47549
      8       3.9519     -0.00000
      9       6.0688     -0.00000
     10       6.6566     -0.00000
     11       7.6105     -0.00000
     12       8.3169      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9288      1.00000
      2      -3.5161      1.00000
      3      -2.4270      1.00000
      4      -1.6674      1.00000
      5      -0.9163      1.00000
      6       0.9852      1.00000
      7       1.7490      1.00000
      8       3.9538     -0.00000
      9       4.5239     -0.00000
     10       6.7186     -0.00000
     11       7.1590     -0.00000
     12       8.0727     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9288      1.00000
      2      -3.5161      1.00000
      3      -2.4270      1.00000
      4      -1.6674      1.00000
      5      -0.9163      1.00000
      6       0.9852      1.00000
      7       1.7490      1.00000
      8       3.9538     -0.00000
      9       4.5239     -0.00000
     10       6.7186     -0.00000
     11       7.1590     -0.00000
     12       8.0727     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9288      1.00000
      2      -3.5161      1.00000
      3      -2.4270      1.00000
      4      -1.6674      1.00000
      5      -0.9163      1.00000
      6       0.9852      1.00000
      7       1.7490      1.00000
      8       3.9538     -0.00000
      9       4.5239     -0.00000
     10       6.7186     -0.00000
     11       7.1590     -0.00000
     12       8.0727     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9288      1.00000
      2      -3.5161      1.00000
      3      -2.4270      1.00000
      4      -1.6674      1.00000
      5      -0.9163      1.00000
      6       0.9852      1.00000
      7       1.7490      1.00000
      8       3.9538     -0.00000
      9       4.5239     -0.00000
     10       6.7186     -0.00000
     11       7.1590     -0.00000
     12       8.0727     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9288      1.00000
      2      -3.5161      1.00000
      3      -2.4270      1.00000
      4      -1.6674      1.00000
      5      -0.9163      1.00000
      6       0.9852      1.00000
      7       1.7490      1.00000
      8       3.9538     -0.00000
      9       4.5239     -0.00000
     10       6.7186     -0.00000
     11       7.1590     -0.00000
     12       8.0727     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9288      1.00000
      2      -3.5161      1.00000
      3      -2.4270      1.00000
      4      -1.6674      1.00000
      5      -0.9163      1.00000
      6       0.9852      1.00000
      7       1.7490      1.00000
      8       3.9538     -0.00000
      9       4.5239     -0.00000
     10       6.7186     -0.00000
     11       7.1590     -0.00000
     12       8.0727     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9028      1.00000
      2      -7.4985      1.00000
      3      -5.5132      1.00000
      4      -2.5979      1.00000
      5       0.5900      1.00000
      6       4.2842     -0.00000
      7       5.7043     -0.00000
      8       6.1602     -0.00000
      9       6.8376     -0.00000
     10       7.1898     -0.00000
     11       7.3251     -0.00000
     12       8.7094      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.9028      1.00000
      2      -7.4985      1.00000
      3      -5.5132      1.00000
      4      -2.5979      1.00000
      5       0.5900      1.00000
      6       4.2842     -0.00000
      7       5.7043     -0.00000
      8       6.1602     -0.00000
      9       6.8376     -0.00000
     10       7.1898     -0.00000
     11       7.3251     -0.00000
     12       8.7094      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9028      1.00000
      2      -7.4985      1.00000
      3      -5.5132      1.00000
      4      -2.5979      1.00000
      5       0.5900      1.00000
      6       4.2842     -0.00000
      7       5.7043     -0.00000
      8       6.1602     -0.00000
      9       6.8376     -0.00000
     10       7.1898     -0.00000
     11       7.3251     -0.00000
     12       8.7094      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4416      1.00000
      2      -6.0296      1.00000
      3      -4.0419      1.00000
      4      -1.1472      1.00000
      5       1.7920      1.00000
      6       2.7493      0.32936
      7       4.0373     -0.00000
      8       4.7856     -0.00000
      9       5.6844     -0.00000
     10       5.9779     -0.00000
     11       6.6588     -0.00000
     12       7.7844     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4416      1.00000
      2      -6.0296      1.00000
      3      -4.0419      1.00000
      4      -1.1472      1.00000
      5       1.7920      1.00000
      6       2.7493      0.32936
      7       4.0373     -0.00000
      8       4.7856     -0.00000
      9       5.6844     -0.00000
     10       5.9779     -0.00000
     11       6.6588     -0.00000
     12       7.7844     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4416      1.00000
      2      -6.0296      1.00000
      3      -4.0419      1.00000
      4      -1.1472      1.00000
      5       1.7920      1.00000
      6       2.7493      0.32936
      7       4.0373     -0.00000
      8       4.7856     -0.00000
      9       5.6844     -0.00000
     10       5.9779     -0.00000
     11       6.6588     -0.00000
     12       7.7844     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4416      1.00000
      2      -6.0296      1.00000
      3      -4.0419      1.00000
      4      -1.1472      1.00000
      5       1.7920      1.00000
      6       2.7493      0.32936
      7       4.0373     -0.00000
      8       4.7856     -0.00000
      9       5.6844     -0.00000
     10       5.9779     -0.00000
     11       6.6588     -0.00000
     12       7.7844     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4416      1.00000
      2      -6.0296      1.00000
      3      -4.0419      1.00000
      4      -1.1472      1.00000
      5       1.7920      1.00000
      6       2.7493      0.32936
      7       4.0373     -0.00000
      8       4.7856     -0.00000
      9       5.6844     -0.00000
     10       5.9779     -0.00000
     11       6.6588     -0.00000
     12       7.7844     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4416      1.00000
      2      -6.0296      1.00000
      3      -4.0419      1.00000
      4      -1.1472      1.00000
      5       1.7920      1.00000
      6       2.7493      0.32936
      7       4.0373     -0.00000
      8       4.7856     -0.00000
      9       5.6844     -0.00000
     10       5.9779     -0.00000
     11       6.6588     -0.00000
     12       7.7844     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5578      1.00000
      2      -4.1403      1.00000
      3      -2.1770      1.00000
      4      -0.6134      1.00000
      5       0.4163      1.00000
      6       1.3478      1.00000
      7       2.9299     -0.03295
      8       3.7648     -0.00000
      9       4.4579     -0.00000
     10       5.4400     -0.00000
     11       6.2202     -0.00000
     12       7.6439     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5578      1.00000
      2      -4.1403      1.00000
      3      -2.1770      1.00000
      4      -0.6134      1.00000
      5       0.4163      1.00000
      6       1.3478      1.00000
      7       2.9299     -0.03295
      8       3.7648     -0.00000
      9       4.4579     -0.00000
     10       5.4400     -0.00000
     11       6.2202     -0.00000
     12       7.6439     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5578      1.00000
      2      -4.1403      1.00000
      3      -2.1770      1.00000
      4      -0.6134      1.00000
      5       0.4163      1.00000
      6       1.3478      1.00000
      7       2.9299     -0.03295
      8       3.7648     -0.00000
      9       4.4579     -0.00000
     10       5.4400     -0.00000
     11       6.2202     -0.00000
     12       7.6438     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5578      1.00000
      2      -4.1403      1.00000
      3      -2.1770      1.00000
      4      -0.6134      1.00000
      5       0.4163      1.00000
      6       1.3478      1.00000
      7       2.9299     -0.03295
      8       3.7648     -0.00000
      9       4.4579     -0.00000
     10       5.4400     -0.00000
     11       6.2202     -0.00000
     12       7.6438     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5578      1.00000
      2      -4.1403      1.00000
      3      -2.1770      1.00000
      4      -0.6134      1.00000
      5       0.4163      1.00000
      6       1.3478      1.00000
      7       2.9299     -0.03295
      8       3.7648     -0.00000
      9       4.4579     -0.00000
     10       5.4400     -0.00000
     11       6.2202     -0.00000
     12       7.6438     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5578      1.00000
      2      -4.1403      1.00000
      3      -2.1770      1.00000
      4      -0.6134      1.00000
      5       0.4163      1.00000
      6       1.3478      1.00000
      7       2.9299     -0.03295
      8       3.7648     -0.00000
      9       4.4579     -0.00000
     10       5.4400     -0.00000
     11       6.2202     -0.00000
     12       7.6438     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2758      1.00000
      2      -3.2346      1.00000
      3      -1.8928      1.00000
      4      -1.8509      1.00000
      5      -0.2260      1.00000
      6       0.6594      1.00000
      7       2.9147     -0.02800
      8       3.1524     -0.00362
      9       4.3004     -0.00000
     10       5.6261     -0.00000
     11       5.9974     -0.00000
     12       6.4722     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2758      1.00000
      2      -3.2346      1.00000
      3      -1.8928      1.00000
      4      -1.8509      1.00000
      5      -0.2260      1.00000
      6       0.6594      1.00000
      7       2.9147     -0.02800
      8       3.1524     -0.00362
      9       4.3004     -0.00000
     10       5.6261     -0.00000
     11       5.9974     -0.00000
     12       6.4722     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2758      1.00000
      2      -3.2346      1.00000
      3      -1.8928      1.00000
      4      -1.8509      1.00000
      5      -0.2260      1.00000
      6       0.6594      1.00000
      7       2.9147     -0.02800
      8       3.1524     -0.00362
      9       4.3004     -0.00000
     10       5.6261     -0.00000
     11       5.9974     -0.00000
     12       6.4722     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7675      1.00000
      2      -4.3495      1.00000
      3      -2.3753      1.00000
      4       0.3532      1.00000
      5       1.5479      1.00000
      6       1.8408      1.00000
      7       3.0059     -0.02834
      8       3.2949     -0.00014
      9       4.0398     -0.00000
     10       4.7939     -0.00000
     11       5.6265     -0.00000
     12       7.3464     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7675      1.00000
      2      -4.3495      1.00000
      3      -2.3753      1.00000
      4       0.3532      1.00000
      5       1.5479      1.00000
      6       1.8408      1.00000
      7       3.0059     -0.02834
      8       3.2949     -0.00014
      9       4.0398     -0.00000
     10       4.7939     -0.00000
     11       5.6265     -0.00000
     12       7.3464     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7675      1.00000
      2      -4.3495      1.00000
      3      -2.3753      1.00000
      4       0.3532      1.00000
      5       1.5479      1.00000
      6       1.8408      1.00000
      7       3.0059     -0.02834
      8       3.2949     -0.00014
      9       4.0398     -0.00000
     10       4.7939     -0.00000
     11       5.6265     -0.00000
     12       7.3464     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6728      1.00000
      2      -2.2649      1.00000
      3      -1.1824      1.00000
      4      -0.4618      1.00000
      5       0.3033      1.00000
      6       1.2102      1.00000
      7       2.1262      1.00015
      8       2.2948      1.00635
      9       3.5569     -0.00000
     10       4.8107     -0.00000
     11       5.5088     -0.00000
     12       5.7781     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6728      1.00000
      2      -2.2649      1.00000
      3      -1.1824      1.00000
      4      -0.4618      1.00000
      5       0.3033      1.00000
      6       1.2102      1.00000
      7       2.1262      1.00015
      8       2.2948      1.00635
      9       3.5569     -0.00000
     10       4.8107     -0.00000
     11       5.5088     -0.00000
     12       5.7781     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6728      1.00000
      2      -2.2649      1.00000
      3      -1.1824      1.00000
      4      -0.4618      1.00000
      5       0.3033      1.00000
      6       1.2102      1.00000
      7       2.1262      1.00015
      8       2.2948      1.00635
      9       3.5569     -0.00000
     10       4.8107     -0.00000
     11       5.5088     -0.00000
     12       5.7781     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6728      1.00000
      2      -2.2649      1.00000
      3      -1.1824      1.00000
      4      -0.4618      1.00000
      5       0.3033      1.00000
      6       1.2102      1.00000
      7       2.1262      1.00015
      8       2.2948      1.00635
      9       3.5569     -0.00000
     10       4.8107     -0.00000
     11       5.5088     -0.00000
     12       5.7781     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6728      1.00000
      2      -2.2649      1.00000
      3      -1.1824      1.00000
      4      -0.4618      1.00000
      5       0.3033      1.00000
      6       1.2102      1.00000
      7       2.1262      1.00015
      8       2.2948      1.00635
      9       3.5569     -0.00000
     10       4.8107     -0.00000
     11       5.5088     -0.00000
     12       5.7781     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6728      1.00000
      2      -2.2649      1.00000
      3      -1.1824      1.00000
      4      -0.4618      1.00000
      5       0.3033      1.00000
      6       1.2102      1.00000
      7       2.1262      1.00015
      8       2.2948      1.00635
      9       3.5569     -0.00000
     10       4.8107     -0.00000
     11       5.5088     -0.00000
     12       5.7781     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4357      1.00000
      2      -1.3595      1.00000
      3      -1.3593      1.00000
      4      -0.0741      1.00000
      5      -0.0691      1.00000
      6      -0.0285      1.00000
      7       1.6596      1.00000
      8       1.6609      1.00000
      9       3.1415     -0.00452
     10       4.9354     -0.00000
     11       5.3244     -0.00000
     12       5.3266     -0.00000
 Fermi energy:         2.7089807050

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4012      1.00000
      2     -10.0088      1.00000
      3      -8.0362      1.00000
      4      -5.1531      1.00000
      5      -1.8857      1.00000
      6       2.1700      1.00049
      7       4.5282     -0.00000
      8       6.5303     -0.00000
      9       6.7297     -0.00000
     10      10.8430      0.00000
     11      10.8843      0.00000
     12      15.4879      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1931      1.00000
      2      -9.7999      1.00000
      3      -7.8261      1.00000
      4      -4.9388      1.00000
      5      -1.6762      1.00000
      6       2.3745      1.02016
      7       4.7054     -0.00000
      8       6.7029     -0.00000
      9       6.8984     -0.00000
     10      10.9788      0.00000
     11      11.0099      0.00000
     12      12.5879      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1931      1.00000
      2      -9.7999      1.00000
      3      -7.8261      1.00000
      4      -4.9388      1.00000
      5      -1.6762      1.00000
      6       2.3745      1.02016
      7       4.7054     -0.00000
      8       6.7029     -0.00000
      9       6.8984     -0.00000
     10      10.9788      0.00000
     11      11.0099      0.00000
     12      12.5879      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1931      1.00000
      2      -9.7999      1.00000
      3      -7.8261      1.00000
      4      -4.9388      1.00000
      5      -1.6762      1.00000
      6       2.3745      1.02016
      7       4.7054     -0.00000
      8       6.7029     -0.00000
      9       6.8984     -0.00000
     10      10.9788      0.00000
     11      11.0099      0.00000
     12      12.5879      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5690      1.00000
      2      -9.1731      1.00000
      3      -7.1958      1.00000
      4      -4.2973      1.00000
      5      -1.0504      1.00000
      6       2.9632     -0.03504
      7       5.2252     -0.00000
      8       7.1884     -0.00000
      9       7.3678     -0.00000
     10       9.0774      0.00000
     11      10.0712      0.00000
     12      11.4338      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5690      1.00000
      2      -9.1731      1.00000
      3      -7.1958      1.00000
      4      -4.2973      1.00000
      5      -1.0504      1.00000
      6       2.9632     -0.03504
      7       5.2252     -0.00000
      8       7.1884     -0.00000
      9       7.3678     -0.00000
     10       9.0774      0.00000
     11      10.0712      0.00000
     12      11.4338      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5690      1.00000
      2      -9.1731      1.00000
      3      -7.1958      1.00000
      4      -4.2973      1.00000
      5      -1.0504      1.00000
      6       2.9632     -0.03504
      7       5.2252     -0.00000
      8       7.1884     -0.00000
      9       7.3678     -0.00000
     10       9.0774      0.00000
     11      10.0712      0.00000
     12      11.4338      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5280      1.00000
      2      -8.1271      1.00000
      3      -6.1445      1.00000
      4      -3.2330      1.00000
      5      -0.0200      1.00000
      6       3.8065     -0.00000
      7       5.3723     -0.00000
      8       6.2453     -0.00000
      9       6.7459     -0.00000
     10       8.0980     -0.00000
     11       8.2402      0.00000
     12       8.6241      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5280      1.00000
      2      -8.1271      1.00000
      3      -6.1445      1.00000
      4      -3.2330      1.00000
      5      -0.0200      1.00000
      6       3.8065     -0.00000
      7       5.3723     -0.00000
      8       6.2453     -0.00000
      9       6.7459     -0.00000
     10       8.0980     -0.00000
     11       8.2402      0.00000
     12       8.6241      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5280      1.00000
      2      -8.1271      1.00000
      3      -6.1445      1.00000
      4      -3.2330      1.00000
      5      -0.0200      1.00000
      6       3.8065     -0.00000
      7       5.3723     -0.00000
      8       6.2453     -0.00000
      9       6.7459     -0.00000
     10       8.0980     -0.00000
     11       8.2402      0.00000
     12       8.6241      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0681      1.00000
      2      -6.6596      1.00000
      3      -4.6723      1.00000
      4      -1.7688      1.00000
      5       1.2092      1.00000
      6       2.1617      1.00039
      7       3.4668     -0.00000
      8       5.2378     -0.00000
      9       5.4417     -0.00000
     10       7.3853     -0.00000
     11       7.9137     -0.00000
     12       9.2711      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0681      1.00000
      2      -6.6596      1.00000
      3      -4.6723      1.00000
      4      -1.7688      1.00000
      5       1.2092      1.00000
      6       2.1617      1.00039
      7       3.4668     -0.00000
      8       5.2378     -0.00000
      9       5.4417     -0.00000
     10       7.3853     -0.00000
     11       7.9137     -0.00000
     12       9.2713      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0681      1.00000
      2      -6.6596      1.00000
      3      -4.6723      1.00000
      4      -1.7688      1.00000
      5       1.2092      1.00000
      6       2.1617      1.00039
      7       3.4668     -0.00000
      8       5.2378     -0.00000
      9       5.4417     -0.00000
     10       7.3853     -0.00000
     11       7.9137     -0.00000
     12       9.2716      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1858      1.00000
      2      -4.7705      1.00000
      3      -2.8001      1.00000
      4      -1.2288      1.00000
      5      -0.1834      1.00000
      6       0.7511      1.00000
      7       2.3820      1.02157
      8       3.3974     -0.00001
      9       5.1265     -0.00000
     10       6.9489     -0.00000
     11       7.9022     -0.00000
     12       8.9347      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1858      1.00000
      2      -4.7705      1.00000
      3      -2.8001      1.00000
      4      -1.2288      1.00000
      5      -0.1834      1.00000
      6       0.7511      1.00000
      7       2.3820      1.02157
      8       3.3974     -0.00001
      9       5.1265     -0.00000
     10       6.9489     -0.00000
     11       7.9022     -0.00000
     12       8.9345      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1858      1.00000
      2      -4.7705      1.00000
      3      -2.8001      1.00000
      4      -1.2288      1.00000
      5      -0.1834      1.00000
      6       0.7511      1.00000
      7       2.3820      1.02157
      8       3.3974     -0.00001
      9       5.1265     -0.00000
     10       6.9489     -0.00000
     11       7.9022     -0.00000
     12       8.9346      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9002      1.00000
      2      -3.8646      1.00000
      3      -2.5251      1.00000
      4      -2.4648      1.00000
      5      -0.8254      1.00000
      6       0.0382      1.00000
      7       2.4257      1.03123
      8       2.8030      0.14245
      9       5.2778     -0.00000
     10       5.7314     -0.00000
     11       8.5516      0.00000
     12       9.0745      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9002      1.00000
      2      -3.8646      1.00000
      3      -2.5251      1.00000
      4      -2.4648      1.00000
      5      -0.8254      1.00000
      6       0.0382      1.00000
      7       2.4257      1.03123
      8       2.8030      0.14245
      9       5.2778     -0.00000
     10       5.7314     -0.00000
     11       8.5516      0.00000
     12       9.0745      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9002      1.00000
      2      -3.8646      1.00000
      3      -2.5251      1.00000
      4      -2.4648      1.00000
      5      -0.8254      1.00000
      6       0.0382      1.00000
      7       2.4257      1.03123
      8       2.8030      0.14245
      9       5.2778     -0.00000
     10       5.7314     -0.00000
     11       8.5516      0.00000
     12       9.0745      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7770      1.00000
      2      -9.3821      1.00000
      3      -7.4059      1.00000
      4      -4.5109      1.00000
      5      -1.2585      1.00000
      6       2.7713      0.24413
      7       5.0549     -0.00000
      8       7.0404     -0.00000
      9       7.2234     -0.00000
     10      10.7081      0.00000
     11      10.7822      0.00000
     12      11.4145      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7770      1.00000
      2      -9.3821      1.00000
      3      -7.4059      1.00000
      4      -4.5109      1.00000
      5      -1.2585      1.00000
      6       2.7713      0.24413
      7       5.0549     -0.00000
      8       7.0404     -0.00000
      9       7.2234     -0.00000
     10      10.7081      0.00000
     11      10.7822      0.00000
     12      11.4141      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7770      1.00000
      2      -9.3821      1.00000
      3      -7.4059      1.00000
      4      -4.5109      1.00000
      5      -1.2585      1.00000
      6       2.7713      0.24413
      7       5.0549     -0.00000
      8       7.0404     -0.00000
      9       7.2234     -0.00000
     10      10.7081      0.00000
     11      10.7822      0.00000
     12      11.4170      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9445      1.00000
      2      -8.5456      1.00000
      3      -6.5651      1.00000
      4      -3.6578      1.00000
      5      -0.4288      1.00000
      6       3.5147     -0.00000
      7       5.7083     -0.00000
      8       7.1366     -0.00000
      9       7.7387     -0.00000
     10       8.1587     -0.00000
     11       8.5440      0.00000
     12       9.5390      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9445      1.00000
      2      -8.5456      1.00000
      3      -6.5651      1.00000
      4      -3.6578      1.00000
      5      -0.4288      1.00000
      6       3.5147     -0.00000
      7       5.7083     -0.00000
      8       7.1366     -0.00000
      9       7.7387     -0.00000
     10       8.1587     -0.00000
     11       8.5440      0.00000
     12       9.5390      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9445      1.00000
      2      -8.5456      1.00000
      3      -6.5651      1.00000
      4      -3.6578      1.00000
      5      -0.4288      1.00000
      6       3.5147     -0.00000
      7       5.7083     -0.00000
      8       7.1366     -0.00000
      9       7.7387     -0.00000
     10       8.1587     -0.00000
     11       8.5440      0.00000
     12       9.5390      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9445      1.00000
      2      -8.5456      1.00000
      3      -6.5651      1.00000
      4      -3.6578      1.00000
      5      -0.4288      1.00000
      6       3.5147     -0.00000
      7       5.7083     -0.00000
      8       7.1366     -0.00000
      9       7.7387     -0.00000
     10       8.1587     -0.00000
     11       8.5440      0.00000
     12       9.5390      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9445      1.00000
      2      -8.5456      1.00000
      3      -6.5651      1.00000
      4      -3.6578      1.00000
      5      -0.4288      1.00000
      6       3.5147     -0.00000
      7       5.7083     -0.00000
      8       7.1366     -0.00000
      9       7.7387     -0.00000
     10       8.1587     -0.00000
     11       8.5440      0.00000
     12       9.5390      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9445      1.00000
      2      -8.5456      1.00000
      3      -6.5651      1.00000
      4      -3.6578      1.00000
      5      -0.4288      1.00000
      6       3.5147     -0.00000
      7       5.7083     -0.00000
      8       7.1366     -0.00000
      9       7.7387     -0.00000
     10       8.1587     -0.00000
     11       8.5440      0.00000
     12       9.5390      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6942      1.00000
      2      -7.2889      1.00000
      3      -5.3028      1.00000
      4      -2.3886      1.00000
      5       0.7778      1.00000
      6       3.6220     -0.00000
      7       4.7572     -0.00000
      8       5.3631     -0.00000
      9       6.7208     -0.00000
     10       7.0864     -0.00000
     11       8.1881      0.00000
     12       8.9059      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6942      1.00000
      2      -7.2889      1.00000
      3      -5.3028      1.00000
      4      -2.3886      1.00000
      5       0.7778      1.00000
      6       3.6220     -0.00000
      7       4.7572     -0.00000
      8       5.3631     -0.00000
      9       6.7208     -0.00000
     10       7.0864     -0.00000
     11       8.1881      0.00000
     12       8.9059      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6942      1.00000
      2      -7.2889      1.00000
      3      -5.3028      1.00000
      4      -2.3886      1.00000
      5       0.7778      1.00000
      6       3.6220     -0.00000
      7       4.7572     -0.00000
      8       5.3631     -0.00000
      9       6.7208     -0.00000
     10       7.0864     -0.00000
     11       8.1881      0.00000
     12       8.9059      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6942      1.00000
      2      -7.2889      1.00000
      3      -5.3028      1.00000
      4      -2.3886      1.00000
      5       0.7778      1.00000
      6       3.6220     -0.00000
      7       4.7572     -0.00000
      8       5.3631     -0.00000
      9       6.7208     -0.00000
     10       7.0864     -0.00000
     11       8.1881      0.00000
     12       8.9059      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6942      1.00000
      2      -7.2889      1.00000
      3      -5.3028      1.00000
      4      -2.3886      1.00000
      5       0.7778      1.00000
      6       3.6220     -0.00000
      7       4.7572     -0.00000
      8       5.3631     -0.00000
      9       6.7208     -0.00000
     10       7.0864     -0.00000
     11       8.1881      0.00000
     12       8.9059      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6942      1.00000
      2      -7.2889      1.00000
      3      -5.3028      1.00000
      4      -2.3886      1.00000
      5       0.7778      1.00000
      6       3.6220     -0.00000
      7       4.7572     -0.00000
      8       5.3631     -0.00000
      9       6.7208     -0.00000
     10       7.0864     -0.00000
     11       8.1881      0.00000
     12       8.9059      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0232      1.00000
      2      -5.6097      1.00000
      3      -3.6246      1.00000
      4      -0.7971      1.00000
      5       0.4979      1.00000
      6       1.9344      1.00000
      7       2.7143      0.47550
      8       3.9519     -0.00000
      9       6.0688     -0.00000
     10       6.6566     -0.00000
     11       7.6105     -0.00000
     12       8.3168      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0232      1.00000
      2      -5.6097      1.00000
      3      -3.6246      1.00000
      4      -0.7971      1.00000
      5       0.4979      1.00000
      6       1.9344      1.00000
      7       2.7142      0.47550
      8       3.9519     -0.00000
      9       6.0688     -0.00000
     10       6.6566     -0.00000
     11       7.6105     -0.00000
     12       8.3168      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0232      1.00000
      2      -5.6097      1.00000
      3      -3.6246      1.00000
      4      -0.7971      1.00000
      5       0.4979      1.00000
      6       1.9344      1.00000
      7       2.7143      0.47550
      8       3.9519     -0.00000
      9       6.0688     -0.00000
     10       6.6566     -0.00000
     11       7.6105     -0.00000
     12       8.3168      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0232      1.00000
      2      -5.6097      1.00000
      3      -3.6246      1.00000
      4      -0.7971      1.00000
      5       0.4979      1.00000
      6       1.9344      1.00000
      7       2.7143      0.47550
      8       3.9519     -0.00000
      9       6.0688     -0.00000
     10       6.6566     -0.00000
     11       7.6105     -0.00000
     12       8.3168      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0232      1.00000
      2      -5.6097      1.00000
      3      -3.6246      1.00000
      4      -0.7971      1.00000
      5       0.4979      1.00000
      6       1.9344      1.00000
      7       2.7143      0.47550
      8       3.9519     -0.00000
      9       6.0688     -0.00000
     10       6.6566     -0.00000
     11       7.6105     -0.00000
     12       8.3168      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0232      1.00000
      2      -5.6097      1.00000
      3      -3.6246      1.00000
      4      -0.7971      1.00000
      5       0.4979      1.00000
      6       1.9344      1.00000
      7       2.7142      0.47550
      8       3.9519     -0.00000
      9       6.0688     -0.00000
     10       6.6566     -0.00000
     11       7.6105     -0.00000
     12       8.3168      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9288      1.00000
      2      -3.5161      1.00000
      3      -2.4270      1.00000
      4      -1.6674      1.00000
      5      -0.9163      1.00000
      6       0.9852      1.00000
      7       1.7490      1.00000
      8       3.9538     -0.00000
      9       4.5239     -0.00000
     10       6.7186     -0.00000
     11       7.1590     -0.00000
     12       8.0727     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9288      1.00000
      2      -3.5161      1.00000
      3      -2.4270      1.00000
      4      -1.6674      1.00000
      5      -0.9163      1.00000
      6       0.9852      1.00000
      7       1.7490      1.00000
      8       3.9538     -0.00000
      9       4.5239     -0.00000
     10       6.7186     -0.00000
     11       7.1590     -0.00000
     12       8.0727     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9288      1.00000
      2      -3.5161      1.00000
      3      -2.4270      1.00000
      4      -1.6674      1.00000
      5      -0.9163      1.00000
      6       0.9852      1.00000
      7       1.7490      1.00000
      8       3.9538     -0.00000
      9       4.5239     -0.00000
     10       6.7186     -0.00000
     11       7.1590     -0.00000
     12       8.0727     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9288      1.00000
      2      -3.5161      1.00000
      3      -2.4270      1.00000
      4      -1.6674      1.00000
      5      -0.9163      1.00000
      6       0.9852      1.00000
      7       1.7490      1.00000
      8       3.9538     -0.00000
      9       4.5239     -0.00000
     10       6.7186     -0.00000
     11       7.1590     -0.00000
     12       8.0727     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9288      1.00000
      2      -3.5161      1.00000
      3      -2.4270      1.00000
      4      -1.6674      1.00000
      5      -0.9163      1.00000
      6       0.9852      1.00000
      7       1.7490      1.00000
      8       3.9538     -0.00000
      9       4.5239     -0.00000
     10       6.7186     -0.00000
     11       7.1590     -0.00000
     12       8.0727     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9288      1.00000
      2      -3.5161      1.00000
      3      -2.4270      1.00000
      4      -1.6674      1.00000
      5      -0.9163      1.00000
      6       0.9852      1.00000
      7       1.7490      1.00000
      8       3.9538     -0.00000
      9       4.5239     -0.00000
     10       6.7186     -0.00000
     11       7.1590     -0.00000
     12       8.0727     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9028      1.00000
      2      -7.4985      1.00000
      3      -5.5132      1.00000
      4      -2.5979      1.00000
      5       0.5900      1.00000
      6       4.2842     -0.00000
      7       5.7043     -0.00000
      8       6.1602     -0.00000
      9       6.8376     -0.00000
     10       7.1898     -0.00000
     11       7.3251     -0.00000
     12       8.7094      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.9028      1.00000
      2      -7.4985      1.00000
      3      -5.5132      1.00000
      4      -2.5979      1.00000
      5       0.5900      1.00000
      6       4.2842     -0.00000
      7       5.7043     -0.00000
      8       6.1602     -0.00000
      9       6.8376     -0.00000
     10       7.1898     -0.00000
     11       7.3251     -0.00000
     12       8.7094      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9028      1.00000
      2      -7.4985      1.00000
      3      -5.5132      1.00000
      4      -2.5979      1.00000
      5       0.5900      1.00000
      6       4.2842     -0.00000
      7       5.7043     -0.00000
      8       6.1602     -0.00000
      9       6.8376     -0.00000
     10       7.1898     -0.00000
     11       7.3251     -0.00000
     12       8.7094      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4416      1.00000
      2      -6.0296      1.00000
      3      -4.0419      1.00000
      4      -1.1472      1.00000
      5       1.7920      1.00000
      6       2.7493      0.32936
      7       4.0373     -0.00000
      8       4.7856     -0.00000
      9       5.6844     -0.00000
     10       5.9779     -0.00000
     11       6.6588     -0.00000
     12       7.7844     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4416      1.00000
      2      -6.0296      1.00000
      3      -4.0419      1.00000
      4      -1.1472      1.00000
      5       1.7920      1.00000
      6       2.7493      0.32936
      7       4.0373     -0.00000
      8       4.7856     -0.00000
      9       5.6844     -0.00000
     10       5.9779     -0.00000
     11       6.6588     -0.00000
     12       7.7844     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4416      1.00000
      2      -6.0296      1.00000
      3      -4.0419      1.00000
      4      -1.1472      1.00000
      5       1.7920      1.00000
      6       2.7493      0.32936
      7       4.0373     -0.00000
      8       4.7856     -0.00000
      9       5.6844     -0.00000
     10       5.9779     -0.00000
     11       6.6588     -0.00000
     12       7.7844     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4416      1.00000
      2      -6.0296      1.00000
      3      -4.0419      1.00000
      4      -1.1472      1.00000
      5       1.7920      1.00000
      6       2.7493      0.32936
      7       4.0373     -0.00000
      8       4.7856     -0.00000
      9       5.6844     -0.00000
     10       5.9779     -0.00000
     11       6.6588     -0.00000
     12       7.7844     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4416      1.00000
      2      -6.0296      1.00000
      3      -4.0419      1.00000
      4      -1.1472      1.00000
      5       1.7920      1.00000
      6       2.7493      0.32936
      7       4.0373     -0.00000
      8       4.7856     -0.00000
      9       5.6844     -0.00000
     10       5.9779     -0.00000
     11       6.6588     -0.00000
     12       7.7844     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4416      1.00000
      2      -6.0296      1.00000
      3      -4.0419      1.00000
      4      -1.1472      1.00000
      5       1.7920      1.00000
      6       2.7493      0.32936
      7       4.0373     -0.00000
      8       4.7856     -0.00000
      9       5.6844     -0.00000
     10       5.9779     -0.00000
     11       6.6588     -0.00000
     12       7.7844     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5578      1.00000
      2      -4.1403      1.00000
      3      -2.1770      1.00000
      4      -0.6134      1.00000
      5       0.4163      1.00000
      6       1.3478      1.00000
      7       2.9299     -0.03295
      8       3.7648     -0.00000
      9       4.4579     -0.00000
     10       5.4400     -0.00000
     11       6.2202     -0.00000
     12       7.6439     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5578      1.00000
      2      -4.1403      1.00000
      3      -2.1770      1.00000
      4      -0.6134      1.00000
      5       0.4163      1.00000
      6       1.3478      1.00000
      7       2.9299     -0.03295
      8       3.7648     -0.00000
      9       4.4579     -0.00000
     10       5.4400     -0.00000
     11       6.2202     -0.00000
     12       7.6439     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5578      1.00000
      2      -4.1403      1.00000
      3      -2.1770      1.00000
      4      -0.6134      1.00000
      5       0.4163      1.00000
      6       1.3478      1.00000
      7       2.9299     -0.03295
      8       3.7648     -0.00000
      9       4.4579     -0.00000
     10       5.4400     -0.00000
     11       6.2202     -0.00000
     12       7.6440     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5578      1.00000
      2      -4.1403      1.00000
      3      -2.1770      1.00000
      4      -0.6134      1.00000
      5       0.4163      1.00000
      6       1.3478      1.00000
      7       2.9299     -0.03295
      8       3.7648     -0.00000
      9       4.4579     -0.00000
     10       5.4400     -0.00000
     11       6.2202     -0.00000
     12       7.6440     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5578      1.00000
      2      -4.1403      1.00000
      3      -2.1770      1.00000
      4      -0.6134      1.00000
      5       0.4163      1.00000
      6       1.3478      1.00000
      7       2.9299     -0.03295
      8       3.7648     -0.00000
      9       4.4579     -0.00000
     10       5.4400     -0.00000
     11       6.2202     -0.00000
     12       7.6440     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5578      1.00000
      2      -4.1403      1.00000
      3      -2.1770      1.00000
      4      -0.6134      1.00000
      5       0.4163      1.00000
      6       1.3478      1.00000
      7       2.9299     -0.03295
      8       3.7648     -0.00000
      9       4.4579     -0.00000
     10       5.4400     -0.00000
     11       6.2202     -0.00000
     12       7.6439     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2758      1.00000
      2      -3.2346      1.00000
      3      -1.8928      1.00000
      4      -1.8509      1.00000
      5      -0.2260      1.00000
      6       0.6594      1.00000
      7       2.9147     -0.02800
      8       3.1524     -0.00362
      9       4.3004     -0.00000
     10       5.6261     -0.00000
     11       5.9974     -0.00000
     12       6.4722     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2758      1.00000
      2      -3.2346      1.00000
      3      -1.8928      1.00000
      4      -1.8509      1.00000
      5      -0.2260      1.00000
      6       0.6594      1.00000
      7       2.9147     -0.02800
      8       3.1524     -0.00362
      9       4.3004     -0.00000
     10       5.6261     -0.00000
     11       5.9974     -0.00000
     12       6.4722     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2758      1.00000
      2      -3.2346      1.00000
      3      -1.8928      1.00000
      4      -1.8509      1.00000
      5      -0.2260      1.00000
      6       0.6594      1.00000
      7       2.9147     -0.02800
      8       3.1524     -0.00362
      9       4.3004     -0.00000
     10       5.6261     -0.00000
     11       5.9974     -0.00000
     12       6.4722     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7675      1.00000
      2      -4.3495      1.00000
      3      -2.3753      1.00000
      4       0.3532      1.00000
      5       1.5479      1.00000
      6       1.8408      1.00000
      7       3.0059     -0.02834
      8       3.2949     -0.00014
      9       4.0398     -0.00000
     10       4.7939     -0.00000
     11       5.6265     -0.00000
     12       7.3464     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7675      1.00000
      2      -4.3495      1.00000
      3      -2.3753      1.00000
      4       0.3532      1.00000
      5       1.5479      1.00000
      6       1.8408      1.00000
      7       3.0059     -0.02834
      8       3.2949     -0.00014
      9       4.0398     -0.00000
     10       4.7939     -0.00000
     11       5.6265     -0.00000
     12       7.3464     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7675      1.00000
      2      -4.3495      1.00000
      3      -2.3753      1.00000
      4       0.3532      1.00000
      5       1.5479      1.00000
      6       1.8408      1.00000
      7       3.0059     -0.02834
      8       3.2949     -0.00014
      9       4.0398     -0.00000
     10       4.7939     -0.00000
     11       5.6265     -0.00000
     12       7.3464     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6728      1.00000
      2      -2.2649      1.00000
      3      -1.1824      1.00000
      4      -0.4618      1.00000
      5       0.3033      1.00000
      6       1.2102      1.00000
      7       2.1262      1.00015
      8       2.2948      1.00635
      9       3.5569     -0.00000
     10       4.8107     -0.00000
     11       5.5088     -0.00000
     12       5.7781     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6728      1.00000
      2      -2.2649      1.00000
      3      -1.1824      1.00000
      4      -0.4618      1.00000
      5       0.3033      1.00000
      6       1.2102      1.00000
      7       2.1262      1.00015
      8       2.2948      1.00635
      9       3.5569     -0.00000
     10       4.8107     -0.00000
     11       5.5088     -0.00000
     12       5.7781     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6728      1.00000
      2      -2.2649      1.00000
      3      -1.1824      1.00000
      4      -0.4618      1.00000
      5       0.3033      1.00000
      6       1.2102      1.00000
      7       2.1262      1.00015
      8       2.2948      1.00635
      9       3.5569     -0.00000
     10       4.8107     -0.00000
     11       5.5088     -0.00000
     12       5.7781     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6728      1.00000
      2      -2.2649      1.00000
      3      -1.1824      1.00000
      4      -0.4618      1.00000
      5       0.3033      1.00000
      6       1.2102      1.00000
      7       2.1262      1.00015
      8       2.2948      1.00635
      9       3.5569     -0.00000
     10       4.8107     -0.00000
     11       5.5088     -0.00000
     12       5.7781     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6728      1.00000
      2      -2.2649      1.00000
      3      -1.1824      1.00000
      4      -0.4618      1.00000
      5       0.3033      1.00000
      6       1.2102      1.00000
      7       2.1262      1.00015
      8       2.2948      1.00635
      9       3.5569     -0.00000
     10       4.8107     -0.00000
     11       5.5088     -0.00000
     12       5.7781     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6728      1.00000
      2      -2.2649      1.00000
      3      -1.1824      1.00000
      4      -0.4618      1.00000
      5       0.3033      1.00000
      6       1.2102      1.00000
      7       2.1262      1.00015
      8       2.2948      1.00635
      9       3.5569     -0.00000
     10       4.8107     -0.00000
     11       5.5088     -0.00000
     12       5.7781     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4357      1.00000
      2      -1.3595      1.00000
      3      -1.3593      1.00000
      4      -0.0741      1.00000
      5      -0.0691      1.00000
      6      -0.0285      1.00000
      7       1.6596      1.00000
      8       1.6609      1.00000
      9       3.1415     -0.00452
     10       4.9354     -0.00000
     11       5.3244     -0.00000
     12       5.3266     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.085  13.802  -0.000  -0.002  -0.000  -0.000  -0.007  -0.000
 13.802  23.556  -0.000  -0.004  -0.000  -0.000  -0.011  -0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880   0.000  -0.000   5.471   0.000
 -0.000  -0.000   0.000   0.000   1.879   0.000   0.000   5.468
 -0.000  -0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.011  -0.000   5.471   0.000  -0.000  15.782  -0.000
 -0.000  -0.000   0.000   0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.085  13.802  -0.000  -0.002  -0.000  -0.000  -0.007  -0.000
 13.802  23.556  -0.000  -0.004  -0.000  -0.000  -0.011  -0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000  -0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.011  -0.000   5.471  -0.000  -0.000  15.782  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
116.090 -62.004  -0.000  -0.194   0.000  -0.000  -0.006  -0.000
-62.004  33.117   0.000   0.094  -0.000   0.000   0.005   0.000
 -0.000   0.000   2.110   0.000  -0.000  -0.327  -0.000   0.000
 -0.194   0.094   0.000   1.662  -0.000  -0.000  -0.255   0.000
  0.000  -0.000  -0.000  -0.000   2.110   0.000   0.000  -0.327
 -0.000   0.000  -0.327  -0.000   0.000   0.051   0.000  -0.000
 -0.006   0.005  -0.000  -0.255   0.000   0.000   0.039  -0.000
 -0.000   0.000   0.000   0.000  -0.327  -0.000  -0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0014: real time      0.0015
    FORHF :  cpu time    267.5098: real time    269.4282
    FORNL :  cpu time      0.3737: real time      0.3786
    FORCOR:  cpu time      1.8689: real time      1.8796
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.511E-06 -.247E-06 0.157E+03   0.449E-13 0.271E-13 -.156E+03   -.679E-06 0.439E-06 -.110E+01
   0.362E-06 -.298E-07 0.536E+02   -.149E-12 -.864E-13 -.534E+02   -.406E-06 -.497E-07 -.203E+00
   0.101E-05 -.278E-05 -.535E+02   0.154E-12 0.911E-13 0.533E+02   -.129E-05 0.301E-05 0.188E+00
   0.156E-05 -.576E-05 -.157E+03   -.494E-13 -.270E-13 0.156E+03   -.171E-05 0.597E-05 0.112E+01
 -----------------------------------------------------------------------------------------------
   0.387E-05 -.917E-05 -.196E-01   0.721E-15 0.484E-14 0.284E-13   -.408E-05 0.937E-05 0.117E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000      0.000000      0.028459
      1.42873      0.82488      2.34560        -0.000000     -0.000001     -0.000261
      2.85746      1.64976      4.61873        -0.000000     -0.000000     -0.007097
      0.00000      0.00000      6.96059         0.000001      0.000001     -0.021101
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000001     -0.008111


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.94523711 eV

  energy  without entropy=      -10.94167052  energy(sigma->0) =      -10.94404825
 
 d Force =-0.1514187E-03[-0.169E-03,-0.134E-03]  d Energy =-0.1722093E-03 0.208E-04
 d Force = 0.1151274E+01[ 0.115E+01, 0.115E+01]  d Ewald  = 0.1151274E+01-0.220E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.8675: real time      1.8785


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.239E-04   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   5.7004
 eigenvalue spectrum of G is  7.5546  7.5546  1.9920


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0054: real time      0.0568
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0486: real time      0.0489
    POTLOK:  cpu time      1.8708: real time      1.8823
    EDDIAG:  cpu time    325.1683: real time    327.8594
    CHARGE:  cpu time      0.2025: real time      0.2043
 writing wavefunctions
     LOOP+:  cpu time   3532.4136: real time   3562.1445


--------------------------------------- Iteration     37(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6442: real time      0.6497
    SETDIJ:  cpu time      1.2202: real time      1.2255
    TRIAL :  cpu time    324.2021: real time    326.8800
    CORREC:  cpu time      0.0030: real time      0.0031
    CHARGE:  cpu time      0.2026: real time      0.2044
    --------------------------------------------
      LOOP:  cpu time    326.2792: real time    328.9704

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2953601E-02  (-0.1591474E-02)
 number of electron      12.0000000 magnetization      -0.0000008
 augmentation part       -0.0008719 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       288.60837886
  -Hartree energ DENC   =      -519.71685683
  -exchange      EXHF   =        26.57281213
  -V(xc)+E(xc)   XCENC  =       -66.86512240
  PAW double counting   =     81202.84205277   -81122.08096681
  entropy T*S    EENTRO =        -0.00332965
  eigenvalues    EBANDS =       -35.20865758
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94227511 eV

  energy without entropy =      -10.93894547  energy(sigma->0) =      -10.94116523
  exchange ACFDT corr.  =        -0.00458747  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6442: real time      0.6498
    SETDIJ:  cpu time      1.2214: real time      1.2271
    TRIAL :  cpu time    323.4782: real time    326.1621
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2027: real time      0.2045
    --------------------------------------------
      LOOP:  cpu time    325.5500: real time    328.2471

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1114395E-02  (-0.1026686E-02)
 number of electron      12.0000000 magnetization      -0.0000008
 augmentation part       -0.0008567 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       288.60837886
  -Hartree energ DENC   =      -519.96745877
  -exchange      EXHF   =        26.57503991
  -V(xc)+E(xc)   XCENC  =       -66.86439471
  PAW double counting   =     81208.42808429   -81127.66703534
  entropy T*S    EENTRO =        -0.00331647
  eigenvalues    EBANDS =       -34.96210726
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94338951 eV

  energy without entropy =      -10.94007303  energy(sigma->0) =      -10.94228402
  exchange ACFDT corr.  =        -0.00459164  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6442: real time      0.6499
    SETDIJ:  cpu time      1.2208: real time      1.2262
    TRIAL :  cpu time    324.6849: real time    327.3736
    CORREC:  cpu time      0.0030: real time      0.0031
    CHARGE:  cpu time      0.2019: real time      0.2036
    --------------------------------------------
      LOOP:  cpu time    326.7554: real time    329.4569

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8426091E-03  (-0.7899543E-03)
 number of electron      12.0000000 magnetization      -0.0000008
 augmentation part       -0.0008394 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       288.60837886
  -Hartree energ DENC   =      -520.14824351
  -exchange      EXHF   =        26.57700620
  -V(xc)+E(xc)   XCENC  =       -66.86374768
  PAW double counting   =     81216.42974980   -81135.66868948
  entropy T*S    EENTRO =        -0.00331594
  eigenvalues    EBANDS =       -34.78480298
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94423212 eV

  energy without entropy =      -10.94091617  energy(sigma->0) =      -10.94312680
  exchange ACFDT corr.  =        -0.00457247  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6440: real time      0.6497
    SETDIJ:  cpu time      1.2201: real time      1.2254
    TRIAL :  cpu time    324.8195: real time    327.4743
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2026: real time      0.2043
    --------------------------------------------
      LOOP:  cpu time    326.8899: real time    329.5574

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5878197E-03  (-0.3743184E-03)
 number of electron      12.0000000 magnetization      -0.0000009
 augmentation part       -0.0008236 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       288.60837886
  -Hartree energ DENC   =      -520.16412195
  -exchange      EXHF   =        26.57779896
  -V(xc)+E(xc)   XCENC  =       -66.86349591
  PAW double counting   =     81223.29187103   -81142.53077174
  entropy T*S    EENTRO =        -0.00331958
  eigenvalues    EBANDS =       -34.77059639
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94481994 eV

  energy without entropy =      -10.94150036  energy(sigma->0) =      -10.94371341
  exchange ACFDT corr.  =        -0.00456129  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6444: real time      0.6500
    SETDIJ:  cpu time      1.2209: real time      1.2266
    TRIAL :  cpu time    325.4753: real time    328.1613
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2029: real time      0.2047
    --------------------------------------------
      LOOP:  cpu time    327.5471: real time    330.2462

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2980252E-03  (-0.2428267E-03)
 number of electron      12.0000000 magnetization      -0.0000010
 augmentation part       -0.0008112 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       288.60837886
  -Hartree energ DENC   =      -520.09761909
  -exchange      EXHF   =        26.57777148
  -V(xc)+E(xc)   XCENC  =       -66.86352054
  PAW double counting   =     81228.40343368   -81147.64223433
  entropy T*S    EENTRO =        -0.00331949
  eigenvalues    EBANDS =       -34.83744161
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94511796 eV

  energy without entropy =      -10.94179847  energy(sigma->0) =      -10.94401146
  exchange ACFDT corr.  =        -0.00455103  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6443: real time      0.6500
    SETDIJ:  cpu time      1.2215: real time      1.2265
    TRIAL :  cpu time    324.7376: real time    327.4128
    CORREC:  cpu time      0.0031: real time      0.0032
    CHARGE:  cpu time      0.2027: real time      0.2044
    --------------------------------------------
      LOOP:  cpu time    326.8099: real time    329.4976

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1816445E-03  (-0.1154681E-03)
 number of electron      12.0000000 magnetization      -0.0000011
 augmentation part       -0.0008028 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       288.60837886
  -Hartree energ DENC   =      -520.05025119
  -exchange      EXHF   =        26.57755104
  -V(xc)+E(xc)   XCENC  =       -66.86361257
  PAW double counting   =     81232.16819677   -81151.40694130
  entropy T*S    EENTRO =        -0.00331450
  eigenvalues    EBANDS =       -34.88473487
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94529961 eV

  energy without entropy =      -10.94198511  energy(sigma->0) =      -10.94419477
  exchange ACFDT corr.  =        -0.00454343  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6492
    SETDIJ:  cpu time      1.2353: real time      1.2409
    TRIAL :  cpu time    324.3847: real time    327.0531
    CORREC:  cpu time      0.0031: real time      0.0032
    CHARGE:  cpu time      0.2027: real time      0.2045
    --------------------------------------------
      LOOP:  cpu time    326.4697: real time    329.1513

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9228224E-04  (-0.7807647E-04)
 number of electron      12.0000000 magnetization      -0.0000011
 augmentation part       -0.0007974 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       288.60837886
  -Hartree energ DENC   =      -520.04971526
  -exchange      EXHF   =        26.57744254
  -V(xc)+E(xc)   XCENC  =       -66.86366622
  PAW double counting   =     81234.89418866   -81154.13290340
  entropy T*S    EENTRO =        -0.00330782
  eigenvalues    EBANDS =       -34.88523573
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94539189 eV

  energy without entropy =      -10.94208407  energy(sigma->0) =      -10.94428928
  exchange ACFDT corr.  =        -0.00453808  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6444: real time      0.6500
    SETDIJ:  cpu time      1.2359: real time      1.2417
    TRIAL :  cpu time    323.9285: real time    326.5920
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2029: real time      0.2047
    --------------------------------------------
      LOOP:  cpu time    326.0154: real time    328.6921

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6036180E-04  (-0.4023434E-04)
 number of electron      12.0000000 magnetization      -0.0000011
 augmentation part       -0.0007935 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       288.60837886
  -Hartree energ DENC   =      -520.06621419
  -exchange      EXHF   =        26.57743038
  -V(xc)+E(xc)   XCENC  =       -66.86368688
  PAW double counting   =     81236.84398675   -81156.08269967
  entropy T*S    EENTRO =        -0.00330227
  eigenvalues    EBANDS =       -34.86877283
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94545225 eV

  energy without entropy =      -10.94214999  energy(sigma->0) =      -10.94435150
  exchange ACFDT corr.  =        -0.00453338  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   9)  ---------------------------------------


    POTLOK:  cpu time      0.6440: real time      0.6497
    SETDIJ:  cpu time      1.2372: real time      1.2426
    TRIAL :  cpu time    323.7886: real time    326.4498
    CORREC:  cpu time      0.0030: real time      0.0031
    CHARGE:  cpu time      0.2025: real time      0.2043
    --------------------------------------------
      LOOP:  cpu time    325.8758: real time    328.5498

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3340718E-04  (-0.2911161E-04)
 number of electron      12.0000000 magnetization      -0.0000011
 augmentation part       -0.0007900 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       288.60837886
  -Hartree energ DENC   =      -520.07145501
  -exchange      EXHF   =        26.57743028
  -V(xc)+E(xc)   XCENC  =       -66.86369889
  PAW double counting   =     81238.55854884   -81157.79726799
  entropy T*S    EENTRO =        -0.00329823
  eigenvalues    EBANDS =       -34.86355264
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94548566 eV

  energy without entropy =      -10.94218743  energy(sigma->0) =      -10.94438625
  exchange ACFDT corr.  =        -0.00452834  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(  10)  ---------------------------------------


    POTLOK:  cpu time      0.6438: real time      0.6495
    SETDIJ:  cpu time      1.2356: real time      1.2406
    TRIAL :  cpu time    323.6313: real time    326.2854
    CORREC:  cpu time      0.0028: real time      0.0028
    CHARGE:  cpu time      0.2027: real time      0.2044
    --------------------------------------------
      LOOP:  cpu time    325.7167: real time    328.3833

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2418632E-04  (-0.1689334E-04)
 number of electron      12.0000000 magnetization      -0.0000011
 augmentation part       -0.0007860 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       288.60837886
  -Hartree energ DENC   =      -520.06406594
  -exchange      EXHF   =        26.57741939
  -V(xc)+E(xc)   XCENC  =       -66.86371045
  PAW double counting   =     81240.88440767   -81160.12310621
  entropy T*S    EENTRO =        -0.00329466
  eigenvalues    EBANDS =       -34.87096809
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94550984 eV

  energy without entropy =      -10.94221519  energy(sigma->0) =      -10.94441163
  exchange ACFDT corr.  =        -0.00452305  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(  11)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6493
    SETDIJ:  cpu time      1.2323: real time      1.2375
    TRIAL :  cpu time    323.4765: real time    326.1048
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2028: real time      0.2046
    --------------------------------------------
      LOOP:  cpu time    325.5588: real time    328.1997

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1410312E-04  (-0.1068868E-04)
 number of electron      12.0000000 magnetization      -0.0000010
 augmentation part       -0.0007816 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       288.60837886
  -Hartree energ DENC   =      -520.05672197
  -exchange      EXHF   =        26.57742864
  -V(xc)+E(xc)   XCENC  =       -66.86371109
  PAW double counting   =     81244.71789836   -81163.95656556
  entropy T*S    EENTRO =        -0.00329084
  eigenvalues    EBANDS =       -34.87836968
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94552395 eV

  energy without entropy =      -10.94223310  energy(sigma->0) =      -10.94442700
  exchange ACFDT corr.  =        -0.00451808  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(  12)  ---------------------------------------


    POTLOK:  cpu time      0.6437: real time      0.6495
    SETDIJ:  cpu time      1.2348: real time      1.2402
    TRIAL :  cpu time    324.6461: real time    327.3138
    CORREC:  cpu time      0.0031: real time      0.0031
    EDDIAG:  cpu time    323.9702: real time    326.6599
    CHARGE:  cpu time      0.2022: real time      0.2040
    --------------------------------------------
      LOOP:  cpu time    650.7007: real time    656.0712

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8927105E-05  (-0.6047688E-05)
 number of electron      12.0000000 magnetization      -0.0000010
 augmentation part       -0.0007776 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       288.60837886
  -Hartree energ DENC   =      -520.05693483
  -exchange      EXHF   =        26.57752997
  -V(xc)+E(xc)   XCENC  =       -66.86369740
  PAW double counting   =     81250.09755820   -81169.33624985
  entropy T*S    EENTRO =        -0.00328694
  eigenvalues    EBANDS =       -34.87820320
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94553287 eV

  energy without entropy =      -10.94224593  energy(sigma->0) =      -10.94443723
  exchange ACFDT corr.  =        -0.00451382  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9564


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4448       2 -70.3410       3 -70.3410       4 -70.4458
 
 
 
 E-fermi :   2.7081     XC(G=0):  -4.7696     alpha+bet : -8.1680

 Fermi energy:         2.7081273576

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4121      1.00000
      2     -10.0147      1.00000
      3      -8.0380      1.00000
      4      -5.1434      1.00000
      5      -1.8815      1.00000
      6       2.1881      1.00071
      7       4.5327     -0.00000
      8       6.5335     -0.00000
      9       6.7330     -0.00000
     10      10.8381      0.00000
     11      10.8930      0.00000
     12      15.4780      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2042      1.00000
      2      -9.8059      1.00000
      3      -7.8279      1.00000
      4      -4.9292      1.00000
      5      -1.6721      1.00000
      6       2.3922      1.02374
      7       4.7098     -0.00000
      8       6.7061     -0.00000
      9       6.9016     -0.00000
     10      10.9770      0.00000
     11      11.0142      0.00000
     12      12.5784      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2042      1.00000
      2      -9.8059      1.00000
      3      -7.8279      1.00000
      4      -4.9292      1.00000
      5      -1.6721      1.00000
      6       2.3922      1.02374
      7       4.7098     -0.00000
      8       6.7061     -0.00000
      9       6.9016     -0.00000
     10      10.9770      0.00000
     11      11.0142      0.00000
     12      12.5784      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2042      1.00000
      2      -9.8059      1.00000
      3      -7.8279      1.00000
      4      -4.9292      1.00000
      5      -1.6721      1.00000
      6       2.3922      1.02374
      7       4.7098     -0.00000
      8       6.7061     -0.00000
      9       6.9016     -0.00000
     10      10.9770      0.00000
     11      11.0142      0.00000
     12      12.5784      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5801      1.00000
      2      -9.1791      1.00000
      3      -7.1978      1.00000
      4      -4.2879      1.00000
      5      -1.0466      1.00000
      6       2.9794     -0.03338
      7       5.2293     -0.00000
      8       7.1905     -0.00000
      9       7.3702     -0.00000
     10       9.0672      0.00000
     11      10.0658      0.00000
     12      11.4342      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5801      1.00000
      2      -9.1791      1.00000
      3      -7.1978      1.00000
      4      -4.2879      1.00000
      5      -1.0466      1.00000
      6       2.9794     -0.03338
      7       5.2293     -0.00000
      8       7.1905     -0.00000
      9       7.3702     -0.00000
     10       9.0672      0.00000
     11      10.0658      0.00000
     12      11.4342      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5801      1.00000
      2      -9.1791      1.00000
      3      -7.1978      1.00000
      4      -4.2879      1.00000
      5      -1.0466      1.00000
      6       2.9794     -0.03338
      7       5.2293     -0.00000
      8       7.1905     -0.00000
      9       7.3702     -0.00000
     10       9.0672      0.00000
     11      10.0658      0.00000
     12      11.4342      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5393      1.00000
      2      -8.1332      1.00000
      3      -6.1466      1.00000
      4      -3.2238      1.00000
      5      -0.0167      1.00000
      6       3.8179     -0.00000
      7       5.3651     -0.00000
      8       6.2459     -0.00000
      9       6.7408     -0.00000
     10       8.0993     -0.00000
     11       8.2405      0.00000
     12       8.6253      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5393      1.00000
      2      -8.1332      1.00000
      3      -6.1466      1.00000
      4      -3.2238      1.00000
      5      -0.0167      1.00000
      6       3.8179     -0.00000
      7       5.3651     -0.00000
      8       6.2459     -0.00000
      9       6.7408     -0.00000
     10       8.0993     -0.00000
     11       8.2405      0.00000
     12       8.6253      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5393      1.00000
      2      -8.1332      1.00000
      3      -6.1466      1.00000
      4      -3.2238      1.00000
      5      -0.0167      1.00000
      6       3.8179     -0.00000
      7       5.3651     -0.00000
      8       6.2459     -0.00000
      9       6.7408     -0.00000
     10       8.0993     -0.00000
     11       8.2405      0.00000
     12       8.6253      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0798      1.00000
      2      -6.6660      1.00000
      3      -4.6748      1.00000
      4      -1.7601      1.00000
      5       1.2085      1.00000
      6       2.1520      1.00031
      7       3.4607     -0.00000
      8       5.2382     -0.00000
      9       5.4520     -0.00000
     10       7.3884     -0.00000
     11       7.9216     -0.00000
     12       9.2725      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0798      1.00000
      2      -6.6660      1.00000
      3      -4.6748      1.00000
      4      -1.7601      1.00000
      5       1.2085      1.00000
      6       2.1520      1.00031
      7       3.4607     -0.00000
      8       5.2382     -0.00000
      9       5.4520     -0.00000
     10       7.3884     -0.00000
     11       7.9216     -0.00000
     12       9.2740      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0798      1.00000
      2      -6.6660      1.00000
      3      -4.6748      1.00000
      4      -1.7601      1.00000
      5       1.2085      1.00000
      6       2.1520      1.00031
      7       3.4607     -0.00000
      8       5.2382     -0.00000
      9       5.4520     -0.00000
     10       7.3884     -0.00000
     11       7.9216     -0.00000
     12       9.2728      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1979      1.00000
      2      -4.7771      1.00000
      3      -2.8030      1.00000
      4      -1.2411      1.00000
      5      -0.1830      1.00000
      6       0.7514      1.00000
      7       2.3798      1.02117
      8       3.4003     -0.00001
      9       5.1349     -0.00000
     10       6.9618     -0.00000
     11       7.9054     -0.00000
     12       8.9366      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1979      1.00000
      2      -4.7771      1.00000
      3      -2.8030      1.00000
      4      -1.2411      1.00000
      5      -0.1830      1.00000
      6       0.7514      1.00000
      7       2.3798      1.02117
      8       3.4003     -0.00001
      9       5.1349     -0.00000
     10       6.9618     -0.00000
     11       7.9054     -0.00000
     12       8.9363      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1979      1.00000
      2      -4.7771      1.00000
      3      -2.8030      1.00000
      4      -1.2411      1.00000
      5      -0.1830      1.00000
      6       0.7514      1.00000
      7       2.3798      1.02117
      8       3.4003     -0.00001
      9       5.1349     -0.00000
     10       6.9618     -0.00000
     11       7.9054     -0.00000
     12       8.9362      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9128      1.00000
      2      -3.8775      1.00000
      3      -2.5319      1.00000
      4      -2.4719      1.00000
      5      -0.8285      1.00000
      6       0.0360      1.00000
      7       2.4329      1.03261
      8       2.8135      0.11709
      9       5.2792     -0.00000
     10       5.7363     -0.00000
     11       8.5646      0.00000
     12       9.0796      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9128      1.00000
      2      -3.8775      1.00000
      3      -2.5319      1.00000
      4      -2.4719      1.00000
      5      -0.8285      1.00000
      6       0.0360      1.00000
      7       2.4329      1.03261
      8       2.8135      0.11709
      9       5.2792     -0.00000
     10       5.7363     -0.00000
     11       8.5646      0.00000
     12       9.0796      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9128      1.00000
      2      -3.8775      1.00000
      3      -2.5319      1.00000
      4      -2.4719      1.00000
      5      -0.8285      1.00000
      6       0.0360      1.00000
      7       2.4329      1.03261
      8       2.8135      0.11709
      9       5.2792     -0.00000
     10       5.7363     -0.00000
     11       8.5646      0.00000
     12       9.0795      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7881      1.00000
      2      -9.3881      1.00000
      3      -7.4079      1.00000
      4      -4.5014      1.00000
      5      -1.2546      1.00000
      6       2.7881      0.19307
      7       5.0591     -0.00000
      8       7.0432     -0.00000
      9       7.2262     -0.00000
     10      10.7005      0.00000
     11      10.7701      0.00000
     12      11.4156      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7881      1.00000
      2      -9.3881      1.00000
      3      -7.4079      1.00000
      4      -4.5014      1.00000
      5      -1.2546      1.00000
      6       2.7881      0.19307
      7       5.0591     -0.00000
      8       7.0432     -0.00000
      9       7.2262     -0.00000
     10      10.7005      0.00000
     11      10.7701      0.00000
     12      11.4182      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7881      1.00000
      2      -9.3881      1.00000
      3      -7.4079      1.00000
      4      -4.5014      1.00000
      5      -1.2546      1.00000
      6       2.7881      0.19307
      7       5.0591     -0.00000
      8       7.0432     -0.00000
      9       7.2262     -0.00000
     10      10.7005      0.00000
     11      10.7701      0.00000
     12      11.4149      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9557      1.00000
      2      -8.5517      1.00000
      3      -6.5672      1.00000
      4      -3.6485      1.00000
      5      -0.4253      1.00000
      6       3.5293     -0.00000
      7       5.7118     -0.00000
      8       7.1275     -0.00000
      9       7.7403     -0.00000
     10       8.1597     -0.00000
     11       8.5374      0.00000
     12       9.5290      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9557      1.00000
      2      -8.5517      1.00000
      3      -6.5672      1.00000
      4      -3.6485      1.00000
      5      -0.4253      1.00000
      6       3.5293     -0.00000
      7       5.7118     -0.00000
      8       7.1275     -0.00000
      9       7.7403     -0.00000
     10       8.1597     -0.00000
     11       8.5374      0.00000
     12       9.5290      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9557      1.00000
      2      -8.5517      1.00000
      3      -6.5672      1.00000
      4      -3.6485      1.00000
      5      -0.4253      1.00000
      6       3.5293     -0.00000
      7       5.7118     -0.00000
      8       7.1275     -0.00000
      9       7.7403     -0.00000
     10       8.1597     -0.00000
     11       8.5374      0.00000
     12       9.5290      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9557      1.00000
      2      -8.5517      1.00000
      3      -6.5672      1.00000
      4      -3.6485      1.00000
      5      -0.4253      1.00000
      6       3.5293     -0.00000
      7       5.7118     -0.00000
      8       7.1275     -0.00000
      9       7.7403     -0.00000
     10       8.1597     -0.00000
     11       8.5374      0.00000
     12       9.5290      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9557      1.00000
      2      -8.5517      1.00000
      3      -6.5672      1.00000
      4      -3.6485      1.00000
      5      -0.4253      1.00000
      6       3.5293     -0.00000
      7       5.7118     -0.00000
      8       7.1275     -0.00000
      9       7.7403     -0.00000
     10       8.1597     -0.00000
     11       8.5374      0.00000
     12       9.5290      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9557      1.00000
      2      -8.5517      1.00000
      3      -6.5672      1.00000
      4      -3.6485      1.00000
      5      -0.4253      1.00000
      6       3.5293     -0.00000
      7       5.7118     -0.00000
      8       7.1275     -0.00000
      9       7.7403     -0.00000
     10       8.1597     -0.00000
     11       8.5374      0.00000
     12       9.5290      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7057      1.00000
      2      -7.2952      1.00000
      3      -5.3052      1.00000
      4      -2.3796      1.00000
      5       0.7807      1.00000
      6       3.6125     -0.00000
      7       4.7614     -0.00000
      8       5.3629     -0.00000
      9       6.7219     -0.00000
     10       7.0849     -0.00000
     11       8.1786      0.00000
     12       8.9078      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7057      1.00000
      2      -7.2952      1.00000
      3      -5.3052      1.00000
      4      -2.3796      1.00000
      5       0.7807      1.00000
      6       3.6125     -0.00000
      7       4.7614     -0.00000
      8       5.3629     -0.00000
      9       6.7219     -0.00000
     10       7.0849     -0.00000
     11       8.1786      0.00000
     12       8.9078      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7057      1.00000
      2      -7.2952      1.00000
      3      -5.3052      1.00000
      4      -2.3796      1.00000
      5       0.7807      1.00000
      6       3.6125     -0.00000
      7       4.7614     -0.00000
      8       5.3629     -0.00000
      9       6.7219     -0.00000
     10       7.0849     -0.00000
     11       8.1786      0.00000
     12       8.9078      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7057      1.00000
      2      -7.2952      1.00000
      3      -5.3052      1.00000
      4      -2.3796      1.00000
      5       0.7807      1.00000
      6       3.6125     -0.00000
      7       4.7614     -0.00000
      8       5.3629     -0.00000
      9       6.7219     -0.00000
     10       7.0849     -0.00000
     11       8.1786      0.00000
     12       8.9078      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7057      1.00000
      2      -7.2952      1.00000
      3      -5.3052      1.00000
      4      -2.3796      1.00000
      5       0.7807      1.00000
      6       3.6125     -0.00000
      7       4.7614     -0.00000
      8       5.3629     -0.00000
      9       6.7219     -0.00000
     10       7.0849     -0.00000
     11       8.1786      0.00000
     12       8.9078      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7057      1.00000
      2      -7.2952      1.00000
      3      -5.3052      1.00000
      4      -2.3796      1.00000
      5       0.7807      1.00000
      6       3.6125     -0.00000
      7       4.7614     -0.00000
      8       5.3629     -0.00000
      9       6.7219     -0.00000
     10       7.0849     -0.00000
     11       8.1786      0.00000
     12       8.9078      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0351      1.00000
      2      -5.6162      1.00000
      3      -3.6273      1.00000
      4      -0.7901      1.00000
      5       0.4864      1.00000
      6       1.9288      1.00000
      7       2.7157      0.46800
      8       3.9492     -0.00000
      9       6.0774     -0.00000
     10       6.6656     -0.00000
     11       7.6040     -0.00000
     12       8.3184      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0351      1.00000
      2      -5.6162      1.00000
      3      -3.6273      1.00000
      4      -0.7901      1.00000
      5       0.4864      1.00000
      6       1.9288      1.00000
      7       2.7157      0.46800
      8       3.9492     -0.00000
      9       6.0774     -0.00000
     10       6.6656     -0.00000
     11       7.6040     -0.00000
     12       8.3184      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0351      1.00000
      2      -5.6162      1.00000
      3      -3.6273      1.00000
      4      -0.7901      1.00000
      5       0.4864      1.00000
      6       1.9288      1.00000
      7       2.7157      0.46800
      8       3.9492     -0.00000
      9       6.0774     -0.00000
     10       6.6656     -0.00000
     11       7.6040     -0.00000
     12       8.3184      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0351      1.00000
      2      -5.6162      1.00000
      3      -3.6273      1.00000
      4      -0.7901      1.00000
      5       0.4864      1.00000
      6       1.9288      1.00000
      7       2.7157      0.46800
      8       3.9492     -0.00000
      9       6.0774     -0.00000
     10       6.6656     -0.00000
     11       7.6040     -0.00000
     12       8.3184      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0351      1.00000
      2      -5.6162      1.00000
      3      -3.6273      1.00000
      4      -0.7901      1.00000
      5       0.4864      1.00000
      6       1.9288      1.00000
      7       2.7157      0.46800
      8       3.9492     -0.00000
      9       6.0774     -0.00000
     10       6.6656     -0.00000
     11       7.6040     -0.00000
     12       8.3184      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0351      1.00000
      2      -5.6162      1.00000
      3      -3.6273      1.00000
      4      -0.7901      1.00000
      5       0.4864      1.00000
      6       1.9288      1.00000
      7       2.7157      0.46800
      8       3.9492     -0.00000
      9       6.0774     -0.00000
     10       6.6656     -0.00000
     11       7.6040     -0.00000
     12       8.3184      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9413      1.00000
      2      -3.5229      1.00000
      3      -2.4400      1.00000
      4      -1.6717      1.00000
      5      -0.9217      1.00000
      6       0.9840      1.00000
      7       1.7557      1.00000
      8       3.9619     -0.00000
      9       4.5269     -0.00000
     10       6.7191     -0.00000
     11       7.1537     -0.00000
     12       8.0781     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9413      1.00000
      2      -3.5229      1.00000
      3      -2.4400      1.00000
      4      -1.6717      1.00000
      5      -0.9217      1.00000
      6       0.9840      1.00000
      7       1.7557      1.00000
      8       3.9619     -0.00000
      9       4.5269     -0.00000
     10       6.7191     -0.00000
     11       7.1537     -0.00000
     12       8.0781     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9413      1.00000
      2      -3.5229      1.00000
      3      -2.4400      1.00000
      4      -1.6717      1.00000
      5      -0.9217      1.00000
      6       0.9840      1.00000
      7       1.7557      1.00000
      8       3.9619     -0.00000
      9       4.5269     -0.00000
     10       6.7191     -0.00000
     11       7.1537     -0.00000
     12       8.0781     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9413      1.00000
      2      -3.5229      1.00000
      3      -2.4400      1.00000
      4      -1.6717      1.00000
      5      -0.9217      1.00000
      6       0.9840      1.00000
      7       1.7557      1.00000
      8       3.9619     -0.00000
      9       4.5269     -0.00000
     10       6.7191     -0.00000
     11       7.1537     -0.00000
     12       8.0781     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9413      1.00000
      2      -3.5229      1.00000
      3      -2.4400      1.00000
      4      -1.6717      1.00000
      5      -0.9217      1.00000
      6       0.9840      1.00000
      7       1.7557      1.00000
      8       3.9619     -0.00000
      9       4.5269     -0.00000
     10       6.7191     -0.00000
     11       7.1537     -0.00000
     12       8.0781     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9413      1.00000
      2      -3.5229      1.00000
      3      -2.4400      1.00000
      4      -1.6717      1.00000
      5      -0.9217      1.00000
      6       0.9840      1.00000
      7       1.7557      1.00000
      8       3.9619     -0.00000
      9       4.5269     -0.00000
     10       6.7191     -0.00000
     11       7.1537     -0.00000
     12       8.0781     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9142      1.00000
      2      -7.5047      1.00000
      3      -5.5155      1.00000
      4      -2.5888      1.00000
      5       0.5931      1.00000
      6       4.2932     -0.00000
      7       5.6951     -0.00000
      8       6.1512     -0.00000
      9       6.8375     -0.00000
     10       7.1833     -0.00000
     11       7.3205     -0.00000
     12       8.7089      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.9142      1.00000
      2      -7.5047      1.00000
      3      -5.5155      1.00000
      4      -2.5888      1.00000
      5       0.5931      1.00000
      6       4.2932     -0.00000
      7       5.6951     -0.00000
      8       6.1512     -0.00000
      9       6.8375     -0.00000
     10       7.1833     -0.00000
     11       7.3205     -0.00000
     12       8.7089      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9142      1.00000
      2      -7.5047      1.00000
      3      -5.5155      1.00000
      4      -2.5888      1.00000
      5       0.5931      1.00000
      6       4.2932     -0.00000
      7       5.6951     -0.00000
      8       6.1512     -0.00000
      9       6.8375     -0.00000
     10       7.1833     -0.00000
     11       7.3205     -0.00000
     12       8.7089      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4534      1.00000
      2      -6.0360      1.00000
      3      -4.0444      1.00000
      4      -1.1387      1.00000
      5       1.7911      1.00000
      6       2.7394      0.36749
      7       4.0310     -0.00000
      8       4.7757     -0.00000
      9       5.6800     -0.00000
     10       5.9821     -0.00000
     11       6.6615     -0.00000
     12       7.7864     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4534      1.00000
      2      -6.0360      1.00000
      3      -4.0444      1.00000
      4      -1.1387      1.00000
      5       1.7911      1.00000
      6       2.7394      0.36748
      7       4.0310     -0.00000
      8       4.7757     -0.00000
      9       5.6800     -0.00000
     10       5.9821     -0.00000
     11       6.6615     -0.00000
     12       7.7864     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4534      1.00000
      2      -6.0360      1.00000
      3      -4.0444      1.00000
      4      -1.1387      1.00000
      5       1.7911      1.00000
      6       2.7394      0.36748
      7       4.0310     -0.00000
      8       4.7757     -0.00000
      9       5.6800     -0.00000
     10       5.9821     -0.00000
     11       6.6615     -0.00000
     12       7.7864     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4534      1.00000
      2      -6.0360      1.00000
      3      -4.0444      1.00000
      4      -1.1387      1.00000
      5       1.7911      1.00000
      6       2.7394      0.36749
      7       4.0310     -0.00000
      8       4.7757     -0.00000
      9       5.6800     -0.00000
     10       5.9821     -0.00000
     11       6.6615     -0.00000
     12       7.7864     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4534      1.00000
      2      -6.0360      1.00000
      3      -4.0444      1.00000
      4      -1.1387      1.00000
      5       1.7911      1.00000
      6       2.7394      0.36749
      7       4.0310     -0.00000
      8       4.7757     -0.00000
      9       5.6800     -0.00000
     10       5.9821     -0.00000
     11       6.6615     -0.00000
     12       7.7864     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4534      1.00000
      2      -6.0360      1.00000
      3      -4.0444      1.00000
      4      -1.1387      1.00000
      5       1.7911      1.00000
      6       2.7394      0.36749
      7       4.0310     -0.00000
      8       4.7757     -0.00000
      9       5.6800     -0.00000
     10       5.9821     -0.00000
     11       6.6615     -0.00000
     12       7.7864     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5700      1.00000
      2      -4.1470      1.00000
      3      -2.1801      1.00000
      4      -0.6256      1.00000
      5       0.4165      1.00000
      6       1.3475      1.00000
      7       2.9272     -0.03243
      8       3.7626     -0.00000
      9       4.4517     -0.00000
     10       5.4399     -0.00000
     11       6.2216     -0.00000
     12       7.6461     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5700      1.00000
      2      -4.1470      1.00000
      3      -2.1801      1.00000
      4      -0.6256      1.00000
      5       0.4166      1.00000
      6       1.3475      1.00000
      7       2.9272     -0.03243
      8       3.7626     -0.00000
      9       4.4517     -0.00000
     10       5.4399     -0.00000
     11       6.2216     -0.00000
     12       7.6461     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5700      1.00000
      2      -4.1470      1.00000
      3      -2.1801      1.00000
      4      -0.6256      1.00000
      5       0.4165      1.00000
      6       1.3475      1.00000
      7       2.9272     -0.03243
      8       3.7626     -0.00000
      9       4.4517     -0.00000
     10       5.4399     -0.00000
     11       6.2216     -0.00000
     12       7.6462     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5700      1.00000
      2      -4.1470      1.00000
      3      -2.1801      1.00000
      4      -0.6256      1.00000
      5       0.4165      1.00000
      6       1.3475      1.00000
      7       2.9272     -0.03243
      8       3.7626     -0.00000
      9       4.4517     -0.00000
     10       5.4399     -0.00000
     11       6.2216     -0.00000
     12       7.6462     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5700      1.00000
      2      -4.1470      1.00000
      3      -2.1801      1.00000
      4      -0.6256      1.00000
      5       0.4165      1.00000
      6       1.3475      1.00000
      7       2.9272     -0.03243
      8       3.7626     -0.00000
      9       4.4517     -0.00000
     10       5.4399     -0.00000
     11       6.2216     -0.00000
     12       7.6461     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5700      1.00000
      2      -4.1470      1.00000
      3      -2.1801      1.00000
      4      -0.6256      1.00000
      5       0.4166      1.00000
      6       1.3475      1.00000
      7       2.9272     -0.03243
      8       3.7626     -0.00000
      9       4.4517     -0.00000
     10       5.4399     -0.00000
     11       6.2216     -0.00000
     12       7.6462     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2885      1.00000
      2      -3.2475      1.00000
      3      -1.8997      1.00000
      4      -1.8581      1.00000
      5      -0.2294      1.00000
      6       0.6572      1.00000
      7       2.9207     -0.03047
      8       3.1562     -0.00342
      9       4.2950     -0.00000
     10       5.6218     -0.00000
     11       5.9982     -0.00000
     12       6.4762     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2885      1.00000
      2      -3.2475      1.00000
      3      -1.8997      1.00000
      4      -1.8581      1.00000
      5      -0.2294      1.00000
      6       0.6572      1.00000
      7       2.9207     -0.03047
      8       3.1562     -0.00342
      9       4.2950     -0.00000
     10       5.6218     -0.00000
     11       5.9982     -0.00000
     12       6.4762     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2885      1.00000
      2      -3.2475      1.00000
      3      -1.8997      1.00000
      4      -1.8581      1.00000
      5      -0.2294      1.00000
      6       0.6572      1.00000
      7       2.9207     -0.03047
      8       3.1562     -0.00342
      9       4.2950     -0.00000
     10       5.6218     -0.00000
     11       5.9982     -0.00000
     12       6.4762     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7797      1.00000
      2      -4.3562      1.00000
      3      -2.3782      1.00000
      4       0.3588      1.00000
      5       1.5363      1.00000
      6       1.8289      1.00000
      7       2.9992     -0.02957
      8       3.2889     -0.00016
      9       4.0415     -0.00000
     10       4.7911     -0.00000
     11       5.6247     -0.00000
     12       7.3577     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7797      1.00000
      2      -4.3562      1.00000
      3      -2.3782      1.00000
      4       0.3588      1.00000
      5       1.5363      1.00000
      6       1.8289      1.00000
      7       2.9992     -0.02957
      8       3.2889     -0.00016
      9       4.0415     -0.00000
     10       4.7911     -0.00000
     11       5.6247     -0.00000
     12       7.3577     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7797      1.00000
      2      -4.3562      1.00000
      3      -2.3782      1.00000
      4       0.3588      1.00000
      5       1.5363      1.00000
      6       1.8289      1.00000
      7       2.9992     -0.02957
      8       3.2889     -0.00016
      9       4.0415     -0.00000
     10       4.7911     -0.00000
     11       5.6247     -0.00000
     12       7.3577     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6854      1.00000
      2      -2.2719      1.00000
      3      -1.1954      1.00000
      4      -0.4664      1.00000
      5       0.2978      1.00000
      6       1.1981      1.00000
      7       2.1241      1.00015
      8       2.2919      1.00610
      9       3.5600     -0.00000
     10       4.8099     -0.00000
     11       5.5160     -0.00000
     12       5.7809     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6854      1.00000
      2      -2.2719      1.00000
      3      -1.1954      1.00000
      4      -0.4664      1.00000
      5       0.2978      1.00000
      6       1.1981      1.00000
      7       2.1241      1.00015
      8       2.2919      1.00610
      9       3.5600     -0.00000
     10       4.8099     -0.00000
     11       5.5160     -0.00000
     12       5.7809     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6854      1.00000
      2      -2.2719      1.00000
      3      -1.1954      1.00000
      4      -0.4664      1.00000
      5       0.2978      1.00000
      6       1.1981      1.00000
      7       2.1241      1.00015
      8       2.2919      1.00610
      9       3.5600     -0.00000
     10       4.8099     -0.00000
     11       5.5160     -0.00000
     12       5.7809     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6854      1.00000
      2      -2.2719      1.00000
      3      -1.1954      1.00000
      4      -0.4664      1.00000
      5       0.2978      1.00000
      6       1.1981      1.00000
      7       2.1241      1.00015
      8       2.2919      1.00610
      9       3.5600     -0.00000
     10       4.8099     -0.00000
     11       5.5160     -0.00000
     12       5.7809     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6854      1.00000
      2      -2.2719      1.00000
      3      -1.1954      1.00000
      4      -0.4664      1.00000
      5       0.2978      1.00000
      6       1.1981      1.00000
      7       2.1241      1.00015
      8       2.2919      1.00610
      9       3.5600     -0.00000
     10       4.8099     -0.00000
     11       5.5160     -0.00000
     12       5.7809     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6854      1.00000
      2      -2.2719      1.00000
      3      -1.1954      1.00000
      4      -0.4664      1.00000
      5       0.2978      1.00000
      6       1.1981      1.00000
      7       2.1241      1.00015
      8       2.2919      1.00610
      9       3.5600     -0.00000
     10       4.8099     -0.00000
     11       5.5160     -0.00000
     12       5.7809     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4481      1.00000
      2      -1.3726      1.00000
      3      -1.3725      1.00000
      4      -0.0792      1.00000
      5      -0.0792      1.00000
      6      -0.0350      1.00000
      7       1.6569      1.00000
      8       1.6572      1.00000
      9       3.1402     -0.00460
     10       4.9413     -0.00000
     11       5.3357     -0.00000
     12       5.3358     -0.00000
 Fermi energy:         2.7081273576

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4121      1.00000
      2     -10.0147      1.00000
      3      -8.0380      1.00000
      4      -5.1434      1.00000
      5      -1.8815      1.00000
      6       2.1881      1.00071
      7       4.5327     -0.00000
      8       6.5335     -0.00000
      9       6.7330     -0.00000
     10      10.8381      0.00000
     11      10.8930      0.00000
     12      15.4764      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2042      1.00000
      2      -9.8059      1.00000
      3      -7.8279      1.00000
      4      -4.9292      1.00000
      5      -1.6721      1.00000
      6       2.3922      1.02374
      7       4.7098     -0.00000
      8       6.7061     -0.00000
      9       6.9016     -0.00000
     10      10.9770      0.00000
     11      11.0142      0.00000
     12      12.5784      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2042      1.00000
      2      -9.8059      1.00000
      3      -7.8279      1.00000
      4      -4.9292      1.00000
      5      -1.6721      1.00000
      6       2.3922      1.02374
      7       4.7098     -0.00000
      8       6.7061     -0.00000
      9       6.9016     -0.00000
     10      10.9770      0.00000
     11      11.0142      0.00000
     12      12.5784      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2042      1.00000
      2      -9.8059      1.00000
      3      -7.8279      1.00000
      4      -4.9292      1.00000
      5      -1.6721      1.00000
      6       2.3922      1.02374
      7       4.7098     -0.00000
      8       6.7061     -0.00000
      9       6.9016     -0.00000
     10      10.9770      0.00000
     11      11.0142      0.00000
     12      12.5784      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5801      1.00000
      2      -9.1791      1.00000
      3      -7.1978      1.00000
      4      -4.2879      1.00000
      5      -1.0466      1.00000
      6       2.9794     -0.03338
      7       5.2293     -0.00000
      8       7.1905     -0.00000
      9       7.3702     -0.00000
     10       9.0672      0.00000
     11      10.0658      0.00000
     12      11.4342      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5801      1.00000
      2      -9.1791      1.00000
      3      -7.1978      1.00000
      4      -4.2879      1.00000
      5      -1.0466      1.00000
      6       2.9794     -0.03338
      7       5.2293     -0.00000
      8       7.1905     -0.00000
      9       7.3702     -0.00000
     10       9.0672      0.00000
     11      10.0658      0.00000
     12      11.4342      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5801      1.00000
      2      -9.1791      1.00000
      3      -7.1978      1.00000
      4      -4.2879      1.00000
      5      -1.0466      1.00000
      6       2.9794     -0.03338
      7       5.2293     -0.00000
      8       7.1905     -0.00000
      9       7.3702     -0.00000
     10       9.0672      0.00000
     11      10.0658      0.00000
     12      11.4342      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5393      1.00000
      2      -8.1332      1.00000
      3      -6.1466      1.00000
      4      -3.2238      1.00000
      5      -0.0167      1.00000
      6       3.8179     -0.00000
      7       5.3651     -0.00000
      8       6.2459     -0.00000
      9       6.7408     -0.00000
     10       8.0993     -0.00000
     11       8.2405      0.00000
     12       8.6253      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5393      1.00000
      2      -8.1332      1.00000
      3      -6.1466      1.00000
      4      -3.2238      1.00000
      5      -0.0167      1.00000
      6       3.8179     -0.00000
      7       5.3651     -0.00000
      8       6.2459     -0.00000
      9       6.7408     -0.00000
     10       8.0993     -0.00000
     11       8.2405      0.00000
     12       8.6253      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5393      1.00000
      2      -8.1332      1.00000
      3      -6.1466      1.00000
      4      -3.2238      1.00000
      5      -0.0167      1.00000
      6       3.8179     -0.00000
      7       5.3651     -0.00000
      8       6.2459     -0.00000
      9       6.7408     -0.00000
     10       8.0993     -0.00000
     11       8.2405      0.00000
     12       8.6253      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0798      1.00000
      2      -6.6660      1.00000
      3      -4.6748      1.00000
      4      -1.7601      1.00000
      5       1.2085      1.00000
      6       2.1520      1.00031
      7       3.4607     -0.00000
      8       5.2382     -0.00000
      9       5.4520     -0.00000
     10       7.3884     -0.00000
     11       7.9216     -0.00000
     12       9.2724      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0798      1.00000
      2      -6.6660      1.00000
      3      -4.6748      1.00000
      4      -1.7601      1.00000
      5       1.2085      1.00000
      6       2.1520      1.00031
      7       3.4607     -0.00000
      8       5.2382     -0.00000
      9       5.4520     -0.00000
     10       7.3884     -0.00000
     11       7.9216     -0.00000
     12       9.2725      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0798      1.00000
      2      -6.6660      1.00000
      3      -4.6748      1.00000
      4      -1.7601      1.00000
      5       1.2085      1.00000
      6       2.1520      1.00031
      7       3.4607     -0.00000
      8       5.2382     -0.00000
      9       5.4520     -0.00000
     10       7.3884     -0.00000
     11       7.9216     -0.00000
     12       9.2727      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1979      1.00000
      2      -4.7771      1.00000
      3      -2.8030      1.00000
      4      -1.2411      1.00000
      5      -0.1830      1.00000
      6       0.7514      1.00000
      7       2.3798      1.02117
      8       3.4003     -0.00001
      9       5.1349     -0.00000
     10       6.9618     -0.00000
     11       7.9054     -0.00000
     12       8.9363      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1979      1.00000
      2      -4.7771      1.00000
      3      -2.8030      1.00000
      4      -1.2411      1.00000
      5      -0.1830      1.00000
      6       0.7514      1.00000
      7       2.3798      1.02117
      8       3.4003     -0.00001
      9       5.1349     -0.00000
     10       6.9618     -0.00000
     11       7.9054     -0.00000
     12       8.9362      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1979      1.00000
      2      -4.7771      1.00000
      3      -2.8030      1.00000
      4      -1.2411      1.00000
      5      -0.1830      1.00000
      6       0.7514      1.00000
      7       2.3798      1.02117
      8       3.4003     -0.00001
      9       5.1349     -0.00000
     10       6.9618     -0.00000
     11       7.9054     -0.00000
     12       8.9362      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9128      1.00000
      2      -3.8775      1.00000
      3      -2.5319      1.00000
      4      -2.4719      1.00000
      5      -0.8285      1.00000
      6       0.0360      1.00000
      7       2.4329      1.03261
      8       2.8135      0.11709
      9       5.2792     -0.00000
     10       5.7363     -0.00000
     11       8.5646      0.00000
     12       9.0795      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9128      1.00000
      2      -3.8775      1.00000
      3      -2.5319      1.00000
      4      -2.4719      1.00000
      5      -0.8285      1.00000
      6       0.0360      1.00000
      7       2.4329      1.03261
      8       2.8135      0.11709
      9       5.2792     -0.00000
     10       5.7363     -0.00000
     11       8.5646      0.00000
     12       9.0795      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9128      1.00000
      2      -3.8775      1.00000
      3      -2.5319      1.00000
      4      -2.4719      1.00000
      5      -0.8285      1.00000
      6       0.0360      1.00000
      7       2.4329      1.03261
      8       2.8135      0.11709
      9       5.2792     -0.00000
     10       5.7363     -0.00000
     11       8.5646      0.00000
     12       9.0795      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7881      1.00000
      2      -9.3881      1.00000
      3      -7.4079      1.00000
      4      -4.5014      1.00000
      5      -1.2546      1.00000
      6       2.7881      0.19307
      7       5.0591     -0.00000
      8       7.0432     -0.00000
      9       7.2262     -0.00000
     10      10.7005      0.00000
     11      10.7701      0.00000
     12      11.4168      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7881      1.00000
      2      -9.3881      1.00000
      3      -7.4079      1.00000
      4      -4.5014      1.00000
      5      -1.2546      1.00000
      6       2.7881      0.19307
      7       5.0591     -0.00000
      8       7.0432     -0.00000
      9       7.2262     -0.00000
     10      10.7005      0.00000
     11      10.7701      0.00000
     12      11.4161      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7881      1.00000
      2      -9.3881      1.00000
      3      -7.4079      1.00000
      4      -4.5014      1.00000
      5      -1.2546      1.00000
      6       2.7881      0.19307
      7       5.0591     -0.00000
      8       7.0432     -0.00000
      9       7.2262     -0.00000
     10      10.7005      0.00000
     11      10.7701      0.00000
     12      11.4194      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9557      1.00000
      2      -8.5517      1.00000
      3      -6.5672      1.00000
      4      -3.6485      1.00000
      5      -0.4253      1.00000
      6       3.5293     -0.00000
      7       5.7118     -0.00000
      8       7.1275     -0.00000
      9       7.7403     -0.00000
     10       8.1597     -0.00000
     11       8.5374      0.00000
     12       9.5290      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9557      1.00000
      2      -8.5517      1.00000
      3      -6.5672      1.00000
      4      -3.6485      1.00000
      5      -0.4253      1.00000
      6       3.5293     -0.00000
      7       5.7118     -0.00000
      8       7.1275     -0.00000
      9       7.7403     -0.00000
     10       8.1597     -0.00000
     11       8.5374      0.00000
     12       9.5290      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9557      1.00000
      2      -8.5517      1.00000
      3      -6.5672      1.00000
      4      -3.6485      1.00000
      5      -0.4253      1.00000
      6       3.5293     -0.00000
      7       5.7118     -0.00000
      8       7.1275     -0.00000
      9       7.7403     -0.00000
     10       8.1597     -0.00000
     11       8.5374      0.00000
     12       9.5290      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9557      1.00000
      2      -8.5517      1.00000
      3      -6.5672      1.00000
      4      -3.6485      1.00000
      5      -0.4253      1.00000
      6       3.5293     -0.00000
      7       5.7118     -0.00000
      8       7.1275     -0.00000
      9       7.7403     -0.00000
     10       8.1597     -0.00000
     11       8.5374      0.00000
     12       9.5290      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9557      1.00000
      2      -8.5517      1.00000
      3      -6.5672      1.00000
      4      -3.6485      1.00000
      5      -0.4253      1.00000
      6       3.5293     -0.00000
      7       5.7118     -0.00000
      8       7.1275     -0.00000
      9       7.7403     -0.00000
     10       8.1597     -0.00000
     11       8.5374      0.00000
     12       9.5290      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9557      1.00000
      2      -8.5517      1.00000
      3      -6.5672      1.00000
      4      -3.6485      1.00000
      5      -0.4253      1.00000
      6       3.5293     -0.00000
      7       5.7118     -0.00000
      8       7.1275     -0.00000
      9       7.7403     -0.00000
     10       8.1597     -0.00000
     11       8.5374      0.00000
     12       9.5290      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7057      1.00000
      2      -7.2952      1.00000
      3      -5.3052      1.00000
      4      -2.3796      1.00000
      5       0.7807      1.00000
      6       3.6125     -0.00000
      7       4.7614     -0.00000
      8       5.3629     -0.00000
      9       6.7219     -0.00000
     10       7.0849     -0.00000
     11       8.1786      0.00000
     12       8.9069      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7057      1.00000
      2      -7.2952      1.00000
      3      -5.3052      1.00000
      4      -2.3796      1.00000
      5       0.7807      1.00000
      6       3.6125     -0.00000
      7       4.7614     -0.00000
      8       5.3629     -0.00000
      9       6.7219     -0.00000
     10       7.0849     -0.00000
     11       8.1786      0.00000
     12       8.9069      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7057      1.00000
      2      -7.2952      1.00000
      3      -5.3052      1.00000
      4      -2.3796      1.00000
      5       0.7807      1.00000
      6       3.6125     -0.00000
      7       4.7614     -0.00000
      8       5.3629     -0.00000
      9       6.7219     -0.00000
     10       7.0849     -0.00000
     11       8.1786      0.00000
     12       8.9069      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7057      1.00000
      2      -7.2952      1.00000
      3      -5.3052      1.00000
      4      -2.3796      1.00000
      5       0.7807      1.00000
      6       3.6125     -0.00000
      7       4.7614     -0.00000
      8       5.3629     -0.00000
      9       6.7219     -0.00000
     10       7.0849     -0.00000
     11       8.1786      0.00000
     12       8.9069      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7057      1.00000
      2      -7.2952      1.00000
      3      -5.3052      1.00000
      4      -2.3796      1.00000
      5       0.7807      1.00000
      6       3.6125     -0.00000
      7       4.7614     -0.00000
      8       5.3629     -0.00000
      9       6.7219     -0.00000
     10       7.0849     -0.00000
     11       8.1786      0.00000
     12       8.9069      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7057      1.00000
      2      -7.2952      1.00000
      3      -5.3052      1.00000
      4      -2.3796      1.00000
      5       0.7807      1.00000
      6       3.6125     -0.00000
      7       4.7614     -0.00000
      8       5.3629     -0.00000
      9       6.7219     -0.00000
     10       7.0849     -0.00000
     11       8.1786      0.00000
     12       8.9069      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0351      1.00000
      2      -5.6162      1.00000
      3      -3.6273      1.00000
      4      -0.7901      1.00000
      5       0.4864      1.00000
      6       1.9288      1.00000
      7       2.7157      0.46801
      8       3.9492     -0.00000
      9       6.0774     -0.00000
     10       6.6656     -0.00000
     11       7.6040     -0.00000
     12       8.3184      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0351      1.00000
      2      -5.6162      1.00000
      3      -3.6273      1.00000
      4      -0.7901      1.00000
      5       0.4864      1.00000
      6       1.9288      1.00000
      7       2.7157      0.46801
      8       3.9492     -0.00000
      9       6.0774     -0.00000
     10       6.6656     -0.00000
     11       7.6040     -0.00000
     12       8.3184      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0351      1.00000
      2      -5.6162      1.00000
      3      -3.6273      1.00000
      4      -0.7901      1.00000
      5       0.4864      1.00000
      6       1.9288      1.00000
      7       2.7157      0.46801
      8       3.9492     -0.00000
      9       6.0774     -0.00000
     10       6.6656     -0.00000
     11       7.6040     -0.00000
     12       8.3184      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0351      1.00000
      2      -5.6162      1.00000
      3      -3.6273      1.00000
      4      -0.7901      1.00000
      5       0.4864      1.00000
      6       1.9288      1.00000
      7       2.7157      0.46801
      8       3.9492     -0.00000
      9       6.0774     -0.00000
     10       6.6656     -0.00000
     11       7.6040     -0.00000
     12       8.3184      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0351      1.00000
      2      -5.6162      1.00000
      3      -3.6273      1.00000
      4      -0.7901      1.00000
      5       0.4864      1.00000
      6       1.9288      1.00000
      7       2.7157      0.46801
      8       3.9492     -0.00000
      9       6.0774     -0.00000
     10       6.6656     -0.00000
     11       7.6040     -0.00000
     12       8.3184      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0351      1.00000
      2      -5.6162      1.00000
      3      -3.6273      1.00000
      4      -0.7901      1.00000
      5       0.4864      1.00000
      6       1.9288      1.00000
      7       2.7157      0.46801
      8       3.9492     -0.00000
      9       6.0774     -0.00000
     10       6.6656     -0.00000
     11       7.6040     -0.00000
     12       8.3184      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9413      1.00000
      2      -3.5229      1.00000
      3      -2.4400      1.00000
      4      -1.6717      1.00000
      5      -0.9217      1.00000
      6       0.9840      1.00000
      7       1.7557      1.00000
      8       3.9619     -0.00000
      9       4.5269     -0.00000
     10       6.7191     -0.00000
     11       7.1537     -0.00000
     12       8.0781     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9413      1.00000
      2      -3.5229      1.00000
      3      -2.4400      1.00000
      4      -1.6717      1.00000
      5      -0.9217      1.00000
      6       0.9840      1.00000
      7       1.7557      1.00000
      8       3.9619     -0.00000
      9       4.5269     -0.00000
     10       6.7191     -0.00000
     11       7.1537     -0.00000
     12       8.0781     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9413      1.00000
      2      -3.5229      1.00000
      3      -2.4400      1.00000
      4      -1.6717      1.00000
      5      -0.9217      1.00000
      6       0.9840      1.00000
      7       1.7557      1.00000
      8       3.9619     -0.00000
      9       4.5269     -0.00000
     10       6.7191     -0.00000
     11       7.1537     -0.00000
     12       8.0781     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9413      1.00000
      2      -3.5229      1.00000
      3      -2.4400      1.00000
      4      -1.6717      1.00000
      5      -0.9217      1.00000
      6       0.9840      1.00000
      7       1.7557      1.00000
      8       3.9619     -0.00000
      9       4.5269     -0.00000
     10       6.7191     -0.00000
     11       7.1537     -0.00000
     12       8.0781     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9413      1.00000
      2      -3.5229      1.00000
      3      -2.4400      1.00000
      4      -1.6717      1.00000
      5      -0.9217      1.00000
      6       0.9840      1.00000
      7       1.7557      1.00000
      8       3.9619     -0.00000
      9       4.5269     -0.00000
     10       6.7191     -0.00000
     11       7.1537     -0.00000
     12       8.0781     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9413      1.00000
      2      -3.5229      1.00000
      3      -2.4400      1.00000
      4      -1.6717      1.00000
      5      -0.9217      1.00000
      6       0.9840      1.00000
      7       1.7557      1.00000
      8       3.9619     -0.00000
      9       4.5269     -0.00000
     10       6.7191     -0.00000
     11       7.1537     -0.00000
     12       8.0781     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9142      1.00000
      2      -7.5047      1.00000
      3      -5.5155      1.00000
      4      -2.5888      1.00000
      5       0.5931      1.00000
      6       4.2932     -0.00000
      7       5.6951     -0.00000
      8       6.1512     -0.00000
      9       6.8375     -0.00000
     10       7.1833     -0.00000
     11       7.3205     -0.00000
     12       8.7089      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.9142      1.00000
      2      -7.5047      1.00000
      3      -5.5155      1.00000
      4      -2.5888      1.00000
      5       0.5931      1.00000
      6       4.2932     -0.00000
      7       5.6951     -0.00000
      8       6.1512     -0.00000
      9       6.8375     -0.00000
     10       7.1833     -0.00000
     11       7.3205     -0.00000
     12       8.7089      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9142      1.00000
      2      -7.5047      1.00000
      3      -5.5155      1.00000
      4      -2.5888      1.00000
      5       0.5931      1.00000
      6       4.2932     -0.00000
      7       5.6951     -0.00000
      8       6.1512     -0.00000
      9       6.8375     -0.00000
     10       7.1833     -0.00000
     11       7.3205     -0.00000
     12       8.7089      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4534      1.00000
      2      -6.0360      1.00000
      3      -4.0444      1.00000
      4      -1.1387      1.00000
      5       1.7911      1.00000
      6       2.7394      0.36749
      7       4.0310     -0.00000
      8       4.7757     -0.00000
      9       5.6800     -0.00000
     10       5.9821     -0.00000
     11       6.6615     -0.00000
     12       7.7864     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4534      1.00000
      2      -6.0360      1.00000
      3      -4.0444      1.00000
      4      -1.1387      1.00000
      5       1.7911      1.00000
      6       2.7394      0.36749
      7       4.0310     -0.00000
      8       4.7757     -0.00000
      9       5.6800     -0.00000
     10       5.9821     -0.00000
     11       6.6615     -0.00000
     12       7.7864     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4534      1.00000
      2      -6.0360      1.00000
      3      -4.0444      1.00000
      4      -1.1387      1.00000
      5       1.7911      1.00000
      6       2.7394      0.36749
      7       4.0310     -0.00000
      8       4.7757     -0.00000
      9       5.6800     -0.00000
     10       5.9821     -0.00000
     11       6.6615     -0.00000
     12       7.7864     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4534      1.00000
      2      -6.0360      1.00000
      3      -4.0444      1.00000
      4      -1.1387      1.00000
      5       1.7911      1.00000
      6       2.7394      0.36749
      7       4.0310     -0.00000
      8       4.7757     -0.00000
      9       5.6800     -0.00000
     10       5.9821     -0.00000
     11       6.6615     -0.00000
     12       7.7864     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4534      1.00000
      2      -6.0360      1.00000
      3      -4.0444      1.00000
      4      -1.1387      1.00000
      5       1.7911      1.00000
      6       2.7394      0.36749
      7       4.0310     -0.00000
      8       4.7757     -0.00000
      9       5.6800     -0.00000
     10       5.9821     -0.00000
     11       6.6615     -0.00000
     12       7.7864     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4534      1.00000
      2      -6.0360      1.00000
      3      -4.0444      1.00000
      4      -1.1387      1.00000
      5       1.7911      1.00000
      6       2.7394      0.36749
      7       4.0310     -0.00000
      8       4.7757     -0.00000
      9       5.6800     -0.00000
     10       5.9821     -0.00000
     11       6.6615     -0.00000
     12       7.7864     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5700      1.00000
      2      -4.1470      1.00000
      3      -2.1801      1.00000
      4      -0.6256      1.00000
      5       0.4165      1.00000
      6       1.3475      1.00000
      7       2.9272     -0.03243
      8       3.7626     -0.00000
      9       4.4517     -0.00000
     10       5.4399     -0.00000
     11       6.2216     -0.00000
     12       7.6461     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5700      1.00000
      2      -4.1470      1.00000
      3      -2.1801      1.00000
      4      -0.6256      1.00000
      5       0.4166      1.00000
      6       1.3475      1.00000
      7       2.9272     -0.03243
      8       3.7626     -0.00000
      9       4.4517     -0.00000
     10       5.4399     -0.00000
     11       6.2216     -0.00000
     12       7.6461     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5700      1.00000
      2      -4.1470      1.00000
      3      -2.1801      1.00000
      4      -0.6256      1.00000
      5       0.4165      1.00000
      6       1.3475      1.00000
      7       2.9272     -0.03243
      8       3.7626     -0.00000
      9       4.4517     -0.00000
     10       5.4399     -0.00000
     11       6.2216     -0.00000
     12       7.6460     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5700      1.00000
      2      -4.1470      1.00000
      3      -2.1801      1.00000
      4      -0.6256      1.00000
      5       0.4165      1.00000
      6       1.3475      1.00000
      7       2.9272     -0.03243
      8       3.7626     -0.00000
      9       4.4517     -0.00000
     10       5.4399     -0.00000
     11       6.2216     -0.00000
     12       7.6460     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5700      1.00000
      2      -4.1470      1.00000
      3      -2.1801      1.00000
      4      -0.6256      1.00000
      5       0.4165      1.00000
      6       1.3475      1.00000
      7       2.9272     -0.03243
      8       3.7626     -0.00000
      9       4.4517     -0.00000
     10       5.4399     -0.00000
     11       6.2216     -0.00000
     12       7.6460     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5700      1.00000
      2      -4.1470      1.00000
      3      -2.1801      1.00000
      4      -0.6256      1.00000
      5       0.4166      1.00000
      6       1.3475      1.00000
      7       2.9272     -0.03243
      8       3.7626     -0.00000
      9       4.4517     -0.00000
     10       5.4399     -0.00000
     11       6.2216     -0.00000
     12       7.6461     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2885      1.00000
      2      -3.2475      1.00000
      3      -1.8997      1.00000
      4      -1.8581      1.00000
      5      -0.2294      1.00000
      6       0.6572      1.00000
      7       2.9207     -0.03047
      8       3.1562     -0.00342
      9       4.2950     -0.00000
     10       5.6218     -0.00000
     11       5.9982     -0.00000
     12       6.4762     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2885      1.00000
      2      -3.2475      1.00000
      3      -1.8997      1.00000
      4      -1.8581      1.00000
      5      -0.2294      1.00000
      6       0.6572      1.00000
      7       2.9207     -0.03047
      8       3.1562     -0.00342
      9       4.2950     -0.00000
     10       5.6218     -0.00000
     11       5.9982     -0.00000
     12       6.4762     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2885      1.00000
      2      -3.2475      1.00000
      3      -1.8997      1.00000
      4      -1.8581      1.00000
      5      -0.2294      1.00000
      6       0.6572      1.00000
      7       2.9207     -0.03047
      8       3.1562     -0.00342
      9       4.2950     -0.00000
     10       5.6218     -0.00000
     11       5.9982     -0.00000
     12       6.4762     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7797      1.00000
      2      -4.3562      1.00000
      3      -2.3782      1.00000
      4       0.3588      1.00000
      5       1.5363      1.00000
      6       1.8289      1.00000
      7       2.9992     -0.02957
      8       3.2889     -0.00016
      9       4.0415     -0.00000
     10       4.7911     -0.00000
     11       5.6247     -0.00000
     12       7.3577     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7797      1.00000
      2      -4.3562      1.00000
      3      -2.3782      1.00000
      4       0.3588      1.00000
      5       1.5363      1.00000
      6       1.8289      1.00000
      7       2.9992     -0.02957
      8       3.2889     -0.00016
      9       4.0415     -0.00000
     10       4.7911     -0.00000
     11       5.6247     -0.00000
     12       7.3577     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7797      1.00000
      2      -4.3562      1.00000
      3      -2.3782      1.00000
      4       0.3588      1.00000
      5       1.5363      1.00000
      6       1.8289      1.00000
      7       2.9992     -0.02957
      8       3.2889     -0.00016
      9       4.0415     -0.00000
     10       4.7911     -0.00000
     11       5.6247     -0.00000
     12       7.3577     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6854      1.00000
      2      -2.2719      1.00000
      3      -1.1954      1.00000
      4      -0.4664      1.00000
      5       0.2978      1.00000
      6       1.1981      1.00000
      7       2.1241      1.00015
      8       2.2919      1.00610
      9       3.5600     -0.00000
     10       4.8099     -0.00000
     11       5.5160     -0.00000
     12       5.7809     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6854      1.00000
      2      -2.2719      1.00000
      3      -1.1954      1.00000
      4      -0.4664      1.00000
      5       0.2978      1.00000
      6       1.1981      1.00000
      7       2.1241      1.00015
      8       2.2919      1.00610
      9       3.5600     -0.00000
     10       4.8099     -0.00000
     11       5.5160     -0.00000
     12       5.7809     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6854      1.00000
      2      -2.2719      1.00000
      3      -1.1954      1.00000
      4      -0.4664      1.00000
      5       0.2978      1.00000
      6       1.1981      1.00000
      7       2.1241      1.00015
      8       2.2919      1.00610
      9       3.5600     -0.00000
     10       4.8099     -0.00000
     11       5.5160     -0.00000
     12       5.7809     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6854      1.00000
      2      -2.2719      1.00000
      3      -1.1954      1.00000
      4      -0.4664      1.00000
      5       0.2978      1.00000
      6       1.1981      1.00000
      7       2.1241      1.00015
      8       2.2919      1.00610
      9       3.5600     -0.00000
     10       4.8099     -0.00000
     11       5.5160     -0.00000
     12       5.7809     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6854      1.00000
      2      -2.2719      1.00000
      3      -1.1954      1.00000
      4      -0.4664      1.00000
      5       0.2978      1.00000
      6       1.1981      1.00000
      7       2.1241      1.00015
      8       2.2919      1.00610
      9       3.5600     -0.00000
     10       4.8099     -0.00000
     11       5.5160     -0.00000
     12       5.7809     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6854      1.00000
      2      -2.2719      1.00000
      3      -1.1954      1.00000
      4      -0.4664      1.00000
      5       0.2978      1.00000
      6       1.1981      1.00000
      7       2.1241      1.00015
      8       2.2919      1.00610
      9       3.5600     -0.00000
     10       4.8099     -0.00000
     11       5.5160     -0.00000
     12       5.7809     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4481      1.00000
      2      -1.3726      1.00000
      3      -1.3725      1.00000
      4      -0.0792      1.00000
      5      -0.0792      1.00000
      6      -0.0350      1.00000
      7       1.6569      1.00000
      8       1.6572      1.00000
      9       3.1402     -0.00460
     10       4.9413     -0.00000
     11       5.3357     -0.00000
     12       5.3358     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.085  13.802  -0.000  -0.002  -0.000  -0.000  -0.007  -0.000
 13.802  23.556  -0.000  -0.004  -0.000  -0.000  -0.011  -0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000  -0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.011  -0.000   5.471  -0.000  -0.000  15.782  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.085  13.802  -0.000  -0.002  -0.000  -0.000  -0.007  -0.000
 13.802  23.556  -0.000  -0.004  -0.000  -0.000  -0.011  -0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000  -0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.011  -0.000   5.471  -0.000  -0.000  15.782  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
116.117 -62.020  -0.000  -0.188   0.000  -0.000  -0.007  -0.000
-62.020  33.126   0.000   0.091  -0.000   0.000   0.005   0.000
 -0.000   0.000   2.111   0.000  -0.000  -0.327  -0.000   0.000
 -0.188   0.091   0.000   1.667   0.000  -0.000  -0.256  -0.000
  0.000  -0.000  -0.000   0.000   2.111   0.000  -0.000  -0.327
 -0.000   0.000  -0.327  -0.000   0.000   0.051   0.000  -0.000
 -0.007   0.005  -0.000  -0.256  -0.000   0.000   0.039   0.000
 -0.000   0.000   0.000  -0.000  -0.327  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0014: real time      0.0015
    FORHF :  cpu time    267.3067: real time    269.1985
    FORNL :  cpu time      0.3755: real time      0.3806
    FORCOR:  cpu time      1.8835: real time      1.8941
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.158E-06 -.990E-07 0.157E+03   0.504E-13 0.300E-13 -.156E+03   -.107E-06 -.300E-07 -.111E+01
   0.536E-06 -.203E-05 0.537E+02   -.161E-12 -.909E-13 -.535E+02   -.514E-06 0.201E-05 -.198E+00
   0.108E-05 -.127E-05 -.537E+02   0.155E-12 0.898E-13 0.535E+02   -.151E-05 0.171E-05 0.209E+00
   0.772E-06 -.182E-05 -.157E+03   -.433E-13 -.241E-13 0.156E+03   -.775E-06 0.178E-05 0.112E+01
 -----------------------------------------------------------------------------------------------
   0.353E-05 -.508E-05 -.322E-02   0.721E-15 0.484E-14 -.284E-13   -.291E-05 0.547E-05 0.179E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000001     -0.000001      0.017914
      1.42873      0.82488      2.34077        -0.000001     -0.000000      0.006897
      2.85746      1.64976      4.60945         0.000000      0.000001     -0.003261
      0.00000      0.00000      6.95040         0.000001      0.000000     -0.021550
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000001      0.016192


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.94553287 eV

  energy  without entropy=      -10.94224593  energy(sigma->0) =      -10.94443723
 
 d Force = 0.2492547E-03[ 0.216E-03, 0.282E-03]  d Energy = 0.2957641E-03-0.465E-04
 d Force =-0.1827983E+01[-0.183E+01,-0.183E+01]  d Ewald  =-0.1827983E+01 0.100E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.8668: real time      1.8778


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.252E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  20.5575
 eigenvalue spectrum of G is 20.5575


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0055: real time      0.0845
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0487: real time      0.0490
    POTLOK:  cpu time      1.8661: real time      1.8774
    EDDIAG:  cpu time    325.8638: real time    328.5381
    CHARGE:  cpu time      0.2023: real time      0.2040
 writing wavefunctions
     LOOP+:  cpu time   4840.3272: real time   4880.1848


--------------------------------------- Iteration     38(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6554: real time      0.6611
    SETDIJ:  cpu time      1.2221: real time      1.2274
    TRIAL :  cpu time    323.5700: real time    326.2294
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2023: real time      0.2040
    --------------------------------------------
      LOOP:  cpu time    325.6591: real time    328.3325

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1467443E-02  (-0.7824250E-03)
 number of electron      12.0000000 magnetization      -0.0000010
 augmentation part       -0.0008322 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       287.50246146
  -Hartree energ DENC   =      -519.26059053
  -exchange      EXHF   =        26.57204993
  -V(xc)+E(xc)   XCENC  =       -66.86539128
  PAW double counting   =     81202.40913068   -81121.64737040
  entropy T*S    EENTRO =        -0.00343810
  eigenvalues    EBANDS =       -34.56035441
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94405650 eV

  energy without entropy =      -10.94061841  energy(sigma->0) =      -10.94291047
  exchange ACFDT corr.  =        -0.00456654  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6438: real time      0.6494
    SETDIJ:  cpu time      1.2227: real time      1.2280
    TRIAL :  cpu time    324.2286: real time    326.8778
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2025: real time      0.2042
    --------------------------------------------
      LOOP:  cpu time    326.3017: real time    328.9635

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5147428E-03  (-0.4701862E-03)
 number of electron      12.0000000 magnetization      -0.0000010
 augmentation part       -0.0008317 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       287.50246146
  -Hartree energ DENC   =      -519.02710557
  -exchange      EXHF   =        26.57018345
  -V(xc)+E(xc)   XCENC  =       -66.86599877
  PAW double counting   =     81197.60819351   -81116.84636368
  entropy T*S    EENTRO =        -0.00344665
  eigenvalues    EBANDS =       -34.79193669
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94457125 eV

  energy without entropy =      -10.94112460  energy(sigma->0) =      -10.94342236
  exchange ACFDT corr.  =        -0.00456685  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6440: real time      0.6498
    SETDIJ:  cpu time      1.2317: real time      1.2371
    TRIAL :  cpu time    324.1607: real time    326.8260
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2031: real time      0.2049
    --------------------------------------------
      LOOP:  cpu time    326.2430: real time    328.9213

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3623243E-03  (-0.3570881E-03)
 number of electron      12.0000000 magnetization      -0.0000009
 augmentation part       -0.0008362 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       287.50246146
  -Hartree energ DENC   =      -518.86631089
  -exchange      EXHF   =        26.56860134
  -V(xc)+E(xc)   XCENC  =       -66.86651418
  PAW double counting   =     81193.95816644   -81113.19627897
  entropy T*S    EENTRO =        -0.00344625
  eigenvalues    EBANDS =       -34.95104527
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94493357 eV

  energy without entropy =      -10.94148732  energy(sigma->0) =      -10.94378482
  exchange ACFDT corr.  =        -0.00457112  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6440: real time      0.6497
    SETDIJ:  cpu time      1.2313: real time      1.2365
    TRIAL :  cpu time    323.8324: real time    326.4891
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2032: real time      0.2050
    --------------------------------------------
      LOOP:  cpu time    325.9146: real time    328.5839

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2419606E-03  (-0.1417591E-03)
 number of electron      12.0000000 magnetization      -0.0000009
 augmentation part       -0.0008425 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       287.50246146
  -Hartree energ DENC   =      -518.87594075
  -exchange      EXHF   =        26.56818086
  -V(xc)+E(xc)   XCENC  =       -66.86665312
  PAW double counting   =     81193.77646269   -81113.01463069
  entropy T*S    EENTRO =        -0.00344251
  eigenvalues    EBANDS =       -34.94104289
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94517553 eV

  energy without entropy =      -10.94173302  energy(sigma->0) =      -10.94402803
  exchange ACFDT corr.  =        -0.00457799  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6444: real time      0.6501
    SETDIJ:  cpu time      1.2265: real time      1.2320
    TRIAL :  cpu time    324.8441: real time    327.5383
    CORREC:  cpu time      0.0031: real time      0.0032
    CHARGE:  cpu time      0.2029: real time      0.2046
    --------------------------------------------
      LOOP:  cpu time    326.9216: real time    329.6287

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9867722E-04  (-0.7281253E-04)
 number of electron      12.0000000 magnetization      -0.0000008
 augmentation part       -0.0008466 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       287.50246146
  -Hartree energ DENC   =      -518.95584004
  -exchange      EXHF   =        26.56848531
  -V(xc)+E(xc)   XCENC  =       -66.86655450
  PAW double counting   =     81196.98454438   -81116.22276807
  entropy T*S    EENTRO =        -0.00344189
  eigenvalues    EBANDS =       -34.86159340
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94527421 eV

  energy without entropy =      -10.94183231  energy(sigma->0) =      -10.94412691
  exchange ACFDT corr.  =        -0.00458366  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6490
    SETDIJ:  cpu time      1.2271: real time      1.2327
    TRIAL :  cpu time    323.9119: real time    326.5909
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2025: real time      0.2042
    --------------------------------------------
      LOOP:  cpu time    325.9885: real time    328.6806

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4430456E-04  (-0.2533782E-04)
 number of electron      12.0000000 magnetization      -0.0000008
 augmentation part       -0.0008474 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       287.50246146
  -Hartree energ DENC   =      -519.00058089
  -exchange      EXHF   =        26.56882142
  -V(xc)+E(xc)   XCENC  =       -66.86643824
  PAW double counting   =     81202.46102565   -81121.69930560
  entropy T*S    EENTRO =        -0.00344522
  eigenvalues    EBANDS =       -34.81729356
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94531851 eV

  energy without entropy =      -10.94187329  energy(sigma->0) =      -10.94417011
  exchange ACFDT corr.  =        -0.00458738  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6439: real time      0.6500
    SETDIJ:  cpu time      1.2267: real time      1.2320
    TRIAL :  cpu time    323.4177: real time    326.0834
    CORREC:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.2027: real time      0.2044
    --------------------------------------------
      LOOP:  cpu time    325.4946: real time    328.1736

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1797260E-04  (-0.1983737E-04)
 number of electron      12.0000000 magnetization      -0.0000007
 augmentation part       -0.0008460 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       287.50246146
  -Hartree energ DENC   =      -518.99277956
  -exchange      EXHF   =        26.56891661
  -V(xc)+E(xc)   XCENC  =       -66.86639973
  PAW double counting   =     81208.85146786   -81128.08975309
  entropy T*S    EENTRO =        -0.00344945
  eigenvalues    EBANDS =       -34.82523795
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94533649 eV

  energy without entropy =      -10.94188703  energy(sigma->0) =      -10.94418667
  exchange ACFDT corr.  =        -0.00458978  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6439: real time      0.6496
    SETDIJ:  cpu time      1.2308: real time      1.2365
    TRIAL :  cpu time    325.2189: real time    327.9018
    CORREC:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.2026: real time      0.2043
    --------------------------------------------
      LOOP:  cpu time    327.3000: real time    329.9961

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1337272E-04  (-0.9729258E-05)
 number of electron      12.0000000 magnetization      -0.0000007
 augmentation part       -0.0008437 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       287.50246146
  -Hartree energ DENC   =      -518.97033034
  -exchange      EXHF   =        26.56887048
  -V(xc)+E(xc)   XCENC  =       -66.86641004
  PAW double counting   =     81215.33263899   -81134.57094185
  entropy T*S    EENTRO =        -0.00345228
  eigenvalues    EBANDS =       -34.84762225
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94534986 eV

  energy without entropy =      -10.94189758  energy(sigma->0) =      -10.94419910
  exchange ACFDT corr.  =        -0.00459208  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   9)  ---------------------------------------


    POTLOK:  cpu time      0.6440: real time      0.6496
    SETDIJ:  cpu time      1.2321: real time      1.2375
    TRIAL :  cpu time    324.5407: real time    327.2233
    CORREC:  cpu time      0.0031: real time      0.0031
    EDDIAG:  cpu time    325.4243: real time    328.1248
    CHARGE:  cpu time      0.2022: real time      0.2039
    --------------------------------------------
      LOOP:  cpu time    652.0471: real time    657.4431

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7831448E-05  (-0.8572824E-05)
 number of electron      12.0000000 magnetization      -0.0000007
 augmentation part       -0.0008410 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       287.50246146
  -Hartree energ DENC   =      -518.96380804
  -exchange      EXHF   =        26.56882304
  -V(xc)+E(xc)   XCENC  =       -66.86642103
  PAW double counting   =     81221.35609669   -81140.59436325
  entropy T*S    EENTRO =        -0.00345384
  eigenvalues    EBANDS =       -34.85413537
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94535769 eV

  energy without entropy =      -10.94190385  energy(sigma->0) =      -10.94420641
  exchange ACFDT corr.  =        -0.00459488  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9910


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4399       2 -70.3428       3 -70.3465       4 -70.4491
 
 
 
 E-fermi :   2.7091     XC(G=0):  -4.7704     alpha+bet : -8.1680

 Fermi energy:         2.7091080629

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4065      1.00000
      2     -10.0114      1.00000
      3      -8.0370      1.00000
      4      -5.1494      1.00000
      5      -1.8842      1.00000
      6       2.1774      1.00058
      7       4.5303     -0.00000
      8       6.5318     -0.00000
      9       6.7311     -0.00000
     10      10.8412      0.00000
     11      10.8878      0.00000
     12      15.4836      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1985      1.00000
      2      -9.8025      1.00000
      3      -7.8269      1.00000
      4      -4.9351      1.00000
      5      -1.6748      1.00000
      6       2.3817      1.02173
      7       4.7074     -0.00000
      8       6.7044     -0.00000
      9       6.8998     -0.00000
     10      10.9783      0.00000
     11      11.0116      0.00000
     12      12.5832      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1985      1.00000
      2      -9.8025      1.00000
      3      -7.8269      1.00000
      4      -4.9351      1.00000
      5      -1.6748      1.00000
      6       2.3817      1.02173
      7       4.7074     -0.00000
      8       6.7044     -0.00000
      9       6.8998     -0.00000
     10      10.9783      0.00000
     11      11.0116      0.00000
     12      12.5832      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1985      1.00000
      2      -9.8025      1.00000
      3      -7.8269      1.00000
      4      -4.9351      1.00000
      5      -1.6748      1.00000
      6       2.3817      1.02173
      7       4.7074     -0.00000
      8       6.7044     -0.00000
      9       6.8998     -0.00000
     10      10.9783      0.00000
     11      11.0116      0.00000
     12      12.5832      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5743      1.00000
      2      -9.1757      1.00000
      3      -7.1967      1.00000
      4      -4.2937      1.00000
      5      -1.0491      1.00000
      6       2.9697     -0.03446
      7       5.2271     -0.00000
      8       7.1895     -0.00000
      9       7.3689     -0.00000
     10       9.0724      0.00000
     11      10.0689      0.00000
     12      11.4335      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5743      1.00000
      2      -9.1757      1.00000
      3      -7.1967      1.00000
      4      -4.2937      1.00000
      5      -1.0491      1.00000
      6       2.9697     -0.03446
      7       5.2271     -0.00000
      8       7.1895     -0.00000
      9       7.3689     -0.00000
     10       9.0724      0.00000
     11      10.0689      0.00000
     12      11.4335      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5743      1.00000
      2      -9.1757      1.00000
      3      -7.1967      1.00000
      4      -4.2937      1.00000
      5      -1.0491      1.00000
      6       2.9697     -0.03446
      7       5.2271     -0.00000
      8       7.1895     -0.00000
      9       7.3689     -0.00000
     10       9.0724      0.00000
     11      10.0689      0.00000
     12      11.4335      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5334      1.00000
      2      -8.1297      1.00000
      3      -6.1454      1.00000
      4      -3.2295      1.00000
      5      -0.0190      1.00000
      6       3.8110     -0.00000
      7       5.3688     -0.00000
      8       6.2456     -0.00000
      9       6.7436     -0.00000
     10       8.0988     -0.00000
     11       8.2403      0.00000
     12       8.6246      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5334      1.00000
      2      -8.1297      1.00000
      3      -6.1454      1.00000
      4      -3.2295      1.00000
      5      -0.0190      1.00000
      6       3.8110     -0.00000
      7       5.3688     -0.00000
      8       6.2456     -0.00000
      9       6.7436     -0.00000
     10       8.0988     -0.00000
     11       8.2403      0.00000
     12       8.6246      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5334      1.00000
      2      -8.1297      1.00000
      3      -6.1454      1.00000
      4      -3.2295      1.00000
      5      -0.0190      1.00000
      6       3.8110     -0.00000
      7       5.3688     -0.00000
      8       6.2456     -0.00000
      9       6.7436     -0.00000
     10       8.0988     -0.00000
     11       8.2403      0.00000
     12       8.6246      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0737      1.00000
      2      -6.6624      1.00000
      3      -4.6734      1.00000
      4      -1.7655      1.00000
      5       1.2085      1.00000
      6       2.1571      1.00035
      7       3.4641     -0.00000
      8       5.2380     -0.00000
      9       5.4455     -0.00000
     10       7.3868     -0.00000
     11       7.9166     -0.00000
     12       9.2719      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0737      1.00000
      2      -6.6624      1.00000
      3      -4.6734      1.00000
      4      -1.7655      1.00000
      5       1.2085      1.00000
      6       2.1571      1.00035
      7       3.4641     -0.00000
      8       5.2380     -0.00000
      9       5.4455     -0.00000
     10       7.3868     -0.00000
     11       7.9166     -0.00000
     12       9.2732      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0737      1.00000
      2      -6.6624      1.00000
      3      -4.6734      1.00000
      4      -1.7655      1.00000
      5       1.2085      1.00000
      6       2.1571      1.00035
      7       3.4641     -0.00000
      8       5.2380     -0.00000
      9       5.4455     -0.00000
     10       7.3868     -0.00000
     11       7.9166     -0.00000
     12       9.2720      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1916      1.00000
      2      -4.7734      1.00000
      3      -2.8014      1.00000
      4      -1.2346      1.00000
      5      -0.1835      1.00000
      6       0.7510      1.00000
      7       2.3810      1.02139
      8       3.3983     -0.00001
      9       5.1296     -0.00000
     10       6.9539     -0.00000
     11       7.9033     -0.00000
     12       8.9356      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1916      1.00000
      2      -4.7734      1.00000
      3      -2.8014      1.00000
      4      -1.2346      1.00000
      5      -0.1835      1.00000
      6       0.7510      1.00000
      7       2.3810      1.02139
      8       3.3983     -0.00001
      9       5.1296     -0.00000
     10       6.9539     -0.00000
     11       7.9033     -0.00000
     12       8.9355      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1916      1.00000
      2      -4.7734      1.00000
      3      -2.8014      1.00000
      4      -1.2346      1.00000
      5      -0.1835      1.00000
      6       0.7510      1.00000
      7       2.3810      1.02139
      8       3.3983     -0.00001
      9       5.1296     -0.00000
     10       6.9539     -0.00000
     11       7.9033     -0.00000
     12       8.9354      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9062      1.00000
      2      -3.8707      1.00000
      3      -2.5282      1.00000
      4      -2.4677      1.00000
      5      -0.8267      1.00000
      6       0.0372      1.00000
      7       2.4284      1.03176
      8       2.8069      0.13102
      9       5.2781     -0.00000
     10       5.7331     -0.00000
     11       8.5567      0.00000
     12       9.0763      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9062      1.00000
      2      -3.8707      1.00000
      3      -2.5282      1.00000
      4      -2.4677      1.00000
      5      -0.8267      1.00000
      6       0.0372      1.00000
      7       2.4284      1.03176
      8       2.8069      0.13102
      9       5.2781     -0.00000
     10       5.7331     -0.00000
     11       8.5567      0.00000
     12       9.0763      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9062      1.00000
      2      -3.8707      1.00000
      3      -2.5282      1.00000
      4      -2.4677      1.00000
      5      -0.8267      1.00000
      6       0.0372      1.00000
      7       2.4284      1.03176
      8       2.8069      0.13102
      9       5.2781     -0.00000
     10       5.7331     -0.00000
     11       8.5567      0.00000
     12       9.0762      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7824      1.00000
      2      -9.3847      1.00000
      3      -7.4068      1.00000
      4      -4.5073      1.00000
      5      -1.2572      1.00000
      6       2.7781      0.22136
      7       5.0569     -0.00000
      8       7.0418     -0.00000
      9       7.2247     -0.00000
     10      10.7045      0.00000
     11      10.7766      0.00000
     12      11.4140      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7824      1.00000
      2      -9.3847      1.00000
      3      -7.4068      1.00000
      4      -4.5073      1.00000
      5      -1.2572      1.00000
      6       2.7781      0.22136
      7       5.0569     -0.00000
      8       7.0418     -0.00000
      9       7.2247     -0.00000
     10      10.7045      0.00000
     11      10.7766      0.00000
     12      11.4167      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7824      1.00000
      2      -9.3847      1.00000
      3      -7.4068      1.00000
      4      -4.5073      1.00000
      5      -1.2572      1.00000
      6       2.7781      0.22136
      7       5.0569     -0.00000
      8       7.0418     -0.00000
      9       7.2247     -0.00000
     10      10.7045      0.00000
     11      10.7766      0.00000
     12      11.4136      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9499      1.00000
      2      -8.5483      1.00000
      3      -6.5660      1.00000
      4      -3.6542      1.00000
      5      -0.4276      1.00000
      6       3.5206     -0.00000
      7       5.7099     -0.00000
      8       7.1324     -0.00000
      9       7.7395     -0.00000
     10       8.1589     -0.00000
     11       8.5411      0.00000
     12       9.5342      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9499      1.00000
      2      -8.5483      1.00000
      3      -6.5660      1.00000
      4      -3.6542      1.00000
      5      -0.4276      1.00000
      6       3.5206     -0.00000
      7       5.7099     -0.00000
      8       7.1324     -0.00000
      9       7.7395     -0.00000
     10       8.1589     -0.00000
     11       8.5411      0.00000
     12       9.5342      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9499      1.00000
      2      -8.5483      1.00000
      3      -6.5660      1.00000
      4      -3.6542      1.00000
      5      -0.4276      1.00000
      6       3.5206     -0.00000
      7       5.7099     -0.00000
      8       7.1324     -0.00000
      9       7.7395     -0.00000
     10       8.1589     -0.00000
     11       8.5411      0.00000
     12       9.5342      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9499      1.00000
      2      -8.5483      1.00000
      3      -6.5660      1.00000
      4      -3.6542      1.00000
      5      -0.4276      1.00000
      6       3.5206     -0.00000
      7       5.7099     -0.00000
      8       7.1324     -0.00000
      9       7.7395     -0.00000
     10       8.1589     -0.00000
     11       8.5411      0.00000
     12       9.5342      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9499      1.00000
      2      -8.5483      1.00000
      3      -6.5660      1.00000
      4      -3.6542      1.00000
      5      -0.4276      1.00000
      6       3.5206     -0.00000
      7       5.7099     -0.00000
      8       7.1324     -0.00000
      9       7.7395     -0.00000
     10       8.1589     -0.00000
     11       8.5411      0.00000
     12       9.5342      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9499      1.00000
      2      -8.5483      1.00000
      3      -6.5660      1.00000
      4      -3.6542      1.00000
      5      -0.4276      1.00000
      6       3.5206     -0.00000
      7       5.7099     -0.00000
      8       7.1324     -0.00000
      9       7.7395     -0.00000
     10       8.1589     -0.00000
     11       8.5411      0.00000
     12       9.5342      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6997      1.00000
      2      -7.2916      1.00000
      3      -5.3039      1.00000
      4      -2.3852      1.00000
      5       0.7787      1.00000
      6       3.6175     -0.00000
      7       4.7588     -0.00000
      8       5.3627     -0.00000
      9       6.7213     -0.00000
     10       7.0859     -0.00000
     11       8.1837      0.00000
     12       8.9037      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6997      1.00000
      2      -7.2916      1.00000
      3      -5.3039      1.00000
      4      -2.3852      1.00000
      5       0.7787      1.00000
      6       3.6175     -0.00000
      7       4.7588     -0.00000
      8       5.3627     -0.00000
      9       6.7213     -0.00000
     10       7.0859     -0.00000
     11       8.1837      0.00000
     12       8.9037      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6997      1.00000
      2      -7.2916      1.00000
      3      -5.3039      1.00000
      4      -2.3852      1.00000
      5       0.7787      1.00000
      6       3.6175     -0.00000
      7       4.7588     -0.00000
      8       5.3627     -0.00000
      9       6.7213     -0.00000
     10       7.0859     -0.00000
     11       8.1837      0.00000
     12       8.9037      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6997      1.00000
      2      -7.2916      1.00000
      3      -5.3039      1.00000
      4      -2.3852      1.00000
      5       0.7787      1.00000
      6       3.6175     -0.00000
      7       4.7588     -0.00000
      8       5.3627     -0.00000
      9       6.7213     -0.00000
     10       7.0859     -0.00000
     11       8.1837      0.00000
     12       8.9037      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6997      1.00000
      2      -7.2916      1.00000
      3      -5.3039      1.00000
      4      -2.3852      1.00000
      5       0.7787      1.00000
      6       3.6175     -0.00000
      7       4.7588     -0.00000
      8       5.3627     -0.00000
      9       6.7213     -0.00000
     10       7.0859     -0.00000
     11       8.1837      0.00000
     12       8.9037      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6997      1.00000
      2      -7.2916      1.00000
      3      -5.3039      1.00000
      4      -2.3852      1.00000
      5       0.7787      1.00000
      6       3.6175     -0.00000
      7       4.7588     -0.00000
      8       5.3627     -0.00000
      9       6.7213     -0.00000
     10       7.0859     -0.00000
     11       8.1837      0.00000
     12       8.9037      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0289      1.00000
      2      -5.6126      1.00000
      3      -3.6258      1.00000
      4      -0.7946      1.00000
      5       0.4924      1.00000
      6       1.9319      1.00000
      7       2.7146      0.47321
      8       3.9507     -0.00000
      9       6.0720     -0.00000
     10       6.6600     -0.00000
     11       7.6073     -0.00000
     12       8.3175      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0289      1.00000
      2      -5.6126      1.00000
      3      -3.6258      1.00000
      4      -0.7946      1.00000
      5       0.4924      1.00000
      6       1.9319      1.00000
      7       2.7146      0.47321
      8       3.9507     -0.00000
      9       6.0720     -0.00000
     10       6.6600     -0.00000
     11       7.6073     -0.00000
     12       8.3175      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0289      1.00000
      2      -5.6126      1.00000
      3      -3.6258      1.00000
      4      -0.7946      1.00000
      5       0.4924      1.00000
      6       1.9319      1.00000
      7       2.7146      0.47321
      8       3.9507     -0.00000
      9       6.0720     -0.00000
     10       6.6600     -0.00000
     11       7.6073     -0.00000
     12       8.3175      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0289      1.00000
      2      -5.6126      1.00000
      3      -3.6258      1.00000
      4      -0.7946      1.00000
      5       0.4924      1.00000
      6       1.9319      1.00000
      7       2.7146      0.47321
      8       3.9507     -0.00000
      9       6.0720     -0.00000
     10       6.6600     -0.00000
     11       7.6073     -0.00000
     12       8.3175      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0289      1.00000
      2      -5.6126      1.00000
      3      -3.6258      1.00000
      4      -0.7946      1.00000
      5       0.4924      1.00000
      6       1.9319      1.00000
      7       2.7146      0.47321
      8       3.9507     -0.00000
      9       6.0720     -0.00000
     10       6.6600     -0.00000
     11       7.6073     -0.00000
     12       8.3175      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0289      1.00000
      2      -5.6126      1.00000
      3      -3.6258      1.00000
      4      -0.7946      1.00000
      5       0.4924      1.00000
      6       1.9319      1.00000
      7       2.7146      0.47321
      8       3.9507     -0.00000
      9       6.0720     -0.00000
     10       6.6600     -0.00000
     11       7.6073     -0.00000
     12       8.3175      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9348      1.00000
      2      -3.5191      1.00000
      3      -2.4332      1.00000
      4      -1.6693      1.00000
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      8       3.9568     -0.00000
      9       4.5248     -0.00000
     10       6.7184     -0.00000
     11       7.1563     -0.00000
     12       8.0747     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9348      1.00000
      2      -3.5191      1.00000
      3      -2.4332      1.00000
      4      -1.6693      1.00000
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      8       3.9568     -0.00000
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     10       6.7184     -0.00000
     11       7.1563     -0.00000
     12       8.0747     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9348      1.00000
      2      -3.5191      1.00000
      3      -2.4332      1.00000
      4      -1.6693      1.00000
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      8       3.9568     -0.00000
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     10       6.7184     -0.00000
     11       7.1563     -0.00000
     12       8.0747     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9348      1.00000
      2      -3.5191      1.00000
      3      -2.4332      1.00000
      4      -1.6693      1.00000
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      6       0.9846      1.00000
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      8       3.9568     -0.00000
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     10       6.7184     -0.00000
     11       7.1563     -0.00000
     12       8.0747     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9348      1.00000
      2      -3.5191      1.00000
      3      -2.4332      1.00000
      4      -1.6693      1.00000
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      6       0.9846      1.00000
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      8       3.9568     -0.00000
      9       4.5248     -0.00000
     10       6.7184     -0.00000
     11       7.1563     -0.00000
     12       8.0747     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9348      1.00000
      2      -3.5191      1.00000
      3      -2.4332      1.00000
      4      -1.6693      1.00000
      5      -0.9187      1.00000
      6       0.9846      1.00000
      7       1.7514      1.00000
      8       3.9568     -0.00000
      9       4.5248     -0.00000
     10       6.7184     -0.00000
     11       7.1563     -0.00000
     12       8.0747     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9083      1.00000
      2      -7.5012      1.00000
      3      -5.5142      1.00000
      4      -2.5945      1.00000
      5       0.5909      1.00000
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      7       5.6999     -0.00000
      8       6.1559     -0.00000
      9       6.8376     -0.00000
     10       7.1870     -0.00000
     11       7.3230     -0.00000
     12       8.7085      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.9083      1.00000
      2      -7.5012      1.00000
      3      -5.5142      1.00000
      4      -2.5945      1.00000
      5       0.5909      1.00000
      6       4.2877     -0.00000
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      8       6.1559     -0.00000
      9       6.8376     -0.00000
     10       7.1870     -0.00000
     11       7.3230     -0.00000
     12       8.7085      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9083      1.00000
      2      -7.5012      1.00000
      3      -5.5142      1.00000
      4      -2.5945      1.00000
      5       0.5909      1.00000
      6       4.2877     -0.00000
      7       5.6999     -0.00000
      8       6.1559     -0.00000
      9       6.8376     -0.00000
     10       7.1870     -0.00000
     11       7.3230     -0.00000
     12       8.7085      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4472      1.00000
      2      -6.0324      1.00000
      3      -4.0430      1.00000
      4      -1.1440      1.00000
      5       1.7912      1.00000
      6       2.7446      0.34541
      7       4.0345     -0.00000
      8       4.7809     -0.00000
      9       5.6825     -0.00000
     10       5.9796     -0.00000
     11       6.6595     -0.00000
     12       7.7852     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4472      1.00000
      2      -6.0324      1.00000
      3      -4.0430      1.00000
      4      -1.1440      1.00000
      5       1.7912      1.00000
      6       2.7446      0.34541
      7       4.0345     -0.00000
      8       4.7809     -0.00000
      9       5.6825     -0.00000
     10       5.9796     -0.00000
     11       6.6595     -0.00000
     12       7.7852     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4472      1.00000
      2      -6.0324      1.00000
      3      -4.0430      1.00000
      4      -1.1440      1.00000
      5       1.7912      1.00000
      6       2.7446      0.34541
      7       4.0345     -0.00000
      8       4.7809     -0.00000
      9       5.6825     -0.00000
     10       5.9796     -0.00000
     11       6.6595     -0.00000
     12       7.7852     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4472      1.00000
      2      -6.0324      1.00000
      3      -4.0430      1.00000
      4      -1.1440      1.00000
      5       1.7912      1.00000
      6       2.7446      0.34541
      7       4.0345     -0.00000
      8       4.7809     -0.00000
      9       5.6825     -0.00000
     10       5.9796     -0.00000
     11       6.6595     -0.00000
     12       7.7852     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4472      1.00000
      2      -6.0324      1.00000
      3      -4.0430      1.00000
      4      -1.1440      1.00000
      5       1.7912      1.00000
      6       2.7446      0.34541
      7       4.0345     -0.00000
      8       4.7809     -0.00000
      9       5.6825     -0.00000
     10       5.9796     -0.00000
     11       6.6595     -0.00000
     12       7.7852     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4472      1.00000
      2      -6.0324      1.00000
      3      -4.0430      1.00000
      4      -1.1440      1.00000
      5       1.7912      1.00000
      6       2.7446      0.34541
      7       4.0345     -0.00000
      8       4.7809     -0.00000
      9       5.6825     -0.00000
     10       5.9796     -0.00000
     11       6.6595     -0.00000
     12       7.7852     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5636      1.00000
      2      -4.1432      1.00000
      3      -2.1784      1.00000
      4      -0.6192      1.00000
      5       0.4161      1.00000
      6       1.3474      1.00000
      7       2.9287     -0.03272
      8       3.7634     -0.00000
      9       4.4548     -0.00000
     10       5.4397     -0.00000
     11       6.2206     -0.00000
     12       7.6447     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5636      1.00000
      2      -4.1432      1.00000
      3      -2.1784      1.00000
      4      -0.6192      1.00000
      5       0.4161      1.00000
      6       1.3474      1.00000
      7       2.9287     -0.03272
      8       3.7634     -0.00000
      9       4.4548     -0.00000
     10       5.4397     -0.00000
     11       6.2206     -0.00000
     12       7.6447     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5636      1.00000
      2      -4.1432      1.00000
      3      -2.1784      1.00000
      4      -0.6192      1.00000
      5       0.4161      1.00000
      6       1.3474      1.00000
      7       2.9287     -0.03272
      8       3.7634     -0.00000
      9       4.4548     -0.00000
     10       5.4398     -0.00000
     11       6.2206     -0.00000
     12       7.6447     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5636      1.00000
      2      -4.1432      1.00000
      3      -2.1784      1.00000
      4      -0.6192      1.00000
      5       0.4161      1.00000
      6       1.3474      1.00000
      7       2.9287     -0.03272
      8       3.7634     -0.00000
      9       4.4548     -0.00000
     10       5.4398     -0.00000
     11       6.2206     -0.00000
     12       7.6447     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5636      1.00000
      2      -4.1432      1.00000
      3      -2.1784      1.00000
      4      -0.6192      1.00000
      5       0.4161      1.00000
      6       1.3474      1.00000
      7       2.9287     -0.03272
      8       3.7634     -0.00000
      9       4.4548     -0.00000
     10       5.4397     -0.00000
     11       6.2206     -0.00000
     12       7.6447     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5636      1.00000
      2      -4.1432      1.00000
      3      -2.1784      1.00000
      4      -0.6192      1.00000
      5       0.4161      1.00000
      6       1.3474      1.00000
      7       2.9287     -0.03272
      8       3.7634     -0.00000
      9       4.4548     -0.00000
     10       5.4397     -0.00000
     11       6.2206     -0.00000
     12       7.6447     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2819      1.00000
      2      -3.2407      1.00000
      3      -1.8960      1.00000
      4      -1.8538      1.00000
      5      -0.2274      1.00000
      6       0.6584      1.00000
      7       2.9169     -0.02897
      8       3.1535     -0.00352
      9       4.2975     -0.00000
     10       5.6242     -0.00000
     11       5.9975     -0.00000
     12       6.4734     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2819      1.00000
      2      -3.2407      1.00000
      3      -1.8960      1.00000
      4      -1.8538      1.00000
      5      -0.2274      1.00000
      6       0.6584      1.00000
      7       2.9169     -0.02897
      8       3.1535     -0.00352
      9       4.2975     -0.00000
     10       5.6242     -0.00000
     11       5.9975     -0.00000
     12       6.4734     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2819      1.00000
      2      -3.2407      1.00000
      3      -1.8960      1.00000
      4      -1.8538      1.00000
      5      -0.2274      1.00000
      6       0.6584      1.00000
      7       2.9169     -0.02897
      8       3.1535     -0.00352
      9       4.2975     -0.00000
     10       5.6242     -0.00000
     11       5.9975     -0.00000
     12       6.4734     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7733      1.00000
      2      -4.3524      1.00000
      3      -2.3766      1.00000
      4       0.3551      1.00000
      5       1.5423      1.00000
      6       1.8352      1.00000
      7       3.0031     -0.02891
      8       3.2922     -0.00015
      9       4.0402     -0.00000
     10       4.7927     -0.00000
     11       5.6257     -0.00000
     12       7.3507     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7733      1.00000
      2      -4.3524      1.00000
      3      -2.3766      1.00000
      4       0.3551      1.00000
      5       1.5423      1.00000
      6       1.8352      1.00000
      7       3.0031     -0.02891
      8       3.2922     -0.00015
      9       4.0402     -0.00000
     10       4.7927     -0.00000
     11       5.6257     -0.00000
     12       7.3507     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7733      1.00000
      2      -4.3524      1.00000
      3      -2.3766      1.00000
      4       0.3551      1.00000
      5       1.5423      1.00000
      6       1.8352      1.00000
      7       3.0031     -0.02891
      8       3.2922     -0.00015
      9       4.0402     -0.00000
     10       4.7927     -0.00000
     11       5.6257     -0.00000
     12       7.3507     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6788      1.00000
      2      -2.2679      1.00000
      3      -1.1886      1.00000
      4      -0.4638      1.00000
      5       0.3009      1.00000
      6       1.2044      1.00000
      7       2.1253      1.00015
      8       2.2934      1.00623
      9       3.5580     -0.00000
     10       4.8104     -0.00000
     11       5.5114     -0.00000
     12       5.7789     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6788      1.00000
      2      -2.2679      1.00000
      3      -1.1886      1.00000
      4      -0.4638      1.00000
      5       0.3009      1.00000
      6       1.2044      1.00000
      7       2.1253      1.00015
      8       2.2934      1.00623
      9       3.5580     -0.00000
     10       4.8104     -0.00000
     11       5.5114     -0.00000
     12       5.7789     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6788      1.00000
      2      -2.2679      1.00000
      3      -1.1886      1.00000
      4      -0.4638      1.00000
      5       0.3009      1.00000
      6       1.2044      1.00000
      7       2.1253      1.00015
      8       2.2934      1.00623
      9       3.5580     -0.00000
     10       4.8104     -0.00000
     11       5.5114     -0.00000
     12       5.7789     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6788      1.00000
      2      -2.2679      1.00000
      3      -1.1886      1.00000
      4      -0.4638      1.00000
      5       0.3009      1.00000
      6       1.2044      1.00000
      7       2.1253      1.00015
      8       2.2934      1.00623
      9       3.5580     -0.00000
     10       4.8104     -0.00000
     11       5.5114     -0.00000
     12       5.7789     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6788      1.00000
      2      -2.2679      1.00000
      3      -1.1886      1.00000
      4      -0.4638      1.00000
      5       0.3009      1.00000
      6       1.2044      1.00000
      7       2.1253      1.00015
      8       2.2934      1.00623
      9       3.5580     -0.00000
     10       4.8104     -0.00000
     11       5.5114     -0.00000
     12       5.7789     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6788      1.00000
      2      -2.2679      1.00000
      3      -1.1886      1.00000
      4      -0.4638      1.00000
      5       0.3009      1.00000
      6       1.2044      1.00000
      7       2.1253      1.00015
      8       2.2934      1.00623
      9       3.5580     -0.00000
     10       4.8104     -0.00000
     11       5.5114     -0.00000
     12       5.7789     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4417      1.00000
      2      -1.3659      1.00000
      3      -1.3654      1.00000
      4      -0.0785      1.00000
      5      -0.0710      1.00000
      6      -0.0316      1.00000
      7       1.6566      1.00000
      8       1.6613      1.00000
      9       3.1409     -0.00456
     10       4.9378     -0.00000
     11       5.3290     -0.00000
     12       5.3294     -0.00000
 Fermi energy:         2.7091080629

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4065      1.00000
      2     -10.0114      1.00000
      3      -8.0370      1.00000
      4      -5.1494      1.00000
      5      -1.8842      1.00000
      6       2.1774      1.00058
      7       4.5303     -0.00000
      8       6.5318     -0.00000
      9       6.7311     -0.00000
     10      10.8412      0.00000
     11      10.8878      0.00000
     12      15.4823      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1985      1.00000
      2      -9.8025      1.00000
      3      -7.8269      1.00000
      4      -4.9351      1.00000
      5      -1.6748      1.00000
      6       2.3817      1.02173
      7       4.7074     -0.00000
      8       6.7044     -0.00000
      9       6.8998     -0.00000
     10      10.9783      0.00000
     11      11.0116      0.00000
     12      12.5832      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1985      1.00000
      2      -9.8025      1.00000
      3      -7.8269      1.00000
      4      -4.9351      1.00000
      5      -1.6748      1.00000
      6       2.3817      1.02173
      7       4.7074     -0.00000
      8       6.7044     -0.00000
      9       6.8998     -0.00000
     10      10.9783      0.00000
     11      11.0116      0.00000
     12      12.5832      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.1985      1.00000
      2      -9.8025      1.00000
      3      -7.8269      1.00000
      4      -4.9351      1.00000
      5      -1.6748      1.00000
      6       2.3817      1.02173
      7       4.7074     -0.00000
      8       6.7044     -0.00000
      9       6.8998     -0.00000
     10      10.9783      0.00000
     11      11.0116      0.00000
     12      12.5832      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5743      1.00000
      2      -9.1757      1.00000
      3      -7.1967      1.00000
      4      -4.2937      1.00000
      5      -1.0491      1.00000
      6       2.9697     -0.03446
      7       5.2271     -0.00000
      8       7.1895     -0.00000
      9       7.3689     -0.00000
     10       9.0724      0.00000
     11      10.0689      0.00000
     12      11.4335      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5743      1.00000
      2      -9.1757      1.00000
      3      -7.1967      1.00000
      4      -4.2937      1.00000
      5      -1.0491      1.00000
      6       2.9697     -0.03446
      7       5.2271     -0.00000
      8       7.1895     -0.00000
      9       7.3689     -0.00000
     10       9.0724      0.00000
     11      10.0689      0.00000
     12      11.4335      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5743      1.00000
      2      -9.1757      1.00000
      3      -7.1967      1.00000
      4      -4.2937      1.00000
      5      -1.0491      1.00000
      6       2.9697     -0.03446
      7       5.2271     -0.00000
      8       7.1895     -0.00000
      9       7.3689     -0.00000
     10       9.0724      0.00000
     11      10.0689      0.00000
     12      11.4335      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5334      1.00000
      2      -8.1297      1.00000
      3      -6.1454      1.00000
      4      -3.2295      1.00000
      5      -0.0190      1.00000
      6       3.8110     -0.00000
      7       5.3688     -0.00000
      8       6.2456     -0.00000
      9       6.7436     -0.00000
     10       8.0988     -0.00000
     11       8.2403      0.00000
     12       8.6246      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5334      1.00000
      2      -8.1297      1.00000
      3      -6.1454      1.00000
      4      -3.2295      1.00000
      5      -0.0190      1.00000
      6       3.8110     -0.00000
      7       5.3688     -0.00000
      8       6.2456     -0.00000
      9       6.7436     -0.00000
     10       8.0988     -0.00000
     11       8.2403      0.00000
     12       8.6246      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5334      1.00000
      2      -8.1297      1.00000
      3      -6.1454      1.00000
      4      -3.2295      1.00000
      5      -0.0190      1.00000
      6       3.8110     -0.00000
      7       5.3688     -0.00000
      8       6.2456     -0.00000
      9       6.7436     -0.00000
     10       8.0988     -0.00000
     11       8.2403      0.00000
     12       8.6246      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0737      1.00000
      2      -6.6624      1.00000
      3      -4.6734      1.00000
      4      -1.7655      1.00000
      5       1.2085      1.00000
      6       2.1571      1.00035
      7       3.4641     -0.00000
      8       5.2380     -0.00000
      9       5.4455     -0.00000
     10       7.3868     -0.00000
     11       7.9166     -0.00000
     12       9.2718      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0737      1.00000
      2      -6.6624      1.00000
      3      -4.6734      1.00000
      4      -1.7655      1.00000
      5       1.2085      1.00000
      6       2.1571      1.00035
      7       3.4641     -0.00000
      8       5.2380     -0.00000
      9       5.4455     -0.00000
     10       7.3868     -0.00000
     11       7.9166     -0.00000
     12       9.2719      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0737      1.00000
      2      -6.6624      1.00000
      3      -4.6734      1.00000
      4      -1.7655      1.00000
      5       1.2085      1.00000
      6       2.1571      1.00035
      7       3.4641     -0.00000
      8       5.2380     -0.00000
      9       5.4455     -0.00000
     10       7.3868     -0.00000
     11       7.9166     -0.00000
     12       9.2721      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1916      1.00000
      2      -4.7734      1.00000
      3      -2.8014      1.00000
      4      -1.2346      1.00000
      5      -0.1835      1.00000
      6       0.7510      1.00000
      7       2.3810      1.02139
      8       3.3983     -0.00001
      9       5.1296     -0.00000
     10       6.9539     -0.00000
     11       7.9033     -0.00000
     12       8.9355      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1916      1.00000
      2      -4.7734      1.00000
      3      -2.8014      1.00000
      4      -1.2346      1.00000
      5      -0.1835      1.00000
      6       0.7510      1.00000
      7       2.3810      1.02139
      8       3.3983     -0.00001
      9       5.1296     -0.00000
     10       6.9539     -0.00000
     11       7.9033     -0.00000
     12       8.9354      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1916      1.00000
      2      -4.7734      1.00000
      3      -2.8014      1.00000
      4      -1.2346      1.00000
      5      -0.1835      1.00000
      6       0.7510      1.00000
      7       2.3810      1.02139
      8       3.3983     -0.00001
      9       5.1296     -0.00000
     10       6.9539     -0.00000
     11       7.9033     -0.00000
     12       8.9354      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9062      1.00000
      2      -3.8707      1.00000
      3      -2.5282      1.00000
      4      -2.4677      1.00000
      5      -0.8267      1.00000
      6       0.0372      1.00000
      7       2.4284      1.03176
      8       2.8069      0.13102
      9       5.2781     -0.00000
     10       5.7331     -0.00000
     11       8.5567      0.00000
     12       9.0762      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9062      1.00000
      2      -3.8707      1.00000
      3      -2.5282      1.00000
      4      -2.4677      1.00000
      5      -0.8267      1.00000
      6       0.0372      1.00000
      7       2.4284      1.03176
      8       2.8069      0.13102
      9       5.2781     -0.00000
     10       5.7331     -0.00000
     11       8.5567      0.00000
     12       9.0762      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9062      1.00000
      2      -3.8707      1.00000
      3      -2.5282      1.00000
      4      -2.4677      1.00000
      5      -0.8267      1.00000
      6       0.0372      1.00000
      7       2.4284      1.03176
      8       2.8069      0.13102
      9       5.2781     -0.00000
     10       5.7331     -0.00000
     11       8.5567      0.00000
     12       9.0762      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7824      1.00000
      2      -9.3847      1.00000
      3      -7.4068      1.00000
      4      -4.5073      1.00000
      5      -1.2572      1.00000
      6       2.7781      0.22136
      7       5.0569     -0.00000
      8       7.0418     -0.00000
      9       7.2247     -0.00000
     10      10.7045      0.00000
     11      10.7766      0.00000
     12      11.4150      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7824      1.00000
      2      -9.3847      1.00000
      3      -7.4068      1.00000
      4      -4.5073      1.00000
      5      -1.2572      1.00000
      6       2.7781      0.22136
      7       5.0569     -0.00000
      8       7.0418     -0.00000
      9       7.2247     -0.00000
     10      10.7045      0.00000
     11      10.7766      0.00000
     12      11.4145      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7824      1.00000
      2      -9.3847      1.00000
      3      -7.4068      1.00000
      4      -4.5073      1.00000
      5      -1.2572      1.00000
      6       2.7781      0.22136
      7       5.0569     -0.00000
      8       7.0418     -0.00000
      9       7.2247     -0.00000
     10      10.7045      0.00000
     11      10.7766      0.00000
     12      11.4176      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9499      1.00000
      2      -8.5483      1.00000
      3      -6.5660      1.00000
      4      -3.6542      1.00000
      5      -0.4276      1.00000
      6       3.5206     -0.00000
      7       5.7099     -0.00000
      8       7.1324     -0.00000
      9       7.7395     -0.00000
     10       8.1589     -0.00000
     11       8.5411      0.00000
     12       9.5342      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9499      1.00000
      2      -8.5483      1.00000
      3      -6.5660      1.00000
      4      -3.6542      1.00000
      5      -0.4276      1.00000
      6       3.5206     -0.00000
      7       5.7099     -0.00000
      8       7.1324     -0.00000
      9       7.7395     -0.00000
     10       8.1589     -0.00000
     11       8.5411      0.00000
     12       9.5342      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9499      1.00000
      2      -8.5483      1.00000
      3      -6.5660      1.00000
      4      -3.6542      1.00000
      5      -0.4276      1.00000
      6       3.5206     -0.00000
      7       5.7099     -0.00000
      8       7.1324     -0.00000
      9       7.7395     -0.00000
     10       8.1589     -0.00000
     11       8.5411      0.00000
     12       9.5342      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9499      1.00000
      2      -8.5483      1.00000
      3      -6.5660      1.00000
      4      -3.6542      1.00000
      5      -0.4276      1.00000
      6       3.5206     -0.00000
      7       5.7099     -0.00000
      8       7.1324     -0.00000
      9       7.7395     -0.00000
     10       8.1589     -0.00000
     11       8.5411      0.00000
     12       9.5342      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9499      1.00000
      2      -8.5483      1.00000
      3      -6.5660      1.00000
      4      -3.6542      1.00000
      5      -0.4276      1.00000
      6       3.5206     -0.00000
      7       5.7099     -0.00000
      8       7.1324     -0.00000
      9       7.7395     -0.00000
     10       8.1589     -0.00000
     11       8.5411      0.00000
     12       9.5342      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9499      1.00000
      2      -8.5483      1.00000
      3      -6.5660      1.00000
      4      -3.6542      1.00000
      5      -0.4276      1.00000
      6       3.5206     -0.00000
      7       5.7099     -0.00000
      8       7.1324     -0.00000
      9       7.7395     -0.00000
     10       8.1589     -0.00000
     11       8.5411      0.00000
     12       9.5342      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6997      1.00000
      2      -7.2916      1.00000
      3      -5.3039      1.00000
      4      -2.3852      1.00000
      5       0.7787      1.00000
      6       3.6175     -0.00000
      7       4.7588     -0.00000
      8       5.3627     -0.00000
      9       6.7213     -0.00000
     10       7.0859     -0.00000
     11       8.1837      0.00000
     12       8.9029      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6997      1.00000
      2      -7.2916      1.00000
      3      -5.3039      1.00000
      4      -2.3852      1.00000
      5       0.7787      1.00000
      6       3.6175     -0.00000
      7       4.7588     -0.00000
      8       5.3627     -0.00000
      9       6.7213     -0.00000
     10       7.0859     -0.00000
     11       8.1837      0.00000
     12       8.9029      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6997      1.00000
      2      -7.2916      1.00000
      3      -5.3039      1.00000
      4      -2.3852      1.00000
      5       0.7787      1.00000
      6       3.6175     -0.00000
      7       4.7588     -0.00000
      8       5.3627     -0.00000
      9       6.7213     -0.00000
     10       7.0859     -0.00000
     11       8.1837      0.00000
     12       8.9029      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.6997      1.00000
      2      -7.2916      1.00000
      3      -5.3039      1.00000
      4      -2.3852      1.00000
      5       0.7787      1.00000
      6       3.6175     -0.00000
      7       4.7588     -0.00000
      8       5.3627     -0.00000
      9       6.7213     -0.00000
     10       7.0859     -0.00000
     11       8.1837      0.00000
     12       8.9029      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.6997      1.00000
      2      -7.2916      1.00000
      3      -5.3039      1.00000
      4      -2.3852      1.00000
      5       0.7787      1.00000
      6       3.6175     -0.00000
      7       4.7588     -0.00000
      8       5.3627     -0.00000
      9       6.7213     -0.00000
     10       7.0859     -0.00000
     11       8.1837      0.00000
     12       8.9029      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.6997      1.00000
      2      -7.2916      1.00000
      3      -5.3039      1.00000
      4      -2.3852      1.00000
      5       0.7787      1.00000
      6       3.6175     -0.00000
      7       4.7588     -0.00000
      8       5.3627     -0.00000
      9       6.7213     -0.00000
     10       7.0859     -0.00000
     11       8.1837      0.00000
     12       8.9029      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0289      1.00000
      2      -5.6126      1.00000
      3      -3.6258      1.00000
      4      -0.7946      1.00000
      5       0.4924      1.00000
      6       1.9319      1.00000
      7       2.7146      0.47321
      8       3.9507     -0.00000
      9       6.0720     -0.00000
     10       6.6600     -0.00000
     11       7.6073     -0.00000
     12       8.3175      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0289      1.00000
      2      -5.6126      1.00000
      3      -3.6258      1.00000
      4      -0.7946      1.00000
      5       0.4924      1.00000
      6       1.9319      1.00000
      7       2.7146      0.47321
      8       3.9507     -0.00000
      9       6.0720     -0.00000
     10       6.6600     -0.00000
     11       7.6073     -0.00000
     12       8.3175      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0289      1.00000
      2      -5.6126      1.00000
      3      -3.6258      1.00000
      4      -0.7946      1.00000
      5       0.4924      1.00000
      6       1.9319      1.00000
      7       2.7146      0.47321
      8       3.9507     -0.00000
      9       6.0720     -0.00000
     10       6.6600     -0.00000
     11       7.6073     -0.00000
     12       8.3175      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0289      1.00000
      2      -5.6126      1.00000
      3      -3.6258      1.00000
      4      -0.7946      1.00000
      5       0.4924      1.00000
      6       1.9319      1.00000
      7       2.7146      0.47321
      8       3.9507     -0.00000
      9       6.0720     -0.00000
     10       6.6600     -0.00000
     11       7.6073     -0.00000
     12       8.3175      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0289      1.00000
      2      -5.6126      1.00000
      3      -3.6258      1.00000
      4      -0.7946      1.00000
      5       0.4924      1.00000
      6       1.9319      1.00000
      7       2.7146      0.47321
      8       3.9507     -0.00000
      9       6.0720     -0.00000
     10       6.6600     -0.00000
     11       7.6073     -0.00000
     12       8.3175      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0289      1.00000
      2      -5.6126      1.00000
      3      -3.6258      1.00000
      4      -0.7946      1.00000
      5       0.4924      1.00000
      6       1.9319      1.00000
      7       2.7146      0.47321
      8       3.9507     -0.00000
      9       6.0720     -0.00000
     10       6.6600     -0.00000
     11       7.6073     -0.00000
     12       8.3175      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9348      1.00000
      2      -3.5191      1.00000
      3      -2.4332      1.00000
      4      -1.6693      1.00000
      5      -0.9187      1.00000
      6       0.9846      1.00000
      7       1.7514      1.00000
      8       3.9568     -0.00000
      9       4.5248     -0.00000
     10       6.7184     -0.00000
     11       7.1563     -0.00000
     12       8.0747     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9348      1.00000
      2      -3.5191      1.00000
      3      -2.4332      1.00000
      4      -1.6693      1.00000
      5      -0.9187      1.00000
      6       0.9846      1.00000
      7       1.7514      1.00000
      8       3.9568     -0.00000
      9       4.5248     -0.00000
     10       6.7184     -0.00000
     11       7.1563     -0.00000
     12       8.0747     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9348      1.00000
      2      -3.5191      1.00000
      3      -2.4332      1.00000
      4      -1.6693      1.00000
      5      -0.9187      1.00000
      6       0.9846      1.00000
      7       1.7514      1.00000
      8       3.9568     -0.00000
      9       4.5248     -0.00000
     10       6.7184     -0.00000
     11       7.1563     -0.00000
     12       8.0747     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9348      1.00000
      2      -3.5191      1.00000
      3      -2.4332      1.00000
      4      -1.6693      1.00000
      5      -0.9187      1.00000
      6       0.9846      1.00000
      7       1.7514      1.00000
      8       3.9568     -0.00000
      9       4.5248     -0.00000
     10       6.7184     -0.00000
     11       7.1563     -0.00000
     12       8.0747     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9348      1.00000
      2      -3.5191      1.00000
      3      -2.4332      1.00000
      4      -1.6693      1.00000
      5      -0.9187      1.00000
      6       0.9846      1.00000
      7       1.7514      1.00000
      8       3.9568     -0.00000
      9       4.5248     -0.00000
     10       6.7184     -0.00000
     11       7.1563     -0.00000
     12       8.0747     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9348      1.00000
      2      -3.5191      1.00000
      3      -2.4332      1.00000
      4      -1.6693      1.00000
      5      -0.9187      1.00000
      6       0.9846      1.00000
      7       1.7514      1.00000
      8       3.9568     -0.00000
      9       4.5248     -0.00000
     10       6.7184     -0.00000
     11       7.1563     -0.00000
     12       8.0747     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9083      1.00000
      2      -7.5012      1.00000
      3      -5.5142      1.00000
      4      -2.5945      1.00000
      5       0.5909      1.00000
      6       4.2877     -0.00000
      7       5.6999     -0.00000
      8       6.1559     -0.00000
      9       6.8376     -0.00000
     10       7.1870     -0.00000
     11       7.3230     -0.00000
     12       8.7085      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.9083      1.00000
      2      -7.5012      1.00000
      3      -5.5142      1.00000
      4      -2.5945      1.00000
      5       0.5909      1.00000
      6       4.2877     -0.00000
      7       5.6999     -0.00000
      8       6.1559     -0.00000
      9       6.8376     -0.00000
     10       7.1870     -0.00000
     11       7.3230     -0.00000
     12       8.7085      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9083      1.00000
      2      -7.5012      1.00000
      3      -5.5142      1.00000
      4      -2.5945      1.00000
      5       0.5909      1.00000
      6       4.2877     -0.00000
      7       5.6999     -0.00000
      8       6.1559     -0.00000
      9       6.8376     -0.00000
     10       7.1870     -0.00000
     11       7.3230     -0.00000
     12       8.7085      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4472      1.00000
      2      -6.0324      1.00000
      3      -4.0430      1.00000
      4      -1.1440      1.00000
      5       1.7912      1.00000
      6       2.7446      0.34541
      7       4.0345     -0.00000
      8       4.7809     -0.00000
      9       5.6825     -0.00000
     10       5.9796     -0.00000
     11       6.6595     -0.00000
     12       7.7852     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4472      1.00000
      2      -6.0324      1.00000
      3      -4.0430      1.00000
      4      -1.1440      1.00000
      5       1.7912      1.00000
      6       2.7446      0.34541
      7       4.0345     -0.00000
      8       4.7809     -0.00000
      9       5.6825     -0.00000
     10       5.9796     -0.00000
     11       6.6595     -0.00000
     12       7.7852     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4472      1.00000
      2      -6.0324      1.00000
      3      -4.0430      1.00000
      4      -1.1440      1.00000
      5       1.7912      1.00000
      6       2.7446      0.34541
      7       4.0345     -0.00000
      8       4.7809     -0.00000
      9       5.6825     -0.00000
     10       5.9796     -0.00000
     11       6.6595     -0.00000
     12       7.7852     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4472      1.00000
      2      -6.0324      1.00000
      3      -4.0430      1.00000
      4      -1.1440      1.00000
      5       1.7912      1.00000
      6       2.7446      0.34541
      7       4.0345     -0.00000
      8       4.7809     -0.00000
      9       5.6825     -0.00000
     10       5.9796     -0.00000
     11       6.6595     -0.00000
     12       7.7852     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4472      1.00000
      2      -6.0324      1.00000
      3      -4.0430      1.00000
      4      -1.1440      1.00000
      5       1.7912      1.00000
      6       2.7446      0.34541
      7       4.0345     -0.00000
      8       4.7809     -0.00000
      9       5.6825     -0.00000
     10       5.9796     -0.00000
     11       6.6595     -0.00000
     12       7.7852     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4472      1.00000
      2      -6.0324      1.00000
      3      -4.0430      1.00000
      4      -1.1440      1.00000
      5       1.7912      1.00000
      6       2.7446      0.34541
      7       4.0345     -0.00000
      8       4.7809     -0.00000
      9       5.6825     -0.00000
     10       5.9796     -0.00000
     11       6.6595     -0.00000
     12       7.7852     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5636      1.00000
      2      -4.1432      1.00000
      3      -2.1784      1.00000
      4      -0.6192      1.00000
      5       0.4161      1.00000
      6       1.3474      1.00000
      7       2.9287     -0.03272
      8       3.7634     -0.00000
      9       4.4548     -0.00000
     10       5.4397     -0.00000
     11       6.2206     -0.00000
     12       7.6447     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5636      1.00000
      2      -4.1432      1.00000
      3      -2.1784      1.00000
      4      -0.6192      1.00000
      5       0.4161      1.00000
      6       1.3474      1.00000
      7       2.9287     -0.03272
      8       3.7634     -0.00000
      9       4.4548     -0.00000
     10       5.4397     -0.00000
     11       6.2206     -0.00000
     12       7.6448     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5636      1.00000
      2      -4.1432      1.00000
      3      -2.1784      1.00000
      4      -0.6192      1.00000
      5       0.4161      1.00000
      6       1.3474      1.00000
      7       2.9287     -0.03272
      8       3.7634     -0.00000
      9       4.4548     -0.00000
     10       5.4397     -0.00000
     11       6.2206     -0.00000
     12       7.6448     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5636      1.00000
      2      -4.1432      1.00000
      3      -2.1784      1.00000
      4      -0.6192      1.00000
      5       0.4161      1.00000
      6       1.3474      1.00000
      7       2.9287     -0.03272
      8       3.7634     -0.00000
      9       4.4548     -0.00000
     10       5.4397     -0.00000
     11       6.2206     -0.00000
     12       7.6448     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5636      1.00000
      2      -4.1432      1.00000
      3      -2.1784      1.00000
      4      -0.6192      1.00000
      5       0.4161      1.00000
      6       1.3474      1.00000
      7       2.9287     -0.03272
      8       3.7634     -0.00000
      9       4.4548     -0.00000
     10       5.4397     -0.00000
     11       6.2206     -0.00000
     12       7.6448     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5636      1.00000
      2      -4.1432      1.00000
      3      -2.1784      1.00000
      4      -0.6192      1.00000
      5       0.4161      1.00000
      6       1.3474      1.00000
      7       2.9287     -0.03272
      8       3.7634     -0.00000
      9       4.4548     -0.00000
     10       5.4397     -0.00000
     11       6.2206     -0.00000
     12       7.6448     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2819      1.00000
      2      -3.2407      1.00000
      3      -1.8960      1.00000
      4      -1.8538      1.00000
      5      -0.2274      1.00000
      6       0.6584      1.00000
      7       2.9169     -0.02897
      8       3.1535     -0.00352
      9       4.2975     -0.00000
     10       5.6242     -0.00000
     11       5.9975     -0.00000
     12       6.4734     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2819      1.00000
      2      -3.2407      1.00000
      3      -1.8960      1.00000
      4      -1.8538      1.00000
      5      -0.2274      1.00000
      6       0.6584      1.00000
      7       2.9169     -0.02897
      8       3.1535     -0.00352
      9       4.2975     -0.00000
     10       5.6242     -0.00000
     11       5.9975     -0.00000
     12       6.4734     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2819      1.00000
      2      -3.2407      1.00000
      3      -1.8960      1.00000
      4      -1.8538      1.00000
      5      -0.2274      1.00000
      6       0.6584      1.00000
      7       2.9169     -0.02897
      8       3.1535     -0.00352
      9       4.2975     -0.00000
     10       5.6242     -0.00000
     11       5.9975     -0.00000
     12       6.4734     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7733      1.00000
      2      -4.3524      1.00000
      3      -2.3766      1.00000
      4       0.3551      1.00000
      5       1.5423      1.00000
      6       1.8352      1.00000
      7       3.0031     -0.02891
      8       3.2922     -0.00015
      9       4.0402     -0.00000
     10       4.7927     -0.00000
     11       5.6257     -0.00000
     12       7.3507     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7733      1.00000
      2      -4.3524      1.00000
      3      -2.3766      1.00000
      4       0.3551      1.00000
      5       1.5423      1.00000
      6       1.8352      1.00000
      7       3.0031     -0.02891
      8       3.2922     -0.00015
      9       4.0402     -0.00000
     10       4.7927     -0.00000
     11       5.6257     -0.00000
     12       7.3507     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7733      1.00000
      2      -4.3524      1.00000
      3      -2.3766      1.00000
      4       0.3551      1.00000
      5       1.5423      1.00000
      6       1.8352      1.00000
      7       3.0031     -0.02891
      8       3.2922     -0.00015
      9       4.0402     -0.00000
     10       4.7927     -0.00000
     11       5.6257     -0.00000
     12       7.3507     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6788      1.00000
      2      -2.2679      1.00000
      3      -1.1886      1.00000
      4      -0.4638      1.00000
      5       0.3009      1.00000
      6       1.2044      1.00000
      7       2.1253      1.00015
      8       2.2934      1.00623
      9       3.5580     -0.00000
     10       4.8104     -0.00000
     11       5.5114     -0.00000
     12       5.7789     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6788      1.00000
      2      -2.2679      1.00000
      3      -1.1886      1.00000
      4      -0.4638      1.00000
      5       0.3009      1.00000
      6       1.2044      1.00000
      7       2.1253      1.00015
      8       2.2934      1.00623
      9       3.5580     -0.00000
     10       4.8104     -0.00000
     11       5.5114     -0.00000
     12       5.7789     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6788      1.00000
      2      -2.2679      1.00000
      3      -1.1886      1.00000
      4      -0.4638      1.00000
      5       0.3009      1.00000
      6       1.2044      1.00000
      7       2.1253      1.00015
      8       2.2934      1.00623
      9       3.5580     -0.00000
     10       4.8104     -0.00000
     11       5.5114     -0.00000
     12       5.7789     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6788      1.00000
      2      -2.2679      1.00000
      3      -1.1886      1.00000
      4      -0.4638      1.00000
      5       0.3009      1.00000
      6       1.2044      1.00000
      7       2.1253      1.00015
      8       2.2934      1.00623
      9       3.5580     -0.00000
     10       4.8104     -0.00000
     11       5.5114     -0.00000
     12       5.7789     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6788      1.00000
      2      -2.2679      1.00000
      3      -1.1886      1.00000
      4      -0.4638      1.00000
      5       0.3009      1.00000
      6       1.2044      1.00000
      7       2.1253      1.00015
      8       2.2934      1.00623
      9       3.5580     -0.00000
     10       4.8104     -0.00000
     11       5.5114     -0.00000
     12       5.7789     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6788      1.00000
      2      -2.2679      1.00000
      3      -1.1886      1.00000
      4      -0.4638      1.00000
      5       0.3009      1.00000
      6       1.2044      1.00000
      7       2.1253      1.00015
      8       2.2934      1.00623
      9       3.5580     -0.00000
     10       4.8104     -0.00000
     11       5.5114     -0.00000
     12       5.7789     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4417      1.00000
      2      -1.3659      1.00000
      3      -1.3654      1.00000
      4      -0.0785      1.00000
      5      -0.0710      1.00000
      6      -0.0316      1.00000
      7       1.6566      1.00000
      8       1.6613      1.00000
      9       3.1409     -0.00456
     10       4.9378     -0.00000
     11       5.3290     -0.00000
     12       5.3294     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.085  13.802  -0.000  -0.002  -0.000  -0.000  -0.007  -0.000
 13.802  23.556  -0.000  -0.004  -0.000  -0.000  -0.011  -0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000  -0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.011  -0.000   5.471  -0.000  -0.000  15.782  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.085  13.802  -0.000  -0.002  -0.000  -0.000  -0.007  -0.000
 13.802  23.556  -0.000  -0.004  -0.000  -0.000  -0.011  -0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000  -0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.011  -0.000   5.471  -0.000  -0.000  15.782  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
116.084 -62.001   0.000  -0.194   0.000  -0.000  -0.006  -0.000
-62.001  33.115  -0.000   0.095  -0.000   0.000   0.005   0.000
  0.000  -0.000   2.110   0.000  -0.000  -0.327  -0.000   0.000
 -0.194   0.095   0.000   1.664  -0.000   0.000  -0.256   0.000
  0.000  -0.000  -0.000  -0.000   2.110   0.000   0.000  -0.327
 -0.000   0.000  -0.327   0.000   0.000   0.051   0.000  -0.000
 -0.006   0.005  -0.000  -0.256   0.000   0.000   0.039  -0.000
 -0.000   0.000   0.000   0.000  -0.327  -0.000  -0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0014: real time      0.0015
    FORHF :  cpu time    267.9863: real time    269.9109
    FORNL :  cpu time      0.3699: real time      0.3750
    FORCOR:  cpu time      1.8802: real time      1.8913
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.173E-06 0.348E-06 0.157E+03   0.452E-13 0.275E-13 -.156E+03   -.359E-06 -.338E-06 -.110E+01
   -.158E-06 0.109E-05 0.537E+02   -.150E-12 -.851E-13 -.535E+02   0.224E-06 -.119E-05 -.205E+00
   -.735E-06 0.634E-07 -.536E+02   0.154E-12 0.894E-13 0.534E+02   0.839E-06 0.311E-07 0.192E+00
   -.129E-06 -.119E-05 -.157E+03   -.488E-13 -.269E-13 0.156E+03   0.876E-07 0.119E-05 0.112E+01
 -----------------------------------------------------------------------------------------------
   -.110E-05 0.220E-06 -.700E-02   0.721E-15 0.484E-14 0.000E+00   0.792E-06 -.298E-06 0.838E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000      0.027665
      1.42873      0.82488      2.34425        -0.000001     -0.000001      0.003487
      2.85746      1.64976      4.61569         0.000001      0.000000     -0.009658
      0.00000      0.00000      6.95654         0.000000      0.000000     -0.021494
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.001188


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.94535769 eV

  energy  without entropy=      -10.94190385  energy(sigma->0) =      -10.94420641
 
 d Force =-0.1543336E-03[-0.180E-03,-0.129E-03]  d Energy =-0.1751841E-03 0.209E-04
 d Force = 0.1105917E+01[ 0.111E+01, 0.111E+01]  d Ewald  = 0.1105917E+01-0.308E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.8636: real time      1.8749


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.274E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  20.3026
 eigenvalue spectrum of G is 20.3026


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0054: real time      0.0577
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0488: real time      0.0491
    POTLOK:  cpu time      1.8636: real time      1.8754
    EDDIAG:  cpu time    326.0697: real time    328.7907
    CHARGE:  cpu time      0.2025: real time      0.2042
 writing wavefunctions
     LOOP+:  cpu time   3862.9074: real time   3894.8399


--------------------------------------- Iteration     39(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6445: real time      0.6501
    SETDIJ:  cpu time      1.2217: real time      1.2271
    TRIAL :  cpu time    324.5072: real time    327.1729
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2021: real time      0.2039
    --------------------------------------------
      LOOP:  cpu time    326.5858: real time    329.2649

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1121459E-02  (-0.5289840E-03)
 number of electron      12.0000000 magnetization      -0.0000007
 augmentation part       -0.0008288 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       288.71656947
  -Hartree energ DENC   =      -519.90573992
  -exchange      EXHF   =        26.57509657
  -V(xc)+E(xc)   XCENC  =       -66.86443951
  PAW double counting   =     81225.08942894   -81144.32831196
  entropy T*S    EENTRO =        -0.00328325
  eigenvalues    EBANDS =       -35.13296688
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94422840 eV

  energy without entropy =      -10.94094515  energy(sigma->0) =      -10.94313398
  exchange ACFDT corr.  =        -0.00453584  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6445: real time      0.6503
    SETDIJ:  cpu time      1.2194: real time      1.2248
    TRIAL :  cpu time    324.1927: real time    326.8407
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2027: real time      0.2045
    --------------------------------------------
      LOOP:  cpu time    326.2630: real time    328.9241

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4357864E-03  (-0.4377043E-03)
 number of electron      12.0000000 magnetization      -0.0000007
 augmentation part       -0.0008208 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       288.71656947
  -Hartree energ DENC   =      -520.10264271
  -exchange      EXHF   =        26.57674083
  -V(xc)+E(xc)   XCENC  =       -66.86390038
  PAW double counting   =     81230.55356361   -81149.79247262
  entropy T*S    EENTRO =        -0.00327262
  eigenvalues    EBANDS =       -34.93867230
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94466419 eV

  energy without entropy =      -10.94139156  energy(sigma->0) =      -10.94357331
  exchange ACFDT corr.  =        -0.00453337  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6438: real time      0.6493
    SETDIJ:  cpu time      1.2222: real time      1.2275
    TRIAL :  cpu time    324.5098: real time    327.1591
    CORREC:  cpu time      0.0030: real time      0.0031
    CHARGE:  cpu time      0.2030: real time      0.2047
    --------------------------------------------
      LOOP:  cpu time    326.5823: real time    329.2443

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3577181E-03  (-0.2847522E-03)
 number of electron      12.0000000 magnetization      -0.0000008
 augmentation part       -0.0008113 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       288.71656947
  -Hartree energ DENC   =      -520.24256890
  -exchange      EXHF   =        26.57815732
  -V(xc)+E(xc)   XCENC  =       -66.86343608
  PAW double counting   =     81237.27666255   -81156.51558740
  entropy T*S    EENTRO =        -0.00327242
  eigenvalues    EBANDS =       -34.80097940
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94502190 eV

  energy without entropy =      -10.94174949  energy(sigma->0) =      -10.94393110
  exchange ACFDT corr.  =        -0.00452808  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6492
    SETDIJ:  cpu time      1.2222: real time      1.2278
    TRIAL :  cpu time    324.3212: real time    326.9825
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2021: real time      0.2043
    --------------------------------------------
      LOOP:  cpu time    326.3928: real time    329.0676

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2311457E-03  (-0.1616766E-03)
 number of electron      12.0000000 magnetization      -0.0000008
 augmentation part       -0.0008024 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       288.71656947
  -Hartree energ DENC   =      -520.25037717
  -exchange      EXHF   =        26.57867252
  -V(xc)+E(xc)   XCENC  =       -66.86327170
  PAW double counting   =     81242.17962213   -81161.41856988
  entropy T*S    EENTRO =        -0.00327628
  eigenvalues    EBANDS =       -34.79405916
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94525305 eV

  energy without entropy =      -10.94197677  energy(sigma->0) =      -10.94416096
  exchange ACFDT corr.  =        -0.00452105  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6438: real time      0.6495
    SETDIJ:  cpu time      1.2215: real time      1.2272
    TRIAL :  cpu time    323.9580: real time    326.6110
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2033: real time      0.2051
    --------------------------------------------
      LOOP:  cpu time    326.0306: real time    328.6968

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1298879E-03  (-0.8816684E-04)
 number of electron      12.0000000 magnetization      -0.0000008
 augmentation part       -0.0007954 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       288.71656947
  -Hartree energ DENC   =      -520.19391311
  -exchange      EXHF   =        26.57858873
  -V(xc)+E(xc)   XCENC  =       -66.86331001
  PAW double counting   =     81245.03596013   -81164.27482859
  entropy T*S    EENTRO =        -0.00327717
  eigenvalues    EBANDS =       -34.85060642
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94538294 eV

  energy without entropy =      -10.94210576  energy(sigma->0) =      -10.94429055
  exchange ACFDT corr.  =        -0.00451444  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6493
    SETDIJ:  cpu time      1.2231: real time      1.2284
    TRIAL :  cpu time    324.3142: real time    326.9644
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2027: real time      0.2045
    --------------------------------------------
      LOOP:  cpu time    326.3873: real time    329.0503

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7055643E-04  (-0.4936918E-04)
 number of electron      12.0000000 magnetization      -0.0000009
 augmentation part       -0.0007906 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       288.71656947
  -Hartree energ DENC   =      -520.15639970
  -exchange      EXHF   =        26.57841163
  -V(xc)+E(xc)   XCENC  =       -66.86337834
  PAW double counting   =     81247.04294790   -81166.28177629
  entropy T*S    EENTRO =        -0.00327385
  eigenvalues    EBANDS =       -34.88798414
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94545349 eV

  energy without entropy =      -10.94217964  energy(sigma->0) =      -10.94436221
  exchange ACFDT corr.  =        -0.00450971  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6491
    SETDIJ:  cpu time      1.2261: real time      1.2313
    TRIAL :  cpu time    324.4356: real time    327.0730
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2031: real time      0.2048
    --------------------------------------------
      LOOP:  cpu time    326.5120: real time    329.1620

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4043823E-04  (-0.2963210E-04)
 number of electron      12.0000000 magnetization      -0.0000009
 augmentation part       -0.0007874 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       288.71656947
  -Hartree energ DENC   =      -520.15866375
  -exchange      EXHF   =        26.57835532
  -V(xc)+E(xc)   XCENC  =       -66.86340557
  PAW double counting   =     81248.50451053   -81167.74330436
  entropy T*S    EENTRO =        -0.00326910
  eigenvalues    EBANDS =       -34.88571488
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94549393 eV

  energy without entropy =      -10.94222484  energy(sigma->0) =      -10.94440423
  exchange ACFDT corr.  =        -0.00450659  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6492
    SETDIJ:  cpu time      1.2297: real time      1.2351
    TRIAL :  cpu time    324.3538: real time    327.0130
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2029: real time      0.2047
    --------------------------------------------
      LOOP:  cpu time    326.4333: real time    329.1055

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2412610E-04  (-0.1723133E-04)
 number of electron      12.0000000 magnetization      -0.0000009
 augmentation part       -0.0007850 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       288.71656947
  -Hartree energ DENC   =      -520.17445554
  -exchange      EXHF   =        26.57837201
  -V(xc)+E(xc)   XCENC  =       -66.86340639
  PAW double counting   =     81249.42633604   -81168.66512210
  entropy T*S    EENTRO =        -0.00326540
  eigenvalues    EBANDS =       -34.86997561
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94551806 eV

  energy without entropy =      -10.94225265  energy(sigma->0) =      -10.94442959
  exchange ACFDT corr.  =        -0.00450393  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   9)  ---------------------------------------


    POTLOK:  cpu time      0.6441: real time      0.6497
    SETDIJ:  cpu time      1.2297: real time      1.2351
    TRIAL :  cpu time    324.2641: real time    326.9090
    CORREC:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.2031: real time      0.2049
    --------------------------------------------
      LOOP:  cpu time    326.3447: real time    329.0024

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1472561E-04  (-0.1190774E-04)
 number of electron      12.0000000 magnetization      -0.0000009
 augmentation part       -0.0007823 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       288.71656947
  -Hartree energ DENC   =      -520.17966886
  -exchange      EXHF   =        26.57837898
  -V(xc)+E(xc)   XCENC  =       -66.86340892
  PAW double counting   =     81250.27347880   -81169.51220735
  entropy T*S    EENTRO =        -0.00326305
  eigenvalues    EBANDS =       -34.86484265
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94553278 eV

  energy without entropy =      -10.94226973  energy(sigma->0) =      -10.94444510
  exchange ACFDT corr.  =        -0.00450095  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(  10)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6491
    SETDIJ:  cpu time      1.2231: real time      1.2288
    TRIAL :  cpu time    324.2078: real time    326.8784
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2028: real time      0.2045
    --------------------------------------------
      LOOP:  cpu time    326.2808: real time    328.9645

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1035150E-04  (-0.7867247E-05)
 number of electron      12.0000000 magnetization      -0.0000009
 augmentation part       -0.0007794 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       288.71656947
  -Hartree energ DENC   =      -520.17318759
  -exchange      EXHF   =        26.57836157
  -V(xc)+E(xc)   XCENC  =       -66.86341835
  PAW double counting   =     81251.86046712   -81171.09918963
  entropy T*S    EENTRO =        -0.00326104
  eigenvalues    EBANDS =       -34.87131583
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94554314 eV

  energy without entropy =      -10.94228209  energy(sigma->0) =      -10.94445612
  exchange ACFDT corr.  =        -0.00449770  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(  11)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6494
    SETDIJ:  cpu time      1.2258: real time      1.2311
    TRIAL :  cpu time    324.4876: real time    327.1584
    CORREC:  cpu time      0.0031: real time      0.0032
    EDDIAG:  cpu time    325.3432: real time    328.0536
    CHARGE:  cpu time      0.2025: real time      0.2043
    --------------------------------------------
      LOOP:  cpu time    651.9063: real time    657.3005

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6792310E-05  (-0.4997399E-05)
 number of electron      12.0000000 magnetization      -0.0000008
 augmentation part       -0.0007765 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       288.71656947
  -Hartree energ DENC   =      -520.16616254
  -exchange      EXHF   =        26.57838175
  -V(xc)+E(xc)   XCENC  =       -66.86342275
  PAW double counting   =     81254.27630330   -81173.51503693
  entropy T*S    EENTRO =        -0.00325871
  eigenvalues    EBANDS =       -34.87832822
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94554993 eV

  energy without entropy =      -10.94229122  energy(sigma->0) =      -10.94446369
  exchange ACFDT corr.  =        -0.00449460  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.8852


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4449       2 -70.3398       3 -70.3404       4 -70.4462
 
 
 
 E-fermi :   2.7083     XC(G=0):  -4.7694     alpha+bet : -8.1680

 Fermi energy:         2.7082797131

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4123      1.00000
      2     -10.0149      1.00000
      3      -8.0379      1.00000
      4      -5.1427      1.00000
      5      -1.8811      1.00000
      6       2.1894      1.00074
      7       4.5330     -0.00000
      8       6.5336     -0.00000
      9       6.7334     -0.00000
     10      10.8381      0.00000
     11      10.8934      0.00000
     12      15.4776      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2043      1.00000
      2      -9.8061      1.00000
      3      -7.8279      1.00000
      4      -4.9285      1.00000
      5      -1.6718      1.00000
      6       2.3934      1.02406
      7       4.7100     -0.00000
      8       6.7061     -0.00000
      9       6.9020     -0.00000
     10      10.9770      0.00000
     11      11.0147      0.00000
     12      12.5783      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2043      1.00000
      2      -9.8061      1.00000
      3      -7.8279      1.00000
      4      -4.9285      1.00000
      5      -1.6718      1.00000
      6       2.3934      1.02406
      7       4.7100     -0.00000
      8       6.7061     -0.00000
      9       6.9020     -0.00000
     10      10.9770      0.00000
     11      11.0147      0.00000
     12      12.5783      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2043      1.00000
      2      -9.8061      1.00000
      3      -7.8279      1.00000
      4      -4.9285      1.00000
      5      -1.6718      1.00000
      6       2.3934      1.02406
      7       4.7100     -0.00000
      8       6.7061     -0.00000
      9       6.9020     -0.00000
     10      10.9770      0.00000
     11      11.0147      0.00000
     12      12.5783      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5803      1.00000
      2      -9.1793      1.00000
      3      -7.1978      1.00000
      4      -4.2871      1.00000
      5      -1.0462      1.00000
      6       2.9805     -0.03319
      7       5.2295     -0.00000
      8       7.1906     -0.00000
      9       7.3705     -0.00000
     10       9.0670      0.00000
     11      10.0657      0.00000
     12      11.4339      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5803      1.00000
      2      -9.1793      1.00000
      3      -7.1978      1.00000
      4      -4.2871      1.00000
      5      -1.0462      1.00000
      6       2.9805     -0.03319
      7       5.2295     -0.00000
      8       7.1906     -0.00000
      9       7.3705     -0.00000
     10       9.0670      0.00000
     11      10.0657      0.00000
     12      11.4339      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5803      1.00000
      2      -9.1793      1.00000
      3      -7.1978      1.00000
      4      -4.2871      1.00000
      5      -1.0462      1.00000
      6       2.9805     -0.03319
      7       5.2295     -0.00000
      8       7.1906     -0.00000
      9       7.3705     -0.00000
     10       9.0670      0.00000
     11      10.0657      0.00000
     12      11.4339      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5395      1.00000
      2      -8.1334      1.00000
      3      -6.1466      1.00000
      4      -3.2231      1.00000
      5      -0.0164      1.00000
      6       3.8187     -0.00000
      7       5.3650     -0.00000
      8       6.2459     -0.00000
      9       6.7407     -0.00000
     10       8.0993     -0.00000
     11       8.2407      0.00000
     12       8.6256      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5395      1.00000
      2      -8.1334      1.00000
      3      -6.1466      1.00000
      4      -3.2231      1.00000
      5      -0.0164      1.00000
      6       3.8187     -0.00000
      7       5.3650     -0.00000
      8       6.2459     -0.00000
      9       6.7407     -0.00000
     10       8.0993     -0.00000
     11       8.2407      0.00000
     12       8.6256      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5395      1.00000
      2      -8.1334      1.00000
      3      -6.1466      1.00000
      4      -3.2231      1.00000
      5      -0.0164      1.00000
      6       3.8187     -0.00000
      7       5.3650     -0.00000
      8       6.2459     -0.00000
      9       6.7407     -0.00000
     10       8.0993     -0.00000
     11       8.2407      0.00000
     12       8.6256      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0800      1.00000
      2      -6.6662      1.00000
      3      -4.6748      1.00000
      4      -1.7594      1.00000
      5       1.2086      1.00000
      6       2.1518      1.00030
      7       3.4605     -0.00000
      8       5.2383     -0.00000
      9       5.4528     -0.00000
     10       7.3886     -0.00000
     11       7.9222     -0.00000
     12       9.2724      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0800      1.00000
      2      -6.6662      1.00000
      3      -4.6748      1.00000
      4      -1.7594      1.00000
      5       1.2086      1.00000
      6       2.1518      1.00030
      7       3.4605     -0.00000
      8       5.2383     -0.00000
      9       5.4528     -0.00000
     10       7.3886     -0.00000
     11       7.9222     -0.00000
     12       9.2735      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0800      1.00000
      2      -6.6662      1.00000
      3      -4.6748      1.00000
      4      -1.7594      1.00000
      5       1.2086      1.00000
      6       2.1518      1.00030
      7       3.4605     -0.00000
      8       5.2383     -0.00000
      9       5.4528     -0.00000
     10       7.3886     -0.00000
     11       7.9222     -0.00000
     12       9.2725      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1982      1.00000
      2      -4.7774      1.00000
      3      -2.8030      1.00000
      4      -1.2414      1.00000
      5      -0.1828      1.00000
      6       0.7515      1.00000
      7       2.3798      1.02113
      8       3.4006     -0.00001
      9       5.1355     -0.00000
     10       6.9627     -0.00000
     11       7.9057     -0.00000
     12       8.9364      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1982      1.00000
      2      -4.7774      1.00000
      3      -2.8030      1.00000
      4      -1.2414      1.00000
      5      -0.1828      1.00000
      6       0.7515      1.00000
      7       2.3798      1.02113
      8       3.4006     -0.00001
      9       5.1355     -0.00000
     10       6.9627     -0.00000
     11       7.9057     -0.00000
     12       8.9363      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1982      1.00000
      2      -4.7774      1.00000
      3      -2.8030      1.00000
      4      -1.2414      1.00000
      5      -0.1828      1.00000
      6       0.7515      1.00000
      7       2.3798      1.02113
      8       3.4006     -0.00001
      9       5.1355     -0.00000
     10       6.9627     -0.00000
     11       7.9057     -0.00000
     12       8.9363      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9131      1.00000
      2      -3.8778      1.00000
      3      -2.5321      1.00000
      4      -2.4722      1.00000
      5      -0.8286      1.00000
      6       0.0360      1.00000
      7       2.4334      1.03267
      8       2.8143      0.11488
      9       5.2794     -0.00000
     10       5.7367     -0.00000
     11       8.5655      0.00000
     12       9.0800      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9131      1.00000
      2      -3.8778      1.00000
      3      -2.5321      1.00000
      4      -2.4722      1.00000
      5      -0.8286      1.00000
      6       0.0360      1.00000
      7       2.4334      1.03267
      8       2.8143      0.11488
      9       5.2794     -0.00000
     10       5.7367     -0.00000
     11       8.5655      0.00000
     12       9.0800      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9131      1.00000
      2      -3.8778      1.00000
      3      -2.5321      1.00000
      4      -2.4722      1.00000
      5      -0.8286      1.00000
      6       0.0360      1.00000
      7       2.4334      1.03267
      8       2.8143      0.11488
      9       5.2794     -0.00000
     10       5.7367     -0.00000
     11       8.5655      0.00000
     12       9.0800      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7883      1.00000
      2      -9.3882      1.00000
      3      -7.4079      1.00000
      4      -4.5007      1.00000
      5      -1.2543      1.00000
      6       2.7892      0.18890
      7       5.0593     -0.00000
      8       7.0432     -0.00000
      9       7.2266     -0.00000
     10      10.7003      0.00000
     11      10.7699      0.00000
     12      11.4156      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7883      1.00000
      2      -9.3882      1.00000
      3      -7.4079      1.00000
      4      -4.5007      1.00000
      5      -1.2543      1.00000
      6       2.7892      0.18890
      7       5.0593     -0.00000
      8       7.0432     -0.00000
      9       7.2266     -0.00000
     10      10.7003      0.00000
     11      10.7699      0.00000
     12      11.4184      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7883      1.00000
      2      -9.3882      1.00000
      3      -7.4079      1.00000
      4      -4.5007      1.00000
      5      -1.2543      1.00000
      6       2.7892      0.18890
      7       5.0593     -0.00000
      8       7.0432     -0.00000
      9       7.2266     -0.00000
     10      10.7003      0.00000
     11      10.7699      0.00000
     12      11.4150      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9559      1.00000
      2      -8.5519      1.00000
      3      -6.5672      1.00000
      4      -3.6478      1.00000
      5      -0.4250      1.00000
      6       3.5303     -0.00000
      7       5.7120     -0.00000
      8       7.1272     -0.00000
      9       7.7404     -0.00000
     10       8.1600     -0.00000
     11       8.5372      0.00000
     12       9.5288      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9559      1.00000
      2      -8.5519      1.00000
      3      -6.5672      1.00000
      4      -3.6478      1.00000
      5      -0.4250      1.00000
      6       3.5303     -0.00000
      7       5.7120     -0.00000
      8       7.1272     -0.00000
      9       7.7404     -0.00000
     10       8.1600     -0.00000
     11       8.5372      0.00000
     12       9.5288      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9559      1.00000
      2      -8.5519      1.00000
      3      -6.5672      1.00000
      4      -3.6478      1.00000
      5      -0.4250      1.00000
      6       3.5303     -0.00000
      7       5.7120     -0.00000
      8       7.1272     -0.00000
      9       7.7404     -0.00000
     10       8.1600     -0.00000
     11       8.5372      0.00000
     12       9.5288      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9559      1.00000
      2      -8.5519      1.00000
      3      -6.5672      1.00000
      4      -3.6478      1.00000
      5      -0.4250      1.00000
      6       3.5303     -0.00000
      7       5.7120     -0.00000
      8       7.1272     -0.00000
      9       7.7404     -0.00000
     10       8.1600     -0.00000
     11       8.5372      0.00000
     12       9.5288      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9559      1.00000
      2      -8.5519      1.00000
      3      -6.5672      1.00000
      4      -3.6478      1.00000
      5      -0.4250      1.00000
      6       3.5303     -0.00000
      7       5.7120     -0.00000
      8       7.1272     -0.00000
      9       7.7404     -0.00000
     10       8.1600     -0.00000
     11       8.5372      0.00000
     12       9.5288      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9559      1.00000
      2      -8.5519      1.00000
      3      -6.5672      1.00000
      4      -3.6478      1.00000
      5      -0.4250      1.00000
      6       3.5303     -0.00000
      7       5.7120     -0.00000
      8       7.1272     -0.00000
      9       7.7404     -0.00000
     10       8.1600     -0.00000
     11       8.5372      0.00000
     12       9.5288      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7059      1.00000
      2      -7.2954      1.00000
      3      -5.3052      1.00000
      4      -2.3789      1.00000
      5       0.7810      1.00000
      6       3.6124     -0.00000
      7       4.7617     -0.00000
      8       5.3631     -0.00000
      9       6.7220     -0.00000
     10       7.0848     -0.00000
     11       8.1784      0.00000
     12       8.9045      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7059      1.00000
      2      -7.2954      1.00000
      3      -5.3052      1.00000
      4      -2.3789      1.00000
      5       0.7810      1.00000
      6       3.6124     -0.00000
      7       4.7617     -0.00000
      8       5.3631     -0.00000
      9       6.7220     -0.00000
     10       7.0848     -0.00000
     11       8.1784      0.00000
     12       8.9045      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7059      1.00000
      2      -7.2954      1.00000
      3      -5.3052      1.00000
      4      -2.3789      1.00000
      5       0.7810      1.00000
      6       3.6124     -0.00000
      7       4.7617     -0.00000
      8       5.3631     -0.00000
      9       6.7220     -0.00000
     10       7.0848     -0.00000
     11       8.1784      0.00000
     12       8.9045      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7059      1.00000
      2      -7.2954      1.00000
      3      -5.3052      1.00000
      4      -2.3789      1.00000
      5       0.7810      1.00000
      6       3.6124     -0.00000
      7       4.7617     -0.00000
      8       5.3631     -0.00000
      9       6.7220     -0.00000
     10       7.0848     -0.00000
     11       8.1784      0.00000
     12       8.9045      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7059      1.00000
      2      -7.2954      1.00000
      3      -5.3052      1.00000
      4      -2.3789      1.00000
      5       0.7810      1.00000
      6       3.6124     -0.00000
      7       4.7617     -0.00000
      8       5.3631     -0.00000
      9       6.7220     -0.00000
     10       7.0848     -0.00000
     11       8.1784      0.00000
     12       8.9045      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7059      1.00000
      2      -7.2954      1.00000
      3      -5.3052      1.00000
      4      -2.3789      1.00000
      5       0.7810      1.00000
      6       3.6124     -0.00000
      7       4.7617     -0.00000
      8       5.3631     -0.00000
      9       6.7220     -0.00000
     10       7.0848     -0.00000
     11       8.1784      0.00000
     12       8.9045      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0353      1.00000
      2      -5.6164      1.00000
      3      -3.6273      1.00000
      4      -0.7895      1.00000
      5       0.4861      1.00000
      6       1.9285      1.00000
      7       2.7159      0.46781
      8       3.9492     -0.00000
      9       6.0781     -0.00000
     10       6.6663     -0.00000
     11       7.6039     -0.00000
     12       8.3185      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0353      1.00000
      2      -5.6164      1.00000
      3      -3.6273      1.00000
      4      -0.7895      1.00000
      5       0.4861      1.00000
      6       1.9285      1.00000
      7       2.7159      0.46781
      8       3.9492     -0.00000
      9       6.0781     -0.00000
     10       6.6663     -0.00000
     11       7.6039     -0.00000
     12       8.3185      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0353      1.00000
      2      -5.6164      1.00000
      3      -3.6273      1.00000
      4      -0.7895      1.00000
      5       0.4861      1.00000
      6       1.9286      1.00000
      7       2.7159      0.46781
      8       3.9492     -0.00000
      9       6.0781     -0.00000
     10       6.6663     -0.00000
     11       7.6039     -0.00000
     12       8.3185      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0353      1.00000
      2      -5.6164      1.00000
      3      -3.6273      1.00000
      4      -0.7895      1.00000
      5       0.4861      1.00000
      6       1.9286      1.00000
      7       2.7159      0.46781
      8       3.9492     -0.00000
      9       6.0781     -0.00000
     10       6.6663     -0.00000
     11       7.6039     -0.00000
     12       8.3185      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0353      1.00000
      2      -5.6164      1.00000
      3      -3.6273      1.00000
      4      -0.7895      1.00000
      5       0.4861      1.00000
      6       1.9286      1.00000
      7       2.7159      0.46781
      8       3.9492     -0.00000
      9       6.0781     -0.00000
     10       6.6663     -0.00000
     11       7.6039     -0.00000
     12       8.3185      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0353      1.00000
      2      -5.6164      1.00000
      3      -3.6273      1.00000
      4      -0.7895      1.00000
      5       0.4861      1.00000
      6       1.9285      1.00000
      7       2.7159      0.46781
      8       3.9492     -0.00000
      9       6.0781     -0.00000
     10       6.6663     -0.00000
     11       7.6039     -0.00000
     12       8.3185      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9415      1.00000
      2      -3.5231      1.00000
      3      -2.4403      1.00000
      4      -1.6718      1.00000
      5      -0.9218      1.00000
      6       0.9840      1.00000
      7       1.7562      1.00000
      8       3.9625     -0.00000
      9       4.5272     -0.00000
     10       6.7193     -0.00000
     11       7.1537     -0.00000
     12       8.0784     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9415      1.00000
      2      -3.5231      1.00000
      3      -2.4403      1.00000
      4      -1.6718      1.00000
      5      -0.9218      1.00000
      6       0.9840      1.00000
      7       1.7562      1.00000
      8       3.9625     -0.00000
      9       4.5272     -0.00000
     10       6.7193     -0.00000
     11       7.1537     -0.00000
     12       8.0784     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9415      1.00000
      2      -3.5231      1.00000
      3      -2.4403      1.00000
      4      -1.6718      1.00000
      5      -0.9218      1.00000
      6       0.9840      1.00000
      7       1.7562      1.00000
      8       3.9625     -0.00000
      9       4.5272     -0.00000
     10       6.7193     -0.00000
     11       7.1537     -0.00000
     12       8.0784     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9415      1.00000
      2      -3.5231      1.00000
      3      -2.4403      1.00000
      4      -1.6718      1.00000
      5      -0.9218      1.00000
      6       0.9840      1.00000
      7       1.7562      1.00000
      8       3.9625     -0.00000
      9       4.5272     -0.00000
     10       6.7193     -0.00000
     11       7.1537     -0.00000
     12       8.0784     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9415      1.00000
      2      -3.5231      1.00000
      3      -2.4403      1.00000
      4      -1.6718      1.00000
      5      -0.9218      1.00000
      6       0.9840      1.00000
      7       1.7562      1.00000
      8       3.9625     -0.00000
      9       4.5272     -0.00000
     10       6.7193     -0.00000
     11       7.1537     -0.00000
     12       8.0784     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9415      1.00000
      2      -3.5231      1.00000
      3      -2.4403      1.00000
      4      -1.6718      1.00000
      5      -0.9218      1.00000
      6       0.9840      1.00000
      7       1.7562      1.00000
      8       3.9625     -0.00000
      9       4.5272     -0.00000
     10       6.7193     -0.00000
     11       7.1537     -0.00000
     12       8.0784     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9144      1.00000
      2      -7.5049      1.00000
      3      -5.5155      1.00000
      4      -2.5881      1.00000
      5       0.5933      1.00000
      6       4.2939     -0.00000
      7       5.6949     -0.00000
      8       6.1511     -0.00000
      9       6.8376     -0.00000
     10       7.1830     -0.00000
     11       7.3205     -0.00000
     12       8.7087      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.9144      1.00000
      2      -7.5049      1.00000
      3      -5.5155      1.00000
      4      -2.5881      1.00000
      5       0.5933      1.00000
      6       4.2939     -0.00000
      7       5.6949     -0.00000
      8       6.1511     -0.00000
      9       6.8376     -0.00000
     10       7.1830     -0.00000
     11       7.3205     -0.00000
     12       8.7087      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9144      1.00000
      2      -7.5049      1.00000
      3      -5.5155      1.00000
      4      -2.5881      1.00000
      5       0.5933      1.00000
      6       4.2939     -0.00000
      7       5.6949     -0.00000
      8       6.1511     -0.00000
      9       6.8376     -0.00000
     10       7.1830     -0.00000
     11       7.3205     -0.00000
     12       8.7087      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4536      1.00000
      2      -6.0362      1.00000
      3      -4.0445      1.00000
      4      -1.1381      1.00000
      5       1.7912      1.00000
      6       2.7391      0.37011
      7       4.0308     -0.00000
      8       4.7755     -0.00000
      9       5.6799     -0.00000
     10       5.9824     -0.00000
     11       6.6619     -0.00000
     12       7.7865     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4536      1.00000
      2      -6.0362      1.00000
      3      -4.0445      1.00000
      4      -1.1381      1.00000
      5       1.7912      1.00000
      6       2.7391      0.37011
      7       4.0308     -0.00000
      8       4.7755     -0.00000
      9       5.6799     -0.00000
     10       5.9824     -0.00000
     11       6.6619     -0.00000
     12       7.7865     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4536      1.00000
      2      -6.0362      1.00000
      3      -4.0445      1.00000
      4      -1.1381      1.00000
      5       1.7912      1.00000
      6       2.7391      0.37011
      7       4.0308     -0.00000
      8       4.7755     -0.00000
      9       5.6799     -0.00000
     10       5.9824     -0.00000
     11       6.6619     -0.00000
     12       7.7865     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4536      1.00000
      2      -6.0362      1.00000
      3      -4.0445      1.00000
      4      -1.1381      1.00000
      5       1.7912      1.00000
      6       2.7391      0.37011
      7       4.0308     -0.00000
      8       4.7755     -0.00000
      9       5.6799     -0.00000
     10       5.9824     -0.00000
     11       6.6619     -0.00000
     12       7.7865     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4536      1.00000
      2      -6.0362      1.00000
      3      -4.0445      1.00000
      4      -1.1381      1.00000
      5       1.7912      1.00000
      6       2.7391      0.37011
      7       4.0308     -0.00000
      8       4.7755     -0.00000
      9       5.6799     -0.00000
     10       5.9824     -0.00000
     11       6.6619     -0.00000
     12       7.7865     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4536      1.00000
      2      -6.0362      1.00000
      3      -4.0445      1.00000
      4      -1.1381      1.00000
      5       1.7912      1.00000
      6       2.7391      0.37011
      7       4.0308     -0.00000
      8       4.7755     -0.00000
      9       5.6799     -0.00000
     10       5.9824     -0.00000
     11       6.6619     -0.00000
     12       7.7865     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5702      1.00000
      2      -4.1472      1.00000
      3      -2.1801      1.00000
      4      -0.6259      1.00000
      5       0.4167      1.00000
      6       1.3476      1.00000
      7       2.9272     -0.03238
      8       3.7627     -0.00000
      9       4.4517     -0.00000
     10       5.4400     -0.00000
     11       6.2218     -0.00000
     12       7.6463     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5702      1.00000
      2      -4.1472      1.00000
      3      -2.1801      1.00000
      4      -0.6259      1.00000
      5       0.4167      1.00000
      6       1.3476      1.00000
      7       2.9272     -0.03238
      8       3.7627     -0.00000
      9       4.4517     -0.00000
     10       5.4400     -0.00000
     11       6.2218     -0.00000
     12       7.6463     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5702      1.00000
      2      -4.1472      1.00000
      3      -2.1801      1.00000
      4      -0.6259      1.00000
      5       0.4167      1.00000
      6       1.3476      1.00000
      7       2.9272     -0.03238
      8       3.7627     -0.00000
      9       4.4517     -0.00000
     10       5.4400     -0.00000
     11       6.2218     -0.00000
     12       7.6464     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5702      1.00000
      2      -4.1472      1.00000
      3      -2.1801      1.00000
      4      -0.6259      1.00000
      5       0.4167      1.00000
      6       1.3476      1.00000
      7       2.9272     -0.03238
      8       3.7627     -0.00000
      9       4.4517     -0.00000
     10       5.4400     -0.00000
     11       6.2218     -0.00000
     12       7.6464     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5702      1.00000
      2      -4.1472      1.00000
      3      -2.1801      1.00000
      4      -0.6259      1.00000
      5       0.4167      1.00000
      6       1.3476      1.00000
      7       2.9272     -0.03238
      8       3.7627     -0.00000
      9       4.4517     -0.00000
     10       5.4400     -0.00000
     11       6.2218     -0.00000
     12       7.6463     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5702      1.00000
      2      -4.1472      1.00000
      3      -2.1801      1.00000
      4      -0.6259      1.00000
      5       0.4167      1.00000
      6       1.3476      1.00000
      7       2.9272     -0.03238
      8       3.7627     -0.00000
      9       4.4517     -0.00000
     10       5.4400     -0.00000
     11       6.2218     -0.00000
     12       7.6464     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2888      1.00000
      2      -3.2478      1.00000
      3      -1.8998      1.00000
      4      -1.8584      1.00000
      5      -0.2295      1.00000
      6       0.6571      1.00000
      7       2.9211     -0.03058
      8       3.1568     -0.00340
      9       4.2950     -0.00000
     10       5.6216     -0.00000
     11       5.9982     -0.00000
     12       6.4766     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2888      1.00000
      2      -3.2478      1.00000
      3      -1.8998      1.00000
      4      -1.8584      1.00000
      5      -0.2295      1.00000
      6       0.6571      1.00000
      7       2.9211     -0.03057
      8       3.1568     -0.00340
      9       4.2950     -0.00000
     10       5.6216     -0.00000
     11       5.9982     -0.00000
     12       6.4766     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2888      1.00000
      2      -3.2478      1.00000
      3      -1.8998      1.00000
      4      -1.8584      1.00000
      5      -0.2295      1.00000
      6       0.6571      1.00000
      7       2.9211     -0.03058
      8       3.1568     -0.00340
      9       4.2950     -0.00000
     10       5.6216     -0.00000
     11       5.9982     -0.00000
     12       6.4766     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7799      1.00000
      2      -4.3564      1.00000
      3      -2.3783      1.00000
      4       0.3593      1.00000
      5       1.5361      1.00000
      6       1.8286      1.00000
      7       2.9989     -0.02964
      8       3.2887     -0.00016
      9       4.0417     -0.00000
     10       4.7910     -0.00000
     11       5.6247     -0.00000
     12       7.3585     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7799      1.00000
      2      -4.3564      1.00000
      3      -2.3783      1.00000
      4       0.3593      1.00000
      5       1.5361      1.00000
      6       1.8286      1.00000
      7       2.9989     -0.02964
      8       3.2887     -0.00016
      9       4.0417     -0.00000
     10       4.7910     -0.00000
     11       5.6247     -0.00000
     12       7.3585     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7799      1.00000
      2      -4.3564      1.00000
      3      -2.3783      1.00000
      4       0.3593      1.00000
      5       1.5361      1.00000
      6       1.8286      1.00000
      7       2.9989     -0.02964
      8       3.2887     -0.00016
      9       4.0417     -0.00000
     10       4.7910     -0.00000
     11       5.6247     -0.00000
     12       7.3585     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6857      1.00000
      2      -2.2721      1.00000
      3      -1.1957      1.00000
      4      -0.4665      1.00000
      5       0.2977      1.00000
      6       1.1978      1.00000
      7       2.1240      1.00014
      8       2.2919      1.00609
      9       3.5603     -0.00000
     10       4.8099     -0.00000
     11       5.5166     -0.00000
     12       5.7812     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6857      1.00000
      2      -2.2721      1.00000
      3      -1.1957      1.00000
      4      -0.4665      1.00000
      5       0.2977      1.00000
      6       1.1978      1.00000
      7       2.1240      1.00014
      8       2.2919      1.00609
      9       3.5603     -0.00000
     10       4.8099     -0.00000
     11       5.5166     -0.00000
     12       5.7812     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6857      1.00000
      2      -2.2721      1.00000
      3      -1.1957      1.00000
      4      -0.4665      1.00000
      5       0.2977      1.00000
      6       1.1978      1.00000
      7       2.1240      1.00014
      8       2.2919      1.00609
      9       3.5603     -0.00000
     10       4.8099     -0.00000
     11       5.5166     -0.00000
     12       5.7812     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6857      1.00000
      2      -2.2721      1.00000
      3      -1.1957      1.00000
      4      -0.4665      1.00000
      5       0.2977      1.00000
      6       1.1978      1.00000
      7       2.1240      1.00014
      8       2.2919      1.00609
      9       3.5603     -0.00000
     10       4.8099     -0.00000
     11       5.5166     -0.00000
     12       5.7812     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6857      1.00000
      2      -2.2721      1.00000
      3      -1.1957      1.00000
      4      -0.4665      1.00000
      5       0.2977      1.00000
      6       1.1978      1.00000
      7       2.1240      1.00014
      8       2.2919      1.00609
      9       3.5603     -0.00000
     10       4.8099     -0.00000
     11       5.5166     -0.00000
     12       5.7812     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6857      1.00000
      2      -2.2721      1.00000
      3      -1.1957      1.00000
      4      -0.4665      1.00000
      5       0.2977      1.00000
      6       1.1978      1.00000
      7       2.1240      1.00014
      8       2.2919      1.00609
      9       3.5603     -0.00000
     10       4.8099     -0.00000
     11       5.5166     -0.00000
     12       5.7812     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4484      1.00000
      2      -1.3729      1.00000
      3      -1.3727      1.00000
      4      -0.0805      1.00000
      5      -0.0786      1.00000
      6      -0.0350      1.00000
      7       1.6567      1.00000
      8       1.6573      1.00000
      9       3.1402     -0.00461
     10       4.9416     -0.00000
     11       5.3362     -0.00000
     12       5.3370     -0.00000
 Fermi energy:         2.7082797131

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4123      1.00000
      2     -10.0149      1.00000
      3      -8.0379      1.00000
      4      -5.1427      1.00000
      5      -1.8811      1.00000
      6       2.1894      1.00074
      7       4.5330     -0.00000
      8       6.5336     -0.00000
      9       6.7334     -0.00000
     10      10.8381      0.00000
     11      10.8934      0.00000
     12      15.4762      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2043      1.00000
      2      -9.8061      1.00000
      3      -7.8279      1.00000
      4      -4.9285      1.00000
      5      -1.6718      1.00000
      6       2.3934      1.02406
      7       4.7100     -0.00000
      8       6.7061     -0.00000
      9       6.9020     -0.00000
     10      10.9770      0.00000
     11      11.0147      0.00000
     12      12.5783      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2043      1.00000
      2      -9.8061      1.00000
      3      -7.8279      1.00000
      4      -4.9285      1.00000
      5      -1.6718      1.00000
      6       2.3934      1.02406
      7       4.7100     -0.00000
      8       6.7061     -0.00000
      9       6.9020     -0.00000
     10      10.9770      0.00000
     11      11.0147      0.00000
     12      12.5783      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2043      1.00000
      2      -9.8061      1.00000
      3      -7.8279      1.00000
      4      -4.9285      1.00000
      5      -1.6718      1.00000
      6       2.3934      1.02406
      7       4.7100     -0.00000
      8       6.7061     -0.00000
      9       6.9020     -0.00000
     10      10.9770      0.00000
     11      11.0147      0.00000
     12      12.5783      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5803      1.00000
      2      -9.1793      1.00000
      3      -7.1978      1.00000
      4      -4.2871      1.00000
      5      -1.0462      1.00000
      6       2.9805     -0.03319
      7       5.2295     -0.00000
      8       7.1906     -0.00000
      9       7.3705     -0.00000
     10       9.0670      0.00000
     11      10.0657      0.00000
     12      11.4339      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5803      1.00000
      2      -9.1793      1.00000
      3      -7.1978      1.00000
      4      -4.2871      1.00000
      5      -1.0462      1.00000
      6       2.9805     -0.03319
      7       5.2295     -0.00000
      8       7.1906     -0.00000
      9       7.3705     -0.00000
     10       9.0670      0.00000
     11      10.0657      0.00000
     12      11.4339      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5803      1.00000
      2      -9.1793      1.00000
      3      -7.1978      1.00000
      4      -4.2871      1.00000
      5      -1.0462      1.00000
      6       2.9805     -0.03319
      7       5.2295     -0.00000
      8       7.1906     -0.00000
      9       7.3705     -0.00000
     10       9.0670      0.00000
     11      10.0657      0.00000
     12      11.4339      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5395      1.00000
      2      -8.1334      1.00000
      3      -6.1466      1.00000
      4      -3.2231      1.00000
      5      -0.0164      1.00000
      6       3.8187     -0.00000
      7       5.3650     -0.00000
      8       6.2459     -0.00000
      9       6.7407     -0.00000
     10       8.0993     -0.00000
     11       8.2407      0.00000
     12       8.6256      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5395      1.00000
      2      -8.1334      1.00000
      3      -6.1466      1.00000
      4      -3.2231      1.00000
      5      -0.0164      1.00000
      6       3.8187     -0.00000
      7       5.3650     -0.00000
      8       6.2459     -0.00000
      9       6.7407     -0.00000
     10       8.0993     -0.00000
     11       8.2407      0.00000
     12       8.6256      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5395      1.00000
      2      -8.1334      1.00000
      3      -6.1466      1.00000
      4      -3.2231      1.00000
      5      -0.0164      1.00000
      6       3.8187     -0.00000
      7       5.3650     -0.00000
      8       6.2459     -0.00000
      9       6.7407     -0.00000
     10       8.0993     -0.00000
     11       8.2407      0.00000
     12       8.6256      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0800      1.00000
      2      -6.6662      1.00000
      3      -4.6748      1.00000
      4      -1.7594      1.00000
      5       1.2086      1.00000
      6       2.1518      1.00030
      7       3.4605     -0.00000
      8       5.2383     -0.00000
      9       5.4528     -0.00000
     10       7.3886     -0.00000
     11       7.9222     -0.00000
     12       9.2724      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0800      1.00000
      2      -6.6662      1.00000
      3      -4.6748      1.00000
      4      -1.7594      1.00000
      5       1.2086      1.00000
      6       2.1518      1.00030
      7       3.4605     -0.00000
      8       5.2383     -0.00000
      9       5.4528     -0.00000
     10       7.3886     -0.00000
     11       7.9222     -0.00000
     12       9.2725      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0800      1.00000
      2      -6.6662      1.00000
      3      -4.6748      1.00000
      4      -1.7594      1.00000
      5       1.2086      1.00000
      6       2.1518      1.00030
      7       3.4605     -0.00000
      8       5.2383     -0.00000
      9       5.4528     -0.00000
     10       7.3886     -0.00000
     11       7.9222     -0.00000
     12       9.2726      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1982      1.00000
      2      -4.7774      1.00000
      3      -2.8030      1.00000
      4      -1.2414      1.00000
      5      -0.1828      1.00000
      6       0.7515      1.00000
      7       2.3798      1.02113
      8       3.4006     -0.00001
      9       5.1355     -0.00000
     10       6.9627     -0.00000
     11       7.9057     -0.00000
     12       8.9363      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1982      1.00000
      2      -4.7774      1.00000
      3      -2.8030      1.00000
      4      -1.2414      1.00000
      5      -0.1828      1.00000
      6       0.7515      1.00000
      7       2.3798      1.02113
      8       3.4006     -0.00001
      9       5.1355     -0.00000
     10       6.9627     -0.00000
     11       7.9057     -0.00000
     12       8.9363      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.1982      1.00000
      2      -4.7774      1.00000
      3      -2.8030      1.00000
      4      -1.2414      1.00000
      5      -0.1828      1.00000
      6       0.7515      1.00000
      7       2.3798      1.02113
      8       3.4006     -0.00001
      9       5.1355     -0.00000
     10       6.9627     -0.00000
     11       7.9057     -0.00000
     12       8.9363      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9131      1.00000
      2      -3.8778      1.00000
      3      -2.5321      1.00000
      4      -2.4722      1.00000
      5      -0.8286      1.00000
      6       0.0360      1.00000
      7       2.4334      1.03267
      8       2.8143      0.11488
      9       5.2794     -0.00000
     10       5.7367     -0.00000
     11       8.5655      0.00000
     12       9.0800      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9131      1.00000
      2      -3.8778      1.00000
      3      -2.5321      1.00000
      4      -2.4722      1.00000
      5      -0.8286      1.00000
      6       0.0360      1.00000
      7       2.4334      1.03267
      8       2.8143      0.11488
      9       5.2794     -0.00000
     10       5.7367     -0.00000
     11       8.5655      0.00000
     12       9.0800      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9131      1.00000
      2      -3.8778      1.00000
      3      -2.5321      1.00000
      4      -2.4722      1.00000
      5      -0.8286      1.00000
      6       0.0360      1.00000
      7       2.4334      1.03267
      8       2.8143      0.11488
      9       5.2794     -0.00000
     10       5.7367     -0.00000
     11       8.5655      0.00000
     12       9.0800      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7883      1.00000
      2      -9.3882      1.00000
      3      -7.4079      1.00000
      4      -4.5007      1.00000
      5      -1.2543      1.00000
      6       2.7892      0.18890
      7       5.0593     -0.00000
      8       7.0432     -0.00000
      9       7.2266     -0.00000
     10      10.7003      0.00000
     11      10.7699      0.00000
     12      11.4168      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7883      1.00000
      2      -9.3882      1.00000
      3      -7.4079      1.00000
      4      -4.5007      1.00000
      5      -1.2543      1.00000
      6       2.7892      0.18890
      7       5.0593     -0.00000
      8       7.0432     -0.00000
      9       7.2266     -0.00000
     10      10.7003      0.00000
     11      10.7699      0.00000
     12      11.4161      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7883      1.00000
      2      -9.3882      1.00000
      3      -7.4079      1.00000
      4      -4.5007      1.00000
      5      -1.2543      1.00000
      6       2.7892      0.18890
      7       5.0593     -0.00000
      8       7.0432     -0.00000
      9       7.2266     -0.00000
     10      10.7003      0.00000
     11      10.7699      0.00000
     12      11.4197      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9559      1.00000
      2      -8.5519      1.00000
      3      -6.5672      1.00000
      4      -3.6478      1.00000
      5      -0.4250      1.00000
      6       3.5303     -0.00000
      7       5.7120     -0.00000
      8       7.1272     -0.00000
      9       7.7404     -0.00000
     10       8.1600     -0.00000
     11       8.5372      0.00000
     12       9.5288      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9559      1.00000
      2      -8.5519      1.00000
      3      -6.5672      1.00000
      4      -3.6478      1.00000
      5      -0.4250      1.00000
      6       3.5303     -0.00000
      7       5.7120     -0.00000
      8       7.1272     -0.00000
      9       7.7404     -0.00000
     10       8.1600     -0.00000
     11       8.5372      0.00000
     12       9.5288      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9559      1.00000
      2      -8.5519      1.00000
      3      -6.5672      1.00000
      4      -3.6478      1.00000
      5      -0.4250      1.00000
      6       3.5303     -0.00000
      7       5.7120     -0.00000
      8       7.1272     -0.00000
      9       7.7404     -0.00000
     10       8.1600     -0.00000
     11       8.5372      0.00000
     12       9.5288      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9559      1.00000
      2      -8.5519      1.00000
      3      -6.5672      1.00000
      4      -3.6478      1.00000
      5      -0.4250      1.00000
      6       3.5303     -0.00000
      7       5.7120     -0.00000
      8       7.1272     -0.00000
      9       7.7404     -0.00000
     10       8.1600     -0.00000
     11       8.5372      0.00000
     12       9.5288      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9559      1.00000
      2      -8.5519      1.00000
      3      -6.5672      1.00000
      4      -3.6478      1.00000
      5      -0.4250      1.00000
      6       3.5303     -0.00000
      7       5.7120     -0.00000
      8       7.1272     -0.00000
      9       7.7404     -0.00000
     10       8.1600     -0.00000
     11       8.5372      0.00000
     12       9.5288      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9559      1.00000
      2      -8.5519      1.00000
      3      -6.5672      1.00000
      4      -3.6478      1.00000
      5      -0.4250      1.00000
      6       3.5303     -0.00000
      7       5.7120     -0.00000
      8       7.1272     -0.00000
      9       7.7404     -0.00000
     10       8.1600     -0.00000
     11       8.5372      0.00000
     12       9.5288      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7059      1.00000
      2      -7.2954      1.00000
      3      -5.3052      1.00000
      4      -2.3789      1.00000
      5       0.7810      1.00000
      6       3.6124     -0.00000
      7       4.7617     -0.00000
      8       5.3631     -0.00000
      9       6.7220     -0.00000
     10       7.0848     -0.00000
     11       8.1784      0.00000
     12       8.9038      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7059      1.00000
      2      -7.2954      1.00000
      3      -5.3052      1.00000
      4      -2.3789      1.00000
      5       0.7810      1.00000
      6       3.6124     -0.00000
      7       4.7617     -0.00000
      8       5.3631     -0.00000
      9       6.7220     -0.00000
     10       7.0848     -0.00000
     11       8.1784      0.00000
     12       8.9038      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7059      1.00000
      2      -7.2954      1.00000
      3      -5.3052      1.00000
      4      -2.3789      1.00000
      5       0.7810      1.00000
      6       3.6124     -0.00000
      7       4.7617     -0.00000
      8       5.3631     -0.00000
      9       6.7220     -0.00000
     10       7.0848     -0.00000
     11       8.1784      0.00000
     12       8.9038      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7059      1.00000
      2      -7.2954      1.00000
      3      -5.3052      1.00000
      4      -2.3789      1.00000
      5       0.7810      1.00000
      6       3.6124     -0.00000
      7       4.7617     -0.00000
      8       5.3631     -0.00000
      9       6.7220     -0.00000
     10       7.0848     -0.00000
     11       8.1784      0.00000
     12       8.9038      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7059      1.00000
      2      -7.2954      1.00000
      3      -5.3052      1.00000
      4      -2.3789      1.00000
      5       0.7810      1.00000
      6       3.6124     -0.00000
      7       4.7617     -0.00000
      8       5.3631     -0.00000
      9       6.7220     -0.00000
     10       7.0848     -0.00000
     11       8.1784      0.00000
     12       8.9038      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7059      1.00000
      2      -7.2954      1.00000
      3      -5.3052      1.00000
      4      -2.3789      1.00000
      5       0.7810      1.00000
      6       3.6124     -0.00000
      7       4.7617     -0.00000
      8       5.3631     -0.00000
      9       6.7220     -0.00000
     10       7.0848     -0.00000
     11       8.1784      0.00000
     12       8.9038      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0353      1.00000
      2      -5.6164      1.00000
      3      -3.6273      1.00000
      4      -0.7895      1.00000
      5       0.4861      1.00000
      6       1.9285      1.00000
      7       2.7159      0.46781
      8       3.9492     -0.00000
      9       6.0781     -0.00000
     10       6.6663     -0.00000
     11       7.6039     -0.00000
     12       8.3185      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0353      1.00000
      2      -5.6164      1.00000
      3      -3.6273      1.00000
      4      -0.7895      1.00000
      5       0.4861      1.00000
      6       1.9285      1.00000
      7       2.7159      0.46781
      8       3.9492     -0.00000
      9       6.0781     -0.00000
     10       6.6663     -0.00000
     11       7.6039     -0.00000
     12       8.3185      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0353      1.00000
      2      -5.6164      1.00000
      3      -3.6273      1.00000
      4      -0.7895      1.00000
      5       0.4861      1.00000
      6       1.9285      1.00000
      7       2.7159      0.46781
      8       3.9492     -0.00000
      9       6.0781     -0.00000
     10       6.6663     -0.00000
     11       7.6039     -0.00000
     12       8.3185      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0353      1.00000
      2      -5.6164      1.00000
      3      -3.6273      1.00000
      4      -0.7895      1.00000
      5       0.4861      1.00000
      6       1.9285      1.00000
      7       2.7159      0.46781
      8       3.9492     -0.00000
      9       6.0781     -0.00000
     10       6.6663     -0.00000
     11       7.6039     -0.00000
     12       8.3185      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0353      1.00000
      2      -5.6164      1.00000
      3      -3.6273      1.00000
      4      -0.7895      1.00000
      5       0.4861      1.00000
      6       1.9285      1.00000
      7       2.7159      0.46781
      8       3.9492     -0.00000
      9       6.0781     -0.00000
     10       6.6663     -0.00000
     11       7.6039     -0.00000
     12       8.3185      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0353      1.00000
      2      -5.6164      1.00000
      3      -3.6273      1.00000
      4      -0.7895      1.00000
      5       0.4861      1.00000
      6       1.9285      1.00000
      7       2.7159      0.46781
      8       3.9492     -0.00000
      9       6.0781     -0.00000
     10       6.6663     -0.00000
     11       7.6039     -0.00000
     12       8.3185      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9415      1.00000
      2      -3.5231      1.00000
      3      -2.4403      1.00000
      4      -1.6718      1.00000
      5      -0.9218      1.00000
      6       0.9840      1.00000
      7       1.7562      1.00000
      8       3.9625     -0.00000
      9       4.5272     -0.00000
     10       6.7193     -0.00000
     11       7.1537     -0.00000
     12       8.0784     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9415      1.00000
      2      -3.5231      1.00000
      3      -2.4403      1.00000
      4      -1.6718      1.00000
      5      -0.9218      1.00000
      6       0.9840      1.00000
      7       1.7562      1.00000
      8       3.9625     -0.00000
      9       4.5272     -0.00000
     10       6.7193     -0.00000
     11       7.1537     -0.00000
     12       8.0784     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9415      1.00000
      2      -3.5231      1.00000
      3      -2.4403      1.00000
      4      -1.6718      1.00000
      5      -0.9218      1.00000
      6       0.9840      1.00000
      7       1.7562      1.00000
      8       3.9625     -0.00000
      9       4.5272     -0.00000
     10       6.7193     -0.00000
     11       7.1537     -0.00000
     12       8.0784     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9415      1.00000
      2      -3.5231      1.00000
      3      -2.4403      1.00000
      4      -1.6718      1.00000
      5      -0.9218      1.00000
      6       0.9840      1.00000
      7       1.7562      1.00000
      8       3.9625     -0.00000
      9       4.5272     -0.00000
     10       6.7193     -0.00000
     11       7.1537     -0.00000
     12       8.0784     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9415      1.00000
      2      -3.5231      1.00000
      3      -2.4403      1.00000
      4      -1.6718      1.00000
      5      -0.9218      1.00000
      6       0.9840      1.00000
      7       1.7562      1.00000
      8       3.9625     -0.00000
      9       4.5272     -0.00000
     10       6.7193     -0.00000
     11       7.1537     -0.00000
     12       8.0784     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9415      1.00000
      2      -3.5231      1.00000
      3      -2.4403      1.00000
      4      -1.6718      1.00000
      5      -0.9218      1.00000
      6       0.9840      1.00000
      7       1.7562      1.00000
      8       3.9625     -0.00000
      9       4.5272     -0.00000
     10       6.7193     -0.00000
     11       7.1537     -0.00000
     12       8.0784     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9144      1.00000
      2      -7.5049      1.00000
      3      -5.5155      1.00000
      4      -2.5881      1.00000
      5       0.5933      1.00000
      6       4.2939     -0.00000
      7       5.6949     -0.00000
      8       6.1511     -0.00000
      9       6.8376     -0.00000
     10       7.1830     -0.00000
     11       7.3205     -0.00000
     12       8.7087      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.9144      1.00000
      2      -7.5049      1.00000
      3      -5.5155      1.00000
      4      -2.5881      1.00000
      5       0.5933      1.00000
      6       4.2939     -0.00000
      7       5.6949     -0.00000
      8       6.1511     -0.00000
      9       6.8376     -0.00000
     10       7.1830     -0.00000
     11       7.3205     -0.00000
     12       8.7087      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9144      1.00000
      2      -7.5049      1.00000
      3      -5.5155      1.00000
      4      -2.5881      1.00000
      5       0.5933      1.00000
      6       4.2939     -0.00000
      7       5.6949     -0.00000
      8       6.1511     -0.00000
      9       6.8376     -0.00000
     10       7.1830     -0.00000
     11       7.3205     -0.00000
     12       8.7087      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4536      1.00000
      2      -6.0362      1.00000
      3      -4.0445      1.00000
      4      -1.1381      1.00000
      5       1.7912      1.00000
      6       2.7391      0.37011
      7       4.0308     -0.00000
      8       4.7755     -0.00000
      9       5.6799     -0.00000
     10       5.9824     -0.00000
     11       6.6619     -0.00000
     12       7.7865     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4536      1.00000
      2      -6.0362      1.00000
      3      -4.0445      1.00000
      4      -1.1381      1.00000
      5       1.7912      1.00000
      6       2.7391      0.37011
      7       4.0308     -0.00000
      8       4.7755     -0.00000
      9       5.6799     -0.00000
     10       5.9824     -0.00000
     11       6.6619     -0.00000
     12       7.7865     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4536      1.00000
      2      -6.0362      1.00000
      3      -4.0445      1.00000
      4      -1.1381      1.00000
      5       1.7912      1.00000
      6       2.7391      0.37011
      7       4.0308     -0.00000
      8       4.7755     -0.00000
      9       5.6799     -0.00000
     10       5.9824     -0.00000
     11       6.6619     -0.00000
     12       7.7865     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4536      1.00000
      2      -6.0362      1.00000
      3      -4.0445      1.00000
      4      -1.1381      1.00000
      5       1.7912      1.00000
      6       2.7391      0.37011
      7       4.0308     -0.00000
      8       4.7755     -0.00000
      9       5.6799     -0.00000
     10       5.9824     -0.00000
     11       6.6619     -0.00000
     12       7.7865     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4536      1.00000
      2      -6.0362      1.00000
      3      -4.0445      1.00000
      4      -1.1381      1.00000
      5       1.7912      1.00000
      6       2.7391      0.37011
      7       4.0308     -0.00000
      8       4.7755     -0.00000
      9       5.6799     -0.00000
     10       5.9824     -0.00000
     11       6.6619     -0.00000
     12       7.7865     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4536      1.00000
      2      -6.0362      1.00000
      3      -4.0445      1.00000
      4      -1.1381      1.00000
      5       1.7912      1.00000
      6       2.7391      0.37011
      7       4.0308     -0.00000
      8       4.7755     -0.00000
      9       5.6799     -0.00000
     10       5.9824     -0.00000
     11       6.6619     -0.00000
     12       7.7865     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5702      1.00000
      2      -4.1472      1.00000
      3      -2.1801      1.00000
      4      -0.6259      1.00000
      5       0.4167      1.00000
      6       1.3476      1.00000
      7       2.9272     -0.03238
      8       3.7627     -0.00000
      9       4.4517     -0.00000
     10       5.4400     -0.00000
     11       6.2218     -0.00000
     12       7.6463     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5702      1.00000
      2      -4.1472      1.00000
      3      -2.1801      1.00000
      4      -0.6259      1.00000
      5       0.4167      1.00000
      6       1.3476      1.00000
      7       2.9272     -0.03238
      8       3.7627     -0.00000
      9       4.4517     -0.00000
     10       5.4400     -0.00000
     11       6.2218     -0.00000
     12       7.6463     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5702      1.00000
      2      -4.1472      1.00000
      3      -2.1801      1.00000
      4      -0.6259      1.00000
      5       0.4167      1.00000
      6       1.3476      1.00000
      7       2.9272     -0.03238
      8       3.7627     -0.00000
      9       4.4517     -0.00000
     10       5.4400     -0.00000
     11       6.2218     -0.00000
     12       7.6462     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5702      1.00000
      2      -4.1472      1.00000
      3      -2.1801      1.00000
      4      -0.6259      1.00000
      5       0.4167      1.00000
      6       1.3476      1.00000
      7       2.9272     -0.03238
      8       3.7627     -0.00000
      9       4.4517     -0.00000
     10       5.4400     -0.00000
     11       6.2218     -0.00000
     12       7.6462     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5702      1.00000
      2      -4.1472      1.00000
      3      -2.1801      1.00000
      4      -0.6259      1.00000
      5       0.4167      1.00000
      6       1.3476      1.00000
      7       2.9272     -0.03238
      8       3.7627     -0.00000
      9       4.4517     -0.00000
     10       5.4400     -0.00000
     11       6.2218     -0.00000
     12       7.6462     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5702      1.00000
      2      -4.1472      1.00000
      3      -2.1801      1.00000
      4      -0.6259      1.00000
      5       0.4167      1.00000
      6       1.3476      1.00000
      7       2.9272     -0.03238
      8       3.7627     -0.00000
      9       4.4517     -0.00000
     10       5.4400     -0.00000
     11       6.2218     -0.00000
     12       7.6463     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2888      1.00000
      2      -3.2478      1.00000
      3      -1.8998      1.00000
      4      -1.8584      1.00000
      5      -0.2295      1.00000
      6       0.6571      1.00000
      7       2.9211     -0.03057
      8       3.1568     -0.00340
      9       4.2950     -0.00000
     10       5.6216     -0.00000
     11       5.9982     -0.00000
     12       6.4766     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2888      1.00000
      2      -3.2478      1.00000
      3      -1.8998      1.00000
      4      -1.8584      1.00000
      5      -0.2295      1.00000
      6       0.6571      1.00000
      7       2.9211     -0.03057
      8       3.1568     -0.00340
      9       4.2950     -0.00000
     10       5.6216     -0.00000
     11       5.9982     -0.00000
     12       6.4766     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2888      1.00000
      2      -3.2478      1.00000
      3      -1.8998      1.00000
      4      -1.8584      1.00000
      5      -0.2295      1.00000
      6       0.6571      1.00000
      7       2.9211     -0.03057
      8       3.1568     -0.00340
      9       4.2950     -0.00000
     10       5.6216     -0.00000
     11       5.9982     -0.00000
     12       6.4766     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7799      1.00000
      2      -4.3564      1.00000
      3      -2.3783      1.00000
      4       0.3593      1.00000
      5       1.5361      1.00000
      6       1.8286      1.00000
      7       2.9989     -0.02964
      8       3.2887     -0.00016
      9       4.0417     -0.00000
     10       4.7910     -0.00000
     11       5.6247     -0.00000
     12       7.3585     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7799      1.00000
      2      -4.3564      1.00000
      3      -2.3783      1.00000
      4       0.3593      1.00000
      5       1.5361      1.00000
      6       1.8286      1.00000
      7       2.9989     -0.02964
      8       3.2887     -0.00016
      9       4.0417     -0.00000
     10       4.7910     -0.00000
     11       5.6247     -0.00000
     12       7.3585     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7799      1.00000
      2      -4.3564      1.00000
      3      -2.3783      1.00000
      4       0.3593      1.00000
      5       1.5361      1.00000
      6       1.8286      1.00000
      7       2.9989     -0.02964
      8       3.2887     -0.00016
      9       4.0417     -0.00000
     10       4.7910     -0.00000
     11       5.6247     -0.00000
     12       7.3585     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6857      1.00000
      2      -2.2721      1.00000
      3      -1.1957      1.00000
      4      -0.4665      1.00000
      5       0.2977      1.00000
      6       1.1978      1.00000
      7       2.1240      1.00014
      8       2.2919      1.00609
      9       3.5603     -0.00000
     10       4.8099     -0.00000
     11       5.5166     -0.00000
     12       5.7812     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6857      1.00000
      2      -2.2721      1.00000
      3      -1.1957      1.00000
      4      -0.4665      1.00000
      5       0.2977      1.00000
      6       1.1978      1.00000
      7       2.1240      1.00014
      8       2.2919      1.00609
      9       3.5603     -0.00000
     10       4.8099     -0.00000
     11       5.5166     -0.00000
     12       5.7812     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6857      1.00000
      2      -2.2721      1.00000
      3      -1.1957      1.00000
      4      -0.4665      1.00000
      5       0.2977      1.00000
      6       1.1978      1.00000
      7       2.1240      1.00014
      8       2.2919      1.00609
      9       3.5603     -0.00000
     10       4.8099     -0.00000
     11       5.5166     -0.00000
     12       5.7812     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6857      1.00000
      2      -2.2721      1.00000
      3      -1.1957      1.00000
      4      -0.4665      1.00000
      5       0.2977      1.00000
      6       1.1978      1.00000
      7       2.1240      1.00014
      8       2.2919      1.00609
      9       3.5603     -0.00000
     10       4.8099     -0.00000
     11       5.5166     -0.00000
     12       5.7812     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6857      1.00000
      2      -2.2721      1.00000
      3      -1.1957      1.00000
      4      -0.4665      1.00000
      5       0.2977      1.00000
      6       1.1978      1.00000
      7       2.1240      1.00014
      8       2.2919      1.00609
      9       3.5603     -0.00000
     10       4.8099     -0.00000
     11       5.5166     -0.00000
     12       5.7812     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6857      1.00000
      2      -2.2721      1.00000
      3      -1.1957      1.00000
      4      -0.4665      1.00000
      5       0.2977      1.00000
      6       1.1978      1.00000
      7       2.1240      1.00014
      8       2.2919      1.00609
      9       3.5603     -0.00000
     10       4.8099     -0.00000
     11       5.5166     -0.00000
     12       5.7812     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4484      1.00000
      2      -1.3729      1.00000
      3      -1.3727      1.00000
      4      -0.0805      1.00000
      5      -0.0786      1.00000
      6      -0.0350      1.00000
      7       1.6567      1.00000
      8       1.6573      1.00000
      9       3.1402     -0.00461
     10       4.9416     -0.00000
     11       5.3362     -0.00000
     12       5.3370     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.085  13.802  -0.000  -0.002  -0.000  -0.000  -0.007  -0.000
 13.802  23.556  -0.000  -0.004  -0.000  -0.000  -0.011  -0.000
 -0.000  -0.000   1.879   0.000   0.000   5.468   0.000   0.000
 -0.002  -0.004   0.000   1.880  -0.000   0.000   5.471  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000  -0.000   5.468   0.000   0.000  15.774   0.000   0.000
 -0.007  -0.011   0.000   5.471  -0.000   0.000  15.782  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.085  13.802  -0.000  -0.002  -0.000  -0.000  -0.007  -0.000
 13.802  23.556  -0.000  -0.004  -0.000  -0.000  -0.011  -0.000
 -0.000  -0.000   1.879   0.000   0.000   5.468   0.000   0.000
 -0.002  -0.004   0.000   1.880  -0.000   0.000   5.471  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000  -0.000   5.468   0.000   0.000  15.774   0.000   0.000
 -0.007  -0.011   0.000   5.471  -0.000   0.000  15.782  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
116.110 -62.016   0.000  -0.191   0.000  -0.000  -0.007  -0.000
-62.016  33.124  -0.000   0.093  -0.000   0.000   0.005   0.000
  0.000  -0.000   2.111   0.000  -0.000  -0.327   0.000   0.000
 -0.191   0.093   0.000   1.667   0.000  -0.000  -0.256  -0.000
  0.000  -0.000  -0.000   0.000   2.111   0.000  -0.000  -0.327
 -0.000   0.000  -0.327  -0.000   0.000   0.051   0.000  -0.000
 -0.007   0.005   0.000  -0.256  -0.000   0.000   0.039   0.000
 -0.000   0.000   0.000  -0.000  -0.327  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0014: real time      0.0015
    FORHF :  cpu time    267.5801: real time    269.4957
    FORNL :  cpu time      0.3731: real time      0.3783
    FORCOR:  cpu time      1.8838: real time      1.8948
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.350E-06 0.604E-07 0.157E+03   0.535E-13 0.348E-13 -.156E+03   -.388E-06 -.211E-06 -.111E+01
   0.325E-07 -.351E-06 0.537E+02   -.162E-12 -.977E-13 -.535E+02   -.478E-07 0.245E-06 -.203E+00
   -.306E-06 -.698E-07 -.537E+02   0.156E-12 0.935E-13 0.535E+02   0.546E-06 0.108E-06 0.206E+00
   -.143E-06 0.122E-06 -.157E+03   -.465E-13 -.258E-13 0.156E+03   0.149E-06 -.159E-06 0.112E+01
 -----------------------------------------------------------------------------------------------
   -.135E-06 -.263E-06 -.726E-02   0.721E-15 0.484E-14 0.284E-13   0.259E-06 -.176E-07 0.175E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000001     -0.000000      0.020106
      1.42873      0.82488      2.34134        -0.000001     -0.000000      0.003331
      2.85746      1.64976      4.60972         0.000001      0.000000     -0.006068
      0.00000      0.00000      6.94981         0.000000      0.000000     -0.017369
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.011815


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.94554993 eV

  energy  without entropy=      -10.94229122  energy(sigma->0) =      -10.94446369
 
 d Force = 0.1677262E-03[ 0.143E-03, 0.192E-03]  d Energy = 0.1922378E-03-0.245E-04
 d Force =-0.1214108E+01[-0.121E+01,-0.121E+01]  d Ewald  =-0.1214108E+01 0.271E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.8701: real time      1.8815


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.169E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  33.7387
 eigenvalue spectrum of G is 33.7387


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0054: real time      0.0541
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0495: real time      0.0498
    POTLOK:  cpu time      1.8698: real time      1.8818
    EDDIAG:  cpu time    324.8056: real time    327.5366
    CHARGE:  cpu time      0.2017: real time      0.2034
 writing wavefunctions
     LOOP+:  cpu time   4515.1027: real time   4552.3361


--------------------------------------- Iteration     40(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6453: real time      0.6509
    SETDIJ:  cpu time      1.2225: real time      1.2282
    TRIAL :  cpu time    323.8294: real time    326.4968
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2025: real time      0.2043
    --------------------------------------------
      LOOP:  cpu time    325.9098: real time    328.5911

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1271598E-01  (-0.5369330E-02)
 number of electron      12.0000000 magnetization      -0.0000017
 augmentation part       -0.0009104 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       292.56521229
  -Hartree energ DENC   =      -523.06085490
  -exchange      EXHF   =        26.59826962
  -V(xc)+E(xc)   XCENC  =       -66.85707261
  PAW double counting   =     81018.14532057   -80937.38597888
  entropy T*S    EENTRO =        -0.00248791
  eigenvalues    EBANDS =       -35.84458509
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93282715 eV

  energy without entropy =      -10.93033925  energy(sigma->0) =      -10.93199785
  exchange ACFDT corr.  =        -0.00427054  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6440: real time      0.6495
    SETDIJ:  cpu time      1.2235: real time      1.2288
    TRIAL :  cpu time    323.1859: real time    325.8257
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2026: real time      0.2044
    --------------------------------------------
      LOOP:  cpu time    325.2595: real time    327.9120

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4342278E-02  (-0.4344535E-02)
 number of electron      12.0000000 magnetization      -0.0000017
 augmentation part       -0.0008715 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       292.56521229
  -Hartree energ DENC   =      -523.72916931
  -exchange      EXHF   =        26.60371040
  -V(xc)+E(xc)   XCENC  =       -66.85530962
  PAW double counting   =     81018.48204010   -80937.72277605
  entropy T*S    EENTRO =        -0.00243184
  eigenvalues    EBANDS =       -35.18782250
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93716943 eV

  energy without entropy =      -10.93473759  energy(sigma->0) =      -10.93635882
  exchange ACFDT corr.  =        -0.00425849  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6437: real time      0.6493
    SETDIJ:  cpu time      1.2244: real time      1.2298
    TRIAL :  cpu time    324.2916: real time    326.9533
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2029: real time      0.2047
    --------------------------------------------
      LOOP:  cpu time    326.3662: real time    329.0407

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3505632E-02  (-0.2868768E-02)
 number of electron      12.0000000 magnetization      -0.0000018
 augmentation part       -0.0008235 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       292.56521229
  -Hartree energ DENC   =      -524.20655146
  -exchange      EXHF   =        26.60840750
  -V(xc)+E(xc)   XCENC  =       -66.85377838
  PAW double counting   =     81025.04113381   -80944.28187460
  entropy T*S    EENTRO =        -0.00243613
  eigenvalues    EBANDS =       -34.72022554
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94067506 eV

  energy without entropy =      -10.93823893  energy(sigma->0) =      -10.93986302
  exchange ACFDT corr.  =        -0.00417514  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6492
    SETDIJ:  cpu time      1.2234: real time      1.2287
    TRIAL :  cpu time    323.4239: real time    326.0803
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2027: real time      0.2044
    --------------------------------------------
      LOOP:  cpu time    325.4972: real time    328.1663

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2298130E-02  (-0.1653941E-02)
 number of electron      12.0000000 magnetization      -0.0000019
 augmentation part       -0.0007765 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       292.56521229
  -Hartree energ DENC   =      -524.23596115
  -exchange      EXHF   =        26.61010871
  -V(xc)+E(xc)   XCENC  =       -66.85323735
  PAW double counting   =     81036.73739680   -80955.97806096
  entropy T*S    EENTRO =        -0.00246280
  eigenvalues    EBANDS =       -34.69542857
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94297319 eV

  energy without entropy =      -10.94051039  energy(sigma->0) =      -10.94215226
  exchange ACFDT corr.  =        -0.00424509  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6438: real time      0.6496
    SETDIJ:  cpu time      1.2215: real time      1.2272
    TRIAL :  cpu time    323.4835: real time    326.1514
    CORREC:  cpu time      0.0030: real time      0.0031
    CHARGE:  cpu time      0.2029: real time      0.2046
    --------------------------------------------
      LOOP:  cpu time    325.5554: real time    328.2365

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1310299E-02  (-0.9093079E-03)
 number of electron      12.0000000 magnetization      -0.0000020
 augmentation part       -0.0007370 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       292.56521229
  -Hartree energ DENC   =      -524.04194659
  -exchange      EXHF   =        26.60976176
  -V(xc)+E(xc)   XCENC  =       -66.85338465
  PAW double counting   =     81051.67640014   -80970.91683055
  entropy T*S    EENTRO =        -0.00247265
  eigenvalues    EBANDS =       -34.89046625
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94428349 eV

  energy without entropy =      -10.94181084  energy(sigma->0) =      -10.94345928
  exchange ACFDT corr.  =        -0.00422640  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6444: real time      0.6503
    SETDIJ:  cpu time      1.2210: real time      1.2263
    TRIAL :  cpu time    323.4954: real time    326.1614
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2028: real time      0.2049
    --------------------------------------------
      LOOP:  cpu time    325.5672: real time    328.2466

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7129612E-03  (-0.5056028E-03)
 number of electron      12.0000000 magnetization      -0.0000021
 augmentation part       -0.0007079 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       292.56521229
  -Hartree energ DENC   =      -523.90735068
  -exchange      EXHF   =        26.60904335
  -V(xc)+E(xc)   XCENC  =       -66.85366226
  PAW double counting   =     81069.95578819   -80989.19612798
  entropy T*S    EENTRO =        -0.00245945
  eigenvalues    EBANDS =       -35.02485987
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94499645 eV

  energy without entropy =      -10.94253700  energy(sigma->0) =      -10.94417664
  exchange ACFDT corr.  =        -0.00421769  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6437: real time      0.6494
    SETDIJ:  cpu time      1.2191: real time      1.2248
    TRIAL :  cpu time    324.4973: real time    327.1515
    CORREC:  cpu time      0.0030: real time      0.0031
    CHARGE:  cpu time      0.2023: real time      0.2040
    --------------------------------------------
      LOOP:  cpu time    326.5664: real time    329.2337

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4075982E-03  (-0.3041559E-03)
 number of electron      12.0000000 magnetization      -0.0000021
 augmentation part       -0.0006875 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       292.56521229
  -Hartree energ DENC   =      -523.90868768
  -exchange      EXHF   =        26.60873713
  -V(xc)+E(xc)   XCENC  =       -66.85380791
  PAW double counting   =     81089.51381084   -81008.75412602
  entropy T*S    EENTRO =        -0.00243849
  eigenvalues    EBANDS =       -35.02351640
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94540405 eV

  energy without entropy =      -10.94296556  energy(sigma->0) =      -10.94459122
  exchange ACFDT corr.  =        -0.00420475  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6442: real time      0.6500
    SETDIJ:  cpu time      1.2210: real time      1.2261
    TRIAL :  cpu time    323.6589: real time    326.3298
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2027: real time      0.2045
    --------------------------------------------
      LOOP:  cpu time    325.7306: real time    328.4142

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2428655E-03  (-0.1717816E-03)
 number of electron      12.0000000 magnetization      -0.0000021
 augmentation part       -0.0006718 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       292.56521229
  -Hartree energ DENC   =      -523.96104823
  -exchange      EXHF   =        26.60875228
  -V(xc)+E(xc)   XCENC  =       -66.85384297
  PAW double counting   =     81109.52535925   -81028.76570635
  entropy T*S    EENTRO =        -0.00242318
  eigenvalues    EBANDS =       -34.97136786
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94564692 eV

  energy without entropy =      -10.94322374  energy(sigma->0) =      -10.94483919
  exchange ACFDT corr.  =        -0.00418346  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   9)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6493
    SETDIJ:  cpu time      1.2197: real time      1.2250
    TRIAL :  cpu time    324.7245: real time    327.3819
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2032: real time      0.2049
    --------------------------------------------
      LOOP:  cpu time    326.7947: real time    329.4648

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1429512E-03  (-0.1103132E-03)
 number of electron      12.0000000 magnetization      -0.0000021
 augmentation part       -0.0006577 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       292.56521229
  -Hartree energ DENC   =      -523.98249089
  -exchange      EXHF   =        26.60880561
  -V(xc)+E(xc)   XCENC  =       -66.85385687
  PAW double counting   =     81129.91126356   -81049.15162897
  entropy T*S    EENTRO =        -0.00241504
  eigenvalues    EBANDS =       -34.95010458
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94578987 eV

  energy without entropy =      -10.94337483  energy(sigma->0) =      -10.94498486
  exchange ACFDT corr.  =        -0.00416882  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(  10)  ---------------------------------------


    POTLOK:  cpu time      0.6438: real time      0.6495
    SETDIJ:  cpu time      1.2352: real time      1.2407
    TRIAL :  cpu time    323.2594: real time    325.9323
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2031: real time      0.2049
    --------------------------------------------
      LOOP:  cpu time    325.3451: real time    328.0308

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9174371E-04  (-0.6230885E-04)
 number of electron      12.0000000 magnetization      -0.0000021
 augmentation part       -0.0006439 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       292.56521229
  -Hartree energ DENC   =      -523.96582415
  -exchange      EXHF   =        26.60879255
  -V(xc)+E(xc)   XCENC  =       -66.85387975
  PAW double counting   =     81151.22602598   -81070.46642759
  entropy T*S    EENTRO =        -0.00240880
  eigenvalues    EBANDS =       -34.96679906
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94588161 eV

  energy without entropy =      -10.94347281  energy(sigma->0) =      -10.94507868
  exchange ACFDT corr.  =        -0.00418576  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(  11)  ---------------------------------------


    POTLOK:  cpu time      0.6433: real time      0.6491
    SETDIJ:  cpu time      1.2296: real time      1.2349
    TRIAL :  cpu time    323.7320: real time    326.3958
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2031: real time      0.2049
    --------------------------------------------
      LOOP:  cpu time    325.8115: real time    328.4882

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5075522E-04  (-0.3318777E-04)
 number of electron      12.0000000 magnetization      -0.0000020
 augmentation part       -0.0006313 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       292.56521229
  -Hartree energ DENC   =      -523.94547621
  -exchange      EXHF   =        26.60878793
  -V(xc)+E(xc)   XCENC  =       -66.85388698
  PAW double counting   =     81174.03524953   -81093.27569334
  entropy T*S    EENTRO =        -0.00240073
  eigenvalues    EBANDS =       -34.98714994
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94593237 eV

  energy without entropy =      -10.94353164  energy(sigma->0) =      -10.94513213
  exchange ACFDT corr.  =        -0.00417835  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(  12)  ---------------------------------------


    POTLOK:  cpu time      0.6437: real time      0.6493
    SETDIJ:  cpu time      1.2315: real time      1.2368
    TRIAL :  cpu time    323.8403: real time    326.4779
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2032: real time      0.2049
    --------------------------------------------
      LOOP:  cpu time    325.9220: real time    328.5723

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2712409E-04  (-0.1810762E-04)
 number of electron      12.0000000 magnetization      -0.0000020
 augmentation part       -0.0006208 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       292.56521229
  -Hartree energ DENC   =      -523.94381327
  -exchange      EXHF   =        26.60885082
  -V(xc)+E(xc)   XCENC  =       -66.85386558
  PAW double counting   =     81196.49941899   -81115.73984457
  entropy T*S    EENTRO =        -0.00239135
  eigenvalues    EBANDS =       -34.98895059
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94595949 eV

  energy without entropy =      -10.94356814  energy(sigma->0) =      -10.94516238
  exchange ACFDT corr.  =        -0.00415019  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(  13)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6491
    SETDIJ:  cpu time      1.2340: real time      1.2394
    TRIAL :  cpu time    322.8165: real time    325.4476
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2031: real time      0.2049
    --------------------------------------------
      LOOP:  cpu time    324.9007: real time    327.5447

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1487767E-04  (-0.1039697E-04)
 number of electron      12.0000000 magnetization      -0.0000020
 augmentation part       -0.0006125 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       292.56521229
  -Hartree energ DENC   =      -523.95577301
  -exchange      EXHF   =        26.60894199
  -V(xc)+E(xc)   XCENC  =       -66.85383321
  PAW double counting   =     81217.08631715   -81136.32673241
  entropy T*S    EENTRO =        -0.00238306
  eigenvalues    EBANDS =       -34.97714897
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94597437 eV

  energy without entropy =      -10.94359131  energy(sigma->0) =      -10.94518002
  exchange ACFDT corr.  =        -0.00414136  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(  14)  ---------------------------------------


    POTLOK:  cpu time      0.6444: real time      0.6501
    SETDIJ:  cpu time      1.2352: real time      1.2406
    TRIAL :  cpu time    324.3378: real time    327.0073
    CORREC:  cpu time      0.0031: real time      0.0031
    EDDIAG:  cpu time    324.6522: real time    327.3890
    CHARGE:  cpu time      0.2027: real time      0.2044
    --------------------------------------------
      LOOP:  cpu time    651.0760: real time    656.4952

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8561503E-05  (-0.6042511E-05)
 number of electron      12.0000000 magnetization      -0.0000019
 augmentation part       -0.0006072 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       292.56521229
  -Hartree energ DENC   =      -523.96587369
  -exchange      EXHF   =        26.60900096
  -V(xc)+E(xc)   XCENC  =       -66.85381308
  PAW double counting   =     81234.68409835   -81153.92454149
  entropy T*S    EENTRO =        -0.00237711
  eigenvalues    EBANDS =       -34.96711319
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94598293 eV

  energy without entropy =      -10.94360582  energy(sigma->0) =      -10.94519056
  exchange ACFDT corr.  =        -0.00413359  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   1.1147


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4439       2 -70.3303       3 -70.3313       4 -70.4459
 
 
 
 E-fermi :   2.7066     XC(G=0):  -4.7650     alpha+bet : -8.1680

 Fermi energy:         2.7066163755

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4345      1.00000
      2     -10.0254      1.00000
      3      -8.0411      1.00000
      4      -5.1217      1.00000
      5      -1.8717      1.00000
      6       2.2261      1.00171
      7       4.5431     -0.00000
      8       6.5382     -0.00000
      9       6.7463     -0.00000
     10      10.8367      0.00000
     11      10.9087      0.00000
     12      15.4546      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2266      1.00000
      2      -9.8166      1.00000
      3      -7.8312      1.00000
      4      -4.9076      1.00000
      5      -1.6625      1.00000
      6       2.4293      1.03195
      7       4.7200     -0.00000
      8       6.7105     -0.00000
      9       6.9146     -0.00000
     10      10.9768      0.00000
     11      11.0259      0.00000
     12      12.5592      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2266      1.00000
      2      -9.8166      1.00000
      3      -7.8312      1.00000
      4      -4.9076      1.00000
      5      -1.6625      1.00000
      6       2.4293      1.03195
      7       4.7200     -0.00000
      8       6.7105     -0.00000
      9       6.9146     -0.00000
     10      10.9768      0.00000
     11      11.0259      0.00000
     12      12.5592      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2266      1.00000
      2      -9.8166      1.00000
      3      -7.8312      1.00000
      4      -4.9076      1.00000
      5      -1.6625      1.00000
      6       2.4293      1.03195
      7       4.7200     -0.00000
      8       6.7105     -0.00000
      9       6.9146     -0.00000
     10      10.9768      0.00000
     11      11.0259      0.00000
     12      12.5592      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6028      1.00000
      2      -9.1900      1.00000
      3      -7.2013      1.00000
      4      -4.2666      1.00000
      5      -1.0375      1.00000
      6       3.0137     -0.02637
      7       5.2389     -0.00000
      8       7.1933     -0.00000
      9       7.3808     -0.00000
     10       9.0466      0.00000
     11      10.0563      0.00000
     12      11.4392      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.6028      1.00000
      2      -9.1900      1.00000
      3      -7.2013      1.00000
      4      -4.2666      1.00000
      5      -1.0375      1.00000
      6       3.0137     -0.02637
      7       5.2389     -0.00000
      8       7.1933     -0.00000
      9       7.3808     -0.00000
     10       9.0466      0.00000
     11      10.0563      0.00000
     12      11.4392      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.6028      1.00000
      2      -9.1900      1.00000
      3      -7.2013      1.00000
      4      -4.2666      1.00000
      5      -1.0375      1.00000
      6       3.0137     -0.02637
      7       5.2389     -0.00000
      8       7.1933     -0.00000
      9       7.3808     -0.00000
     10       9.0466      0.00000
     11      10.0563      0.00000
     12      11.4392      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5624      1.00000
      2      -8.1444      1.00000
      3      -6.1505      1.00000
      4      -3.2029      1.00000
      5      -0.0085      1.00000
      6       3.8419     -0.00000
      7       5.3504     -0.00000
      8       6.2487     -0.00000
      9       6.7321     -0.00000
     10       8.1021     -0.00000
     11       8.2430      0.00000
     12       8.6309      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5624      1.00000
      2      -8.1444      1.00000
      3      -6.1505      1.00000
      4      -3.2029      1.00000
      5      -0.0085      1.00000
      6       3.8419     -0.00000
      7       5.3504     -0.00000
      8       6.2487     -0.00000
      9       6.7321     -0.00000
     10       8.1021     -0.00000
     11       8.2430      0.00000
     12       8.6309      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5624      1.00000
      2      -8.1444      1.00000
      3      -6.1505      1.00000
      4      -3.2029      1.00000
      5      -0.0085      1.00000
      6       3.8419     -0.00000
      7       5.3504     -0.00000
      8       6.2487     -0.00000
      9       6.7321     -0.00000
     10       8.1021     -0.00000
     11       8.2430      0.00000
     12       8.6309      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1035      1.00000
      2      -6.6775      1.00000
      3      -4.6792      1.00000
      4      -1.7402      1.00000
      5       1.2077      1.00000
      6       2.1326      1.00019
      7       3.4497     -0.00000
      8       5.2387     -0.00000
      9       5.4756     -0.00000
     10       7.3965     -0.00000
     11       7.9397     -0.00000
     12       9.2745      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1035      1.00000
      2      -6.6775      1.00000
      3      -4.6792      1.00000
      4      -1.7402      1.00000
      5       1.2077      1.00000
      6       2.1326      1.00019
      7       3.4497     -0.00000
      8       5.2387     -0.00000
      9       5.4756     -0.00000
     10       7.3965     -0.00000
     11       7.9397     -0.00000
     12       9.2750      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1035      1.00000
      2      -6.6775      1.00000
      3      -4.6792      1.00000
      4      -1.7402      1.00000
      5       1.2077      1.00000
      6       2.1326      1.00019
      7       3.4497     -0.00000
      8       5.2387     -0.00000
      9       5.4756     -0.00000
     10       7.3965     -0.00000
     11       7.9397     -0.00000
     12       9.2745      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.2227      1.00000
      2      -4.7892      1.00000
      3      -2.8084      1.00000
      4      -1.2664      1.00000
      5      -0.1809      1.00000
      6       0.7539      1.00000
      7       2.3760      1.02046
      8       3.4079     -0.00000
      9       5.1541     -0.00000
     10       6.9898     -0.00000
     11       7.9134     -0.00000
     12       8.9413      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.2227      1.00000
      2      -4.7892      1.00000
      3      -2.8084      1.00000
      4      -1.2664      1.00000
      5      -0.1809      1.00000
      6       0.7539      1.00000
      7       2.3760      1.02046
      8       3.4079     -0.00000
      9       5.1541     -0.00000
     10       6.9898     -0.00000
     11       7.9134     -0.00000
     12       8.9413      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.2227      1.00000
      2      -4.7892      1.00000
      3      -2.8084      1.00000
      4      -1.2664      1.00000
      5      -0.1809      1.00000
      6       0.7539      1.00000
      7       2.3760      1.02046
      8       3.4079     -0.00000
      9       5.1541     -0.00000
     10       6.9898     -0.00000
     11       7.9134     -0.00000
     12       8.9413      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9386      1.00000
      2      -3.9039      1.00000
      3      -2.5443      1.00000
      4      -2.4850      1.00000
      5      -0.8344      1.00000
      6       0.0320      1.00000
      7       2.4491      1.03486
      8       2.8377      0.06032
      9       5.2834     -0.00000
     10       5.7482     -0.00000
     11       8.5930      0.00000
     12       9.0908      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9386      1.00000
      2      -3.9039      1.00000
      3      -2.5443      1.00000
      4      -2.4850      1.00000
      5      -0.8344      1.00000
      6       0.0320      1.00000
      7       2.4491      1.03486
      8       2.8377      0.06032
      9       5.2834     -0.00000
     10       5.7482     -0.00000
     11       8.5930      0.00000
     12       9.0908      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9386      1.00000
      2      -3.9039      1.00000
      3      -2.5443      1.00000
      4      -2.4850      1.00000
      5      -0.8344      1.00000
      6       0.0320      1.00000
      7       2.4491      1.03486
      8       2.8377      0.06032
      9       5.2834     -0.00000
     10       5.7482     -0.00000
     11       8.5930      0.00000
     12       9.0907      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.8107      1.00000
      2      -9.3989      1.00000
      3      -7.4113      1.00000
      4      -4.4800      1.00000
      5      -1.2454      1.00000
      6       2.8234      0.09095
      7       5.0689     -0.00000
      8       7.0470     -0.00000
      9       7.2383     -0.00000
     10      10.6837      0.00000
     11      10.7471      0.00000
     12      11.4200      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.8107      1.00000
      2      -9.3989      1.00000
      3      -7.4113      1.00000
      4      -4.4800      1.00000
      5      -1.2454      1.00000
      6       2.8234      0.09095
      7       5.0689     -0.00000
      8       7.0470     -0.00000
      9       7.2383     -0.00000
     10      10.6836      0.00000
     11      10.7471      0.00000
     12      11.4223      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.8107      1.00000
      2      -9.3989      1.00000
      3      -7.4113      1.00000
      4      -4.4800      1.00000
      5      -1.2454      1.00000
      6       2.8234      0.09095
      7       5.0689     -0.00000
      8       7.0470     -0.00000
      9       7.2383     -0.00000
     10      10.6837      0.00000
     11      10.7471      0.00000
     12      11.4185      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9787      1.00000
      2      -8.5628      1.00000
      3      -6.5710      1.00000
      4      -3.6274      1.00000
      5      -0.4168      1.00000
      6       3.5603     -0.00000
      7       5.7201     -0.00000
      8       7.1092     -0.00000
      9       7.7439     -0.00000
     10       8.1654      0.00000
     11       8.5251      0.00000
     12       9.5090      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9787      1.00000
      2      -8.5628      1.00000
      3      -6.5710      1.00000
      4      -3.6274      1.00000
      5      -0.4168      1.00000
      6       3.5603     -0.00000
      7       5.7201     -0.00000
      8       7.1092     -0.00000
      9       7.7439     -0.00000
     10       8.1654      0.00000
     11       8.5251      0.00000
     12       9.5090      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9787      1.00000
      2      -8.5628      1.00000
      3      -6.5710      1.00000
      4      -3.6274      1.00000
      5      -0.4168      1.00000
      6       3.5603     -0.00000
      7       5.7201     -0.00000
      8       7.1092     -0.00000
      9       7.7439     -0.00000
     10       8.1654      0.00000
     11       8.5251      0.00000
     12       9.5090      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9787      1.00000
      2      -8.5628      1.00000
      3      -6.5710      1.00000
      4      -3.6274      1.00000
      5      -0.4168      1.00000
      6       3.5603     -0.00000
      7       5.7201     -0.00000
      8       7.1092     -0.00000
      9       7.7439     -0.00000
     10       8.1654      0.00000
     11       8.5251      0.00000
     12       9.5090      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9787      1.00000
      2      -8.5628      1.00000
      3      -6.5710      1.00000
      4      -3.6274      1.00000
      5      -0.4168      1.00000
      6       3.5603     -0.00000
      7       5.7201     -0.00000
      8       7.1092     -0.00000
      9       7.7439     -0.00000
     10       8.1654      0.00000
     11       8.5251      0.00000
     12       9.5090      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9787      1.00000
      2      -8.5628      1.00000
      3      -6.5710      1.00000
      4      -3.6274      1.00000
      5      -0.4168      1.00000
      6       3.5603     -0.00000
      7       5.7201     -0.00000
      8       7.1092     -0.00000
      9       7.7439     -0.00000
     10       8.1654      0.00000
     11       8.5251      0.00000
     12       9.5090      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7292      1.00000
      2      -7.3065      1.00000
      3      -5.3094      1.00000
      4      -2.3592      1.00000
      5       0.7880      1.00000
      6       3.5927     -0.00000
      7       4.7702     -0.00000
      8       5.3651     -0.00000
      9       6.7251     -0.00000
     10       7.0829     -0.00000
     11       8.1598     -0.00000
     12       8.9086      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7292      1.00000
      2      -7.3065      1.00000
      3      -5.3094      1.00000
      4      -2.3592      1.00000
      5       0.7880      1.00000
      6       3.5927     -0.00000
      7       4.7702     -0.00000
      8       5.3651     -0.00000
      9       6.7251     -0.00000
     10       7.0829     -0.00000
     11       8.1598     -0.00000
     12       8.9086      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7292      1.00000
      2      -7.3065      1.00000
      3      -5.3094      1.00000
      4      -2.3592      1.00000
      5       0.7880      1.00000
      6       3.5927     -0.00000
      7       4.7702     -0.00000
      8       5.3651     -0.00000
      9       6.7251     -0.00000
     10       7.0829     -0.00000
     11       8.1598     -0.00000
     12       8.9086      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7292      1.00000
      2      -7.3065      1.00000
      3      -5.3094      1.00000
      4      -2.3592      1.00000
      5       0.7880      1.00000
      6       3.5927     -0.00000
      7       4.7702     -0.00000
      8       5.3651     -0.00000
      9       6.7251     -0.00000
     10       7.0829     -0.00000
     11       8.1598     -0.00000
     12       8.9086      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7292      1.00000
      2      -7.3065      1.00000
      3      -5.3094      1.00000
      4      -2.3592      1.00000
      5       0.7880      1.00000
      6       3.5927     -0.00000
      7       4.7702     -0.00000
      8       5.3651     -0.00000
      9       6.7251     -0.00000
     10       7.0829     -0.00000
     11       8.1598     -0.00000
     12       8.9086      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7292      1.00000
      2      -7.3065      1.00000
      3      -5.3094      1.00000
      4      -2.3592      1.00000
      5       0.7880      1.00000
      6       3.5927     -0.00000
      7       4.7702     -0.00000
      8       5.3651     -0.00000
      9       6.7251     -0.00000
     10       7.0829     -0.00000
     11       8.1598     -0.00000
     12       8.9086      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0594      1.00000
      2      -5.6281      1.00000
      3      -3.6322      1.00000
      4      -0.7740      1.00000
      5       0.4630      1.00000
      6       1.9183      1.00000
      7       2.7204      0.44512
      8       3.9444     -0.00000
      9       6.0961     -0.00000
     10       6.6860     -0.00000
     11       7.5910     -0.00000
     12       8.3232      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0594      1.00000
      2      -5.6281      1.00000
      3      -3.6322      1.00000
      4      -0.7740      1.00000
      5       0.4630      1.00000
      6       1.9183      1.00000
      7       2.7204      0.44512
      8       3.9444     -0.00000
      9       6.0961     -0.00000
     10       6.6860     -0.00000
     11       7.5910     -0.00000
     12       8.3232      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0594      1.00000
      2      -5.6281      1.00000
      3      -3.6322      1.00000
      4      -0.7740      1.00000
      5       0.4630      1.00000
      6       1.9183      1.00000
      7       2.7204      0.44512
      8       3.9444     -0.00000
      9       6.0961     -0.00000
     10       6.6860     -0.00000
     11       7.5910     -0.00000
     12       8.3232      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0594      1.00000
      2      -5.6281      1.00000
      3      -3.6322      1.00000
      4      -0.7740      1.00000
      5       0.4630      1.00000
      6       1.9183      1.00000
      7       2.7204      0.44512
      8       3.9444     -0.00000
      9       6.0961     -0.00000
     10       6.6860     -0.00000
     11       7.5910     -0.00000
     12       8.3232      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0594      1.00000
      2      -5.6281      1.00000
      3      -3.6322      1.00000
      4      -0.7740      1.00000
      5       0.4630      1.00000
      6       1.9183      1.00000
      7       2.7204      0.44512
      8       3.9444     -0.00000
      9       6.0961     -0.00000
     10       6.6860     -0.00000
     11       7.5910     -0.00000
     12       8.3232      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0594      1.00000
      2      -5.6281      1.00000
      3      -3.6322      1.00000
      4      -0.7740      1.00000
      5       0.4630      1.00000
      6       1.9183      1.00000
      7       2.7204      0.44512
      8       3.9444     -0.00000
      9       6.0961     -0.00000
     10       6.6860     -0.00000
     11       7.5910     -0.00000
     12       8.3232      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9667      1.00000
      2      -3.5353      1.00000
      3      -2.4666      1.00000
      4      -1.6797      1.00000
      5      -0.9312      1.00000
      6       0.9820      1.00000
      7       1.7715      1.00000
      8       3.9804     -0.00000
      9       4.5346     -0.00000
     10       6.7207     -0.00000
     11       7.1435     -0.00000
     12       8.0900     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9667      1.00000
      2      -3.5353      1.00000
      3      -2.4666      1.00000
      4      -1.6797      1.00000
      5      -0.9312      1.00000
      6       0.9820      1.00000
      7       1.7715      1.00000
      8       3.9804     -0.00000
      9       4.5346     -0.00000
     10       6.7207     -0.00000
     11       7.1435     -0.00000
     12       8.0900     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9667      1.00000
      2      -3.5353      1.00000
      3      -2.4666      1.00000
      4      -1.6797      1.00000
      5      -0.9312      1.00000
      6       0.9820      1.00000
      7       1.7715      1.00000
      8       3.9804     -0.00000
      9       4.5346     -0.00000
     10       6.7207     -0.00000
     11       7.1435     -0.00000
     12       8.0900     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9667      1.00000
      2      -3.5353      1.00000
      3      -2.4666      1.00000
      4      -1.6797      1.00000
      5      -0.9312      1.00000
      6       0.9820      1.00000
      7       1.7715      1.00000
      8       3.9804     -0.00000
      9       4.5346     -0.00000
     10       6.7207     -0.00000
     11       7.1435     -0.00000
     12       8.0900     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9667      1.00000
      2      -3.5353      1.00000
      3      -2.4666      1.00000
      4      -1.6797      1.00000
      5      -0.9312      1.00000
      6       0.9820      1.00000
      7       1.7715      1.00000
      8       3.9804     -0.00000
      9       4.5346     -0.00000
     10       6.7207     -0.00000
     11       7.1435     -0.00000
     12       8.0900     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9667      1.00000
      2      -3.5353      1.00000
      3      -2.4666      1.00000
      4      -1.6797      1.00000
      5      -0.9312      1.00000
      6       0.9820      1.00000
      7       1.7715      1.00000
      8       3.9804     -0.00000
      9       4.5346     -0.00000
     10       6.7207     -0.00000
     11       7.1435     -0.00000
     12       8.0900     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9376      1.00000
      2      -7.5161      1.00000
      3      -5.5196      1.00000
      4      -2.5682      1.00000
      5       0.6008      1.00000
      6       4.3121     -0.00000
      7       5.6760     -0.00000
      8       6.1331     -0.00000
      9       6.8391     -0.00000
     10       7.1714     -0.00000
     11       7.3131     -0.00000
     12       8.7087      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.9376      1.00000
      2      -7.5161      1.00000
      3      -5.5196      1.00000
      4      -2.5682      1.00000
      5       0.6008      1.00000
      6       4.3121     -0.00000
      7       5.6760     -0.00000
      8       6.1331     -0.00000
      9       6.8391     -0.00000
     10       7.1714     -0.00000
     11       7.3131     -0.00000
     12       8.7087      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9376      1.00000
      2      -7.5161      1.00000
      3      -5.5196      1.00000
      4      -2.5682      1.00000
      5       0.6008      1.00000
      6       4.3121     -0.00000
      7       5.6760     -0.00000
      8       6.1331     -0.00000
      9       6.8391     -0.00000
     10       7.1714     -0.00000
     11       7.3131     -0.00000
     12       8.7087      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4774      1.00000
      2      -6.0477      1.00000
      3      -4.0492      1.00000
      4      -1.1193      1.00000
      5       1.7900      1.00000
      6       2.7194      0.44979
      7       4.0197     -0.00000
      8       4.7553     -0.00000
      9       5.6719     -0.00000
     10       5.9912     -0.00000
     11       6.6698     -0.00000
     12       7.7915     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4774      1.00000
      2      -6.0477      1.00000
      3      -4.0492      1.00000
      4      -1.1193      1.00000
      5       1.7900      1.00000
      6       2.7194      0.44979
      7       4.0197     -0.00000
      8       4.7553     -0.00000
      9       5.6719     -0.00000
     10       5.9912     -0.00000
     11       6.6698     -0.00000
     12       7.7915     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4774      1.00000
      2      -6.0477      1.00000
      3      -4.0492      1.00000
      4      -1.1193      1.00000
      5       1.7900      1.00000
      6       2.7194      0.44979
      7       4.0197     -0.00000
      8       4.7553     -0.00000
      9       5.6719     -0.00000
     10       5.9912     -0.00000
     11       6.6698     -0.00000
     12       7.7915     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4774      1.00000
      2      -6.0477      1.00000
      3      -4.0492      1.00000
      4      -1.1193      1.00000
      5       1.7900      1.00000
      6       2.7194      0.44979
      7       4.0197     -0.00000
      8       4.7553     -0.00000
      9       5.6719     -0.00000
     10       5.9912     -0.00000
     11       6.6698     -0.00000
     12       7.7915     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4774      1.00000
      2      -6.0477      1.00000
      3      -4.0492      1.00000
      4      -1.1193      1.00000
      5       1.7900      1.00000
      6       2.7194      0.44979
      7       4.0197     -0.00000
      8       4.7553     -0.00000
      9       5.6719     -0.00000
     10       5.9912     -0.00000
     11       6.6698     -0.00000
     12       7.7915     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4774      1.00000
      2      -6.0477      1.00000
      3      -4.0492      1.00000
      4      -1.1193      1.00000
      5       1.7900      1.00000
      6       2.7194      0.44979
      7       4.0197     -0.00000
      8       4.7553     -0.00000
      9       5.6719     -0.00000
     10       5.9912     -0.00000
     11       6.6698     -0.00000
     12       7.7915     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5950      1.00000
      2      -4.1593      1.00000
      3      -2.1858      1.00000
      4      -0.6509      1.00000
      5       0.4185      1.00000
      6       1.3488      1.00000
      7       2.9223     -0.03128
      8       3.7587     -0.00000
      9       4.4399     -0.00000
     10       5.4410     -0.00000
     11       6.2262     -0.00000
     12       7.6515     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5950      1.00000
      2      -4.1593      1.00000
      3      -2.1858      1.00000
      4      -0.6508      1.00000
      5       0.4185      1.00000
      6       1.3488      1.00000
      7       2.9223     -0.03128
      8       3.7587     -0.00000
      9       4.4399     -0.00000
     10       5.4410     -0.00000
     11       6.2262     -0.00000
     12       7.6516     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5950      1.00000
      2      -4.1593      1.00000
      3      -2.1858      1.00000
      4      -0.6509      1.00000
      5       0.4185      1.00000
      6       1.3488      1.00000
      7       2.9223     -0.03128
      8       3.7587     -0.00000
      9       4.4399     -0.00000
     10       5.4410     -0.00000
     11       6.2262     -0.00000
     12       7.6518     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5950      1.00000
      2      -4.1593      1.00000
      3      -2.1858      1.00000
      4      -0.6509      1.00000
      5       0.4185      1.00000
      6       1.3488      1.00000
      7       2.9223     -0.03128
      8       3.7587     -0.00000
      9       4.4399     -0.00000
     10       5.4410     -0.00000
     11       6.2262     -0.00000
     12       7.6518     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5950      1.00000
      2      -4.1593      1.00000
      3      -2.1858      1.00000
      4      -0.6509      1.00000
      5       0.4185      1.00000
      6       1.3488      1.00000
      7       2.9223     -0.03128
      8       3.7587     -0.00000
      9       4.4399     -0.00000
     10       5.4410     -0.00000
     11       6.2262     -0.00000
     12       7.6516     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5950      1.00000
      2      -4.1593      1.00000
      3      -2.1858      1.00000
      4      -0.6508      1.00000
      5       0.4185      1.00000
      6       1.3488      1.00000
      7       2.9223     -0.03128
      8       3.7587     -0.00000
      9       4.4399     -0.00000
     10       5.4410     -0.00000
     11       6.2262     -0.00000
     12       7.6518     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.3143      1.00000
      2      -3.2741      1.00000
      3      -1.9122      1.00000
      4      -1.8715      1.00000
      5      -0.2358      1.00000
      6       0.6530      1.00000
      7       2.9343     -0.03408
      8       3.1655     -0.00286
      9       4.2854     -0.00000
     10       5.6140     -0.00000
     11       6.0006     -0.00000
     12       6.4866     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.3143      1.00000
      2      -3.2741      1.00000
      3      -1.9122      1.00000
      4      -1.8715      1.00000
      5      -0.2358      1.00000
      6       0.6530      1.00000
      7       2.9343     -0.03408
      8       3.1655     -0.00286
      9       4.2854     -0.00000
     10       5.6140     -0.00000
     11       6.0006     -0.00000
     12       6.4866     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.3143      1.00000
      2      -3.2741      1.00000
      3      -1.9122      1.00000
      4      -1.8715      1.00000
      5      -0.2358      1.00000
      6       0.6530      1.00000
      7       2.9343     -0.03408
      8       3.1655     -0.00286
      9       4.2854     -0.00000
     10       5.6140     -0.00000
     11       6.0006     -0.00000
     12       6.4866     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.8045      1.00000
      2      -4.3684      1.00000
      3      -2.3837      1.00000
      4       0.3719      1.00000
      5       1.5126      1.00000
      6       1.8047      1.00000
      7       2.9864     -0.03193
      8       3.2780     -0.00021
      9       4.0464     -0.00000
     10       4.7859     -0.00000
     11       5.6217     -0.00000
     12       7.3824     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.8045      1.00000
      2      -4.3684      1.00000
      3      -2.3837      1.00000
      4       0.3719      1.00000
      5       1.5126      1.00000
      6       1.8047      1.00000
      7       2.9864     -0.03193
      8       3.2780     -0.00021
      9       4.0464     -0.00000
     10       4.7859     -0.00000
     11       5.6217     -0.00000
     12       7.3824     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.8045      1.00000
      2      -4.3684      1.00000
      3      -2.3837      1.00000
      4       0.3719      1.00000
      5       1.5126      1.00000
      6       1.8047      1.00000
      7       2.9864     -0.03193
      8       3.2780     -0.00021
      9       4.0464     -0.00000
     10       4.7859     -0.00000
     11       5.6217     -0.00000
     12       7.3824     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7112      1.00000
      2      -2.2847      1.00000
      3      -1.2219      1.00000
      4      -0.4752      1.00000
      5       0.2880      1.00000
      6       1.1733      1.00000
      7       2.1200      1.00013
      8       2.2874      1.00569
      9       3.5683     -0.00000
     10       4.8088     -0.00000
     11       5.5326     -0.00000
     12       5.7881     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.7112      1.00000
      2      -2.2847      1.00000
      3      -1.2219      1.00000
      4      -0.4752      1.00000
      5       0.2880      1.00000
      6       1.1733      1.00000
      7       2.1200      1.00013
      8       2.2874      1.00569
      9       3.5683     -0.00000
     10       4.8088     -0.00000
     11       5.5326     -0.00000
     12       5.7881     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7112      1.00000
      2      -2.2847      1.00000
      3      -1.2219      1.00000
      4      -0.4752      1.00000
      5       0.2880      1.00000
      6       1.1733      1.00000
      7       2.1200      1.00013
      8       2.2874      1.00569
      9       3.5683     -0.00000
     10       4.8088     -0.00000
     11       5.5326     -0.00000
     12       5.7881     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7112      1.00000
      2      -2.2847      1.00000
      3      -1.2219      1.00000
      4      -0.4752      1.00000
      5       0.2880      1.00000
      6       1.1733      1.00000
      7       2.1200      1.00013
      8       2.2874      1.00569
      9       3.5683     -0.00000
     10       4.8088     -0.00000
     11       5.5326     -0.00000
     12       5.7881     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.7112      1.00000
      2      -2.2847      1.00000
      3      -1.2219      1.00000
      4      -0.4752      1.00000
      5       0.2880      1.00000
      6       1.1733      1.00000
      7       2.1200      1.00013
      8       2.2874      1.00569
      9       3.5683     -0.00000
     10       4.8088     -0.00000
     11       5.5326     -0.00000
     12       5.7881     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7112      1.00000
      2      -2.2847      1.00000
      3      -1.2219      1.00000
      4      -0.4752      1.00000
      5       0.2880      1.00000
      6       1.1733      1.00000
      7       2.1200      1.00013
      8       2.2874      1.00569
      9       3.5683     -0.00000
     10       4.8088     -0.00000
     11       5.5326     -0.00000
     12       5.7881     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4733      1.00000
      2      -1.3995      1.00000
      3      -1.3995      1.00000
      4      -0.0963      1.00000
      5      -0.0909      1.00000
      6      -0.0465      1.00000
      7       1.6508      1.00000
      8       1.6513      1.00000
      9       3.1380     -0.00470
     10       4.9542     -0.00000
     11       5.3577     -0.00000
     12       5.3612     -0.00000
 Fermi energy:         2.7066163755

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4345      1.00000
      2     -10.0254      1.00000
      3      -8.0411      1.00000
      4      -5.1217      1.00000
      5      -1.8717      1.00000
      6       2.2261      1.00171
      7       4.5431     -0.00000
      8       6.5382     -0.00000
      9       6.7463     -0.00000
     10      10.8367      0.00000
     11      10.9087      0.00000
     12      15.4529      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2266      1.00000
      2      -9.8166      1.00000
      3      -7.8312      1.00000
      4      -4.9076      1.00000
      5      -1.6625      1.00000
      6       2.4293      1.03195
      7       4.7200     -0.00000
      8       6.7105     -0.00000
      9       6.9146     -0.00000
     10      10.9768      0.00000
     11      11.0259      0.00000
     12      12.5592      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2266      1.00000
      2      -9.8166      1.00000
      3      -7.8312      1.00000
      4      -4.9076      1.00000
      5      -1.6625      1.00000
      6       2.4293      1.03195
      7       4.7200     -0.00000
      8       6.7105     -0.00000
      9       6.9146     -0.00000
     10      10.9768      0.00000
     11      11.0259      0.00000
     12      12.5592      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2266      1.00000
      2      -9.8166      1.00000
      3      -7.8312      1.00000
      4      -4.9076      1.00000
      5      -1.6625      1.00000
      6       2.4293      1.03195
      7       4.7200     -0.00000
      8       6.7105     -0.00000
      9       6.9146     -0.00000
     10      10.9768      0.00000
     11      11.0259      0.00000
     12      12.5592      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6028      1.00000
      2      -9.1900      1.00000
      3      -7.2013      1.00000
      4      -4.2666      1.00000
      5      -1.0375      1.00000
      6       3.0137     -0.02637
      7       5.2389     -0.00000
      8       7.1933     -0.00000
      9       7.3808     -0.00000
     10       9.0466      0.00000
     11      10.0563      0.00000
     12      11.4392      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.6028      1.00000
      2      -9.1900      1.00000
      3      -7.2013      1.00000
      4      -4.2666      1.00000
      5      -1.0375      1.00000
      6       3.0137     -0.02637
      7       5.2389     -0.00000
      8       7.1933     -0.00000
      9       7.3808     -0.00000
     10       9.0466      0.00000
     11      10.0563      0.00000
     12      11.4392      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.6028      1.00000
      2      -9.1900      1.00000
      3      -7.2013      1.00000
      4      -4.2666      1.00000
      5      -1.0375      1.00000
      6       3.0137     -0.02637
      7       5.2389     -0.00000
      8       7.1933     -0.00000
      9       7.3808     -0.00000
     10       9.0466      0.00000
     11      10.0563      0.00000
     12      11.4392      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5624      1.00000
      2      -8.1444      1.00000
      3      -6.1505      1.00000
      4      -3.2029      1.00000
      5      -0.0085      1.00000
      6       3.8419     -0.00000
      7       5.3504     -0.00000
      8       6.2487     -0.00000
      9       6.7321     -0.00000
     10       8.1021     -0.00000
     11       8.2430      0.00000
     12       8.6309      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5624      1.00000
      2      -8.1444      1.00000
      3      -6.1505      1.00000
      4      -3.2029      1.00000
      5      -0.0085      1.00000
      6       3.8419     -0.00000
      7       5.3504     -0.00000
      8       6.2487     -0.00000
      9       6.7321     -0.00000
     10       8.1021     -0.00000
     11       8.2430      0.00000
     12       8.6309      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5624      1.00000
      2      -8.1444      1.00000
      3      -6.1505      1.00000
      4      -3.2029      1.00000
      5      -0.0085      1.00000
      6       3.8419     -0.00000
      7       5.3504     -0.00000
      8       6.2487     -0.00000
      9       6.7321     -0.00000
     10       8.1021     -0.00000
     11       8.2430      0.00000
     12       8.6309      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1035      1.00000
      2      -6.6775      1.00000
      3      -4.6792      1.00000
      4      -1.7402      1.00000
      5       1.2077      1.00000
      6       2.1326      1.00019
      7       3.4497     -0.00000
      8       5.2387     -0.00000
      9       5.4756     -0.00000
     10       7.3965     -0.00000
     11       7.9397     -0.00000
     12       9.2744      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1035      1.00000
      2      -6.6775      1.00000
      3      -4.6792      1.00000
      4      -1.7402      1.00000
      5       1.2077      1.00000
      6       2.1326      1.00019
      7       3.4497     -0.00000
      8       5.2387     -0.00000
      9       5.4756     -0.00000
     10       7.3965     -0.00000
     11       7.9397     -0.00000
     12       9.2745      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1035      1.00000
      2      -6.6775      1.00000
      3      -4.6792      1.00000
      4      -1.7402      1.00000
      5       1.2077      1.00000
      6       2.1326      1.00019
      7       3.4497     -0.00000
      8       5.2387     -0.00000
      9       5.4756     -0.00000
     10       7.3965     -0.00000
     11       7.9397     -0.00000
     12       9.2745      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.2227      1.00000
      2      -4.7892      1.00000
      3      -2.8084      1.00000
      4      -1.2664      1.00000
      5      -0.1809      1.00000
      6       0.7539      1.00000
      7       2.3759      1.02046
      8       3.4079     -0.00000
      9       5.1541     -0.00000
     10       6.9898     -0.00000
     11       7.9134     -0.00000
     12       8.9413      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.2227      1.00000
      2      -4.7892      1.00000
      3      -2.8084      1.00000
      4      -1.2664      1.00000
      5      -0.1809      1.00000
      6       0.7539      1.00000
      7       2.3759      1.02046
      8       3.4079     -0.00000
      9       5.1541     -0.00000
     10       6.9898     -0.00000
     11       7.9134     -0.00000
     12       8.9413      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.2227      1.00000
      2      -4.7892      1.00000
      3      -2.8084      1.00000
      4      -1.2664      1.00000
      5      -0.1809      1.00000
      6       0.7539      1.00000
      7       2.3759      1.02046
      8       3.4079     -0.00000
      9       5.1541     -0.00000
     10       6.9898     -0.00000
     11       7.9134     -0.00000
     12       8.9413      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9386      1.00000
      2      -3.9039      1.00000
      3      -2.5443      1.00000
      4      -2.4850      1.00000
      5      -0.8344      1.00000
      6       0.0320      1.00000
      7       2.4491      1.03486
      8       2.8377      0.06032
      9       5.2833     -0.00000
     10       5.7482     -0.00000
     11       8.5930      0.00000
     12       9.0907      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9386      1.00000
      2      -3.9039      1.00000
      3      -2.5443      1.00000
      4      -2.4850      1.00000
      5      -0.8344      1.00000
      6       0.0320      1.00000
      7       2.4491      1.03486
      8       2.8377      0.06033
      9       5.2833     -0.00000
     10       5.7482     -0.00000
     11       8.5930      0.00000
     12       9.0907      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9386      1.00000
      2      -3.9039      1.00000
      3      -2.5443      1.00000
      4      -2.4850      1.00000
      5      -0.8344      1.00000
      6       0.0320      1.00000
      7       2.4491      1.03486
      8       2.8377      0.06032
      9       5.2833     -0.00000
     10       5.7482     -0.00000
     11       8.5930      0.00000
     12       9.0907      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.8107      1.00000
      2      -9.3989      1.00000
      3      -7.4113      1.00000
      4      -4.4800      1.00000
      5      -1.2454      1.00000
      6       2.8234      0.09095
      7       5.0689     -0.00000
      8       7.0470     -0.00000
      9       7.2383     -0.00000
     10      10.6838      0.00000
     11      10.7471      0.00000
     12      11.4218      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.8107      1.00000
      2      -9.3989      1.00000
      3      -7.4113      1.00000
      4      -4.4800      1.00000
      5      -1.2454      1.00000
      6       2.8234      0.09095
      7       5.0689     -0.00000
      8       7.0470     -0.00000
      9       7.2383     -0.00000
     10      10.6837      0.00000
     11      10.7471      0.00000
     12      11.4206      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.8107      1.00000
      2      -9.3989      1.00000
      3      -7.4113      1.00000
      4      -4.4800      1.00000
      5      -1.2454      1.00000
      6       2.8234      0.09095
      7       5.0689     -0.00000
      8       7.0470     -0.00000
      9       7.2383     -0.00000
     10      10.6837      0.00000
     11      10.7471      0.00000
     12      11.4245      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9787      1.00000
      2      -8.5628      1.00000
      3      -6.5710      1.00000
      4      -3.6274      1.00000
      5      -0.4168      1.00000
      6       3.5603     -0.00000
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      8       7.1092     -0.00000
      9       7.7439     -0.00000
     10       8.1654      0.00000
     11       8.5251      0.00000
     12       9.5090      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9787      1.00000
      2      -8.5628      1.00000
      3      -6.5710      1.00000
      4      -3.6274      1.00000
      5      -0.4168      1.00000
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      9       7.7439     -0.00000
     10       8.1654      0.00000
     11       8.5251      0.00000
     12       9.5090      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9787      1.00000
      2      -8.5628      1.00000
      3      -6.5710      1.00000
      4      -3.6274      1.00000
      5      -0.4168      1.00000
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      8       7.1092     -0.00000
      9       7.7439     -0.00000
     10       8.1654      0.00000
     11       8.5251      0.00000
     12       9.5090      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9787      1.00000
      2      -8.5628      1.00000
      3      -6.5710      1.00000
      4      -3.6274      1.00000
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      9       7.7439     -0.00000
     10       8.1654      0.00000
     11       8.5251      0.00000
     12       9.5090      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9787      1.00000
      2      -8.5628      1.00000
      3      -6.5710      1.00000
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      9       7.7439     -0.00000
     10       8.1654      0.00000
     11       8.5251      0.00000
     12       9.5090      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9787      1.00000
      2      -8.5628      1.00000
      3      -6.5710      1.00000
      4      -3.6274      1.00000
      5      -0.4168      1.00000
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      8       7.1092     -0.00000
      9       7.7439     -0.00000
     10       8.1654      0.00000
     11       8.5251      0.00000
     12       9.5090      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7292      1.00000
      2      -7.3065      1.00000
      3      -5.3094      1.00000
      4      -2.3592      1.00000
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      9       6.7251     -0.00000
     10       7.0829     -0.00000
     11       8.1598     -0.00000
     12       8.9081      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7292      1.00000
      2      -7.3065      1.00000
      3      -5.3094      1.00000
      4      -2.3592      1.00000
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     10       7.0829     -0.00000
     11       8.1598     -0.00000
     12       8.9081      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7292      1.00000
      2      -7.3065      1.00000
      3      -5.3094      1.00000
      4      -2.3592      1.00000
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      9       6.7251     -0.00000
     10       7.0829     -0.00000
     11       8.1598     -0.00000
     12       8.9081      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7292      1.00000
      2      -7.3065      1.00000
      3      -5.3094      1.00000
      4      -2.3592      1.00000
      5       0.7880      1.00000
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     10       7.0829     -0.00000
     11       8.1598     -0.00000
     12       8.9081      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7292      1.00000
      2      -7.3065      1.00000
      3      -5.3094      1.00000
      4      -2.3592      1.00000
      5       0.7879      1.00000
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      8       5.3651     -0.00000
      9       6.7251     -0.00000
     10       7.0829     -0.00000
     11       8.1598     -0.00000
     12       8.9081      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7292      1.00000
      2      -7.3065      1.00000
      3      -5.3094      1.00000
      4      -2.3592      1.00000
      5       0.7879      1.00000
      6       3.5927     -0.00000
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      8       5.3651     -0.00000
      9       6.7251     -0.00000
     10       7.0829     -0.00000
     11       8.1598     -0.00000
     12       8.9081      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0594      1.00000
      2      -5.6281      1.00000
      3      -3.6322      1.00000
      4      -0.7740      1.00000
      5       0.4630      1.00000
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      8       3.9444     -0.00000
      9       6.0961     -0.00000
     10       6.6860     -0.00000
     11       7.5910     -0.00000
     12       8.3232      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0594      1.00000
      2      -5.6281      1.00000
      3      -3.6322      1.00000
      4      -0.7740      1.00000
      5       0.4630      1.00000
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      8       3.9444     -0.00000
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     10       6.6860     -0.00000
     11       7.5910     -0.00000
     12       8.3232      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0594      1.00000
      2      -5.6281      1.00000
      3      -3.6322      1.00000
      4      -0.7740      1.00000
      5       0.4630      1.00000
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      8       3.9444     -0.00000
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     10       6.6860     -0.00000
     11       7.5910     -0.00000
     12       8.3232      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0594      1.00000
      2      -5.6281      1.00000
      3      -3.6322      1.00000
      4      -0.7740      1.00000
      5       0.4630      1.00000
      6       1.9183      1.00000
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      8       3.9444     -0.00000
      9       6.0961     -0.00000
     10       6.6860     -0.00000
     11       7.5910     -0.00000
     12       8.3232      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0594      1.00000
      2      -5.6281      1.00000
      3      -3.6322      1.00000
      4      -0.7740      1.00000
      5       0.4630      1.00000
      6       1.9183      1.00000
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      8       3.9444     -0.00000
      9       6.0961     -0.00000
     10       6.6860     -0.00000
     11       7.5910     -0.00000
     12       8.3232      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0594      1.00000
      2      -5.6281      1.00000
      3      -3.6322      1.00000
      4      -0.7740      1.00000
      5       0.4630      1.00000
      6       1.9183      1.00000
      7       2.7204      0.44513
      8       3.9444     -0.00000
      9       6.0961     -0.00000
     10       6.6860     -0.00000
     11       7.5910     -0.00000
     12       8.3232      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9667      1.00000
      2      -3.5353      1.00000
      3      -2.4666      1.00000
      4      -1.6797      1.00000
      5      -0.9312      1.00000
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      8       3.9804     -0.00000
      9       4.5346     -0.00000
     10       6.7207     -0.00000
     11       7.1435     -0.00000
     12       8.0900     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9667      1.00000
      2      -3.5353      1.00000
      3      -2.4666      1.00000
      4      -1.6797      1.00000
      5      -0.9312      1.00000
      6       0.9820      1.00000
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      8       3.9804     -0.00000
      9       4.5346     -0.00000
     10       6.7207     -0.00000
     11       7.1434     -0.00000
     12       8.0900     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9667      1.00000
      2      -3.5353      1.00000
      3      -2.4666      1.00000
      4      -1.6797      1.00000
      5      -0.9312      1.00000
      6       0.9820      1.00000
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      8       3.9804     -0.00000
      9       4.5346     -0.00000
     10       6.7207     -0.00000
     11       7.1434     -0.00000
     12       8.0900     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9667      1.00000
      2      -3.5353      1.00000
      3      -2.4666      1.00000
      4      -1.6797      1.00000
      5      -0.9312      1.00000
      6       0.9820      1.00000
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      8       3.9804     -0.00000
      9       4.5346     -0.00000
     10       6.7207     -0.00000
     11       7.1434     -0.00000
     12       8.0900     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9667      1.00000
      2      -3.5353      1.00000
      3      -2.4666      1.00000
      4      -1.6797      1.00000
      5      -0.9312      1.00000
      6       0.9820      1.00000
      7       1.7714      1.00000
      8       3.9804     -0.00000
      9       4.5346     -0.00000
     10       6.7207     -0.00000
     11       7.1435     -0.00000
     12       8.0900     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9667      1.00000
      2      -3.5353      1.00000
      3      -2.4666      1.00000
      4      -1.6797      1.00000
      5      -0.9312      1.00000
      6       0.9820      1.00000
      7       1.7714      1.00000
      8       3.9804     -0.00000
      9       4.5346     -0.00000
     10       6.7207     -0.00000
     11       7.1434     -0.00000
     12       8.0900     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9376      1.00000
      2      -7.5161      1.00000
      3      -5.5196      1.00000
      4      -2.5682      1.00000
      5       0.6008      1.00000
      6       4.3121     -0.00000
      7       5.6760     -0.00000
      8       6.1331     -0.00000
      9       6.8391     -0.00000
     10       7.1714     -0.00000
     11       7.3131     -0.00000
     12       8.7087      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.9376      1.00000
      2      -7.5161      1.00000
      3      -5.5196      1.00000
      4      -2.5682      1.00000
      5       0.6008      1.00000
      6       4.3121     -0.00000
      7       5.6760     -0.00000
      8       6.1331     -0.00000
      9       6.8391     -0.00000
     10       7.1714     -0.00000
     11       7.3131     -0.00000
     12       8.7087      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9376      1.00000
      2      -7.5161      1.00000
      3      -5.5196      1.00000
      4      -2.5682      1.00000
      5       0.6008      1.00000
      6       4.3121     -0.00000
      7       5.6760     -0.00000
      8       6.1331     -0.00000
      9       6.8391     -0.00000
     10       7.1714     -0.00000
     11       7.3131     -0.00000
     12       8.7087      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4774      1.00000
      2      -6.0477      1.00000
      3      -4.0492      1.00000
      4      -1.1193      1.00000
      5       1.7900      1.00000
      6       2.7194      0.44979
      7       4.0197     -0.00000
      8       4.7553     -0.00000
      9       5.6719     -0.00000
     10       5.9912     -0.00000
     11       6.6698     -0.00000
     12       7.7915     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4774      1.00000
      2      -6.0477      1.00000
      3      -4.0492      1.00000
      4      -1.1193      1.00000
      5       1.7900      1.00000
      6       2.7194      0.44979
      7       4.0197     -0.00000
      8       4.7553     -0.00000
      9       5.6719     -0.00000
     10       5.9912     -0.00000
     11       6.6698     -0.00000
     12       7.7915     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4774      1.00000
      2      -6.0477      1.00000
      3      -4.0492      1.00000
      4      -1.1193      1.00000
      5       1.7900      1.00000
      6       2.7194      0.44979
      7       4.0197     -0.00000
      8       4.7553     -0.00000
      9       5.6719     -0.00000
     10       5.9912     -0.00000
     11       6.6698     -0.00000
     12       7.7915     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4774      1.00000
      2      -6.0477      1.00000
      3      -4.0492      1.00000
      4      -1.1193      1.00000
      5       1.7900      1.00000
      6       2.7194      0.44979
      7       4.0197     -0.00000
      8       4.7553     -0.00000
      9       5.6719     -0.00000
     10       5.9912     -0.00000
     11       6.6698     -0.00000
     12       7.7915     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4774      1.00000
      2      -6.0477      1.00000
      3      -4.0492      1.00000
      4      -1.1193      1.00000
      5       1.7900      1.00000
      6       2.7194      0.44979
      7       4.0197     -0.00000
      8       4.7553     -0.00000
      9       5.6719     -0.00000
     10       5.9912     -0.00000
     11       6.6698     -0.00000
     12       7.7915     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4774      1.00000
      2      -6.0477      1.00000
      3      -4.0492      1.00000
      4      -1.1193      1.00000
      5       1.7900      1.00000
      6       2.7194      0.44979
      7       4.0197     -0.00000
      8       4.7553     -0.00000
      9       5.6719     -0.00000
     10       5.9912     -0.00000
     11       6.6698     -0.00000
     12       7.7915     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5950      1.00000
      2      -4.1593      1.00000
      3      -2.1858      1.00000
      4      -0.6509      1.00000
      5       0.4185      1.00000
      6       1.3488      1.00000
      7       2.9223     -0.03128
      8       3.7587     -0.00000
      9       4.4399     -0.00000
     10       5.4410     -0.00000
     11       6.2262     -0.00000
     12       7.6513     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5950      1.00000
      2      -4.1593      1.00000
      3      -2.1858      1.00000
      4      -0.6509      1.00000
      5       0.4185      1.00000
      6       1.3487      1.00000
      7       2.9223     -0.03128
      8       3.7587     -0.00000
      9       4.4399     -0.00000
     10       5.4410     -0.00000
     11       6.2262     -0.00000
     12       7.6513     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5950      1.00000
      2      -4.1593      1.00000
      3      -2.1858      1.00000
      4      -0.6509      1.00000
      5       0.4185      1.00000
      6       1.3488      1.00000
      7       2.9223     -0.03128
      8       3.7587     -0.00000
      9       4.4399     -0.00000
     10       5.4410     -0.00000
     11       6.2262     -0.00000
     12       7.6511     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5950      1.00000
      2      -4.1593      1.00000
      3      -2.1858      1.00000
      4      -0.6509      1.00000
      5       0.4185      1.00000
      6       1.3488      1.00000
      7       2.9223     -0.03128
      8       3.7587     -0.00000
      9       4.4399     -0.00000
     10       5.4410     -0.00000
     11       6.2262     -0.00000
     12       7.6511     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5950      1.00000
      2      -4.1593      1.00000
      3      -2.1858      1.00000
      4      -0.6509      1.00000
      5       0.4185      1.00000
      6       1.3488      1.00000
      7       2.9223     -0.03128
      8       3.7587     -0.00000
      9       4.4399     -0.00000
     10       5.4410     -0.00000
     11       6.2262     -0.00000
     12       7.6510     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5950      1.00000
      2      -4.1593      1.00000
      3      -2.1858      1.00000
      4      -0.6509      1.00000
      5       0.4185      1.00000
      6       1.3487      1.00000
      7       2.9223     -0.03128
      8       3.7587     -0.00000
      9       4.4399     -0.00000
     10       5.4410     -0.00000
     11       6.2262     -0.00000
     12       7.6512     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.3143      1.00000
      2      -3.2741      1.00000
      3      -1.9122      1.00000
      4      -1.8715      1.00000
      5      -0.2358      1.00000
      6       0.6530      1.00000
      7       2.9343     -0.03408
      8       3.1655     -0.00286
      9       4.2854     -0.00000
     10       5.6140     -0.00000
     11       6.0006     -0.00000
     12       6.4866     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.3143      1.00000
      2      -3.2741      1.00000
      3      -1.9122      1.00000
      4      -1.8715      1.00000
      5      -0.2358      1.00000
      6       0.6530      1.00000
      7       2.9343     -0.03408
      8       3.1655     -0.00286
      9       4.2854     -0.00000
     10       5.6140     -0.00000
     11       6.0006     -0.00000
     12       6.4866     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.3143      1.00000
      2      -3.2741      1.00000
      3      -1.9122      1.00000
      4      -1.8715      1.00000
      5      -0.2358      1.00000
      6       0.6530      1.00000
      7       2.9343     -0.03408
      8       3.1655     -0.00286
      9       4.2854     -0.00000
     10       5.6140     -0.00000
     11       6.0006     -0.00000
     12       6.4866     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.8045      1.00000
      2      -4.3684      1.00000
      3      -2.3837      1.00000
      4       0.3719      1.00000
      5       1.5126      1.00000
      6       1.8047      1.00000
      7       2.9864     -0.03193
      8       3.2780     -0.00021
      9       4.0464     -0.00000
     10       4.7859     -0.00000
     11       5.6217     -0.00000
     12       7.3824     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.8045      1.00000
      2      -4.3684      1.00000
      3      -2.3837      1.00000
      4       0.3719      1.00000
      5       1.5126      1.00000
      6       1.8047      1.00000
      7       2.9864     -0.03193
      8       3.2780     -0.00021
      9       4.0464     -0.00000
     10       4.7859     -0.00000
     11       5.6217     -0.00000
     12       7.3824     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.8045      1.00000
      2      -4.3684      1.00000
      3      -2.3837      1.00000
      4       0.3719      1.00000
      5       1.5126      1.00000
      6       1.8047      1.00000
      7       2.9864     -0.03193
      8       3.2780     -0.00021
      9       4.0464     -0.00000
     10       4.7859     -0.00000
     11       5.6217     -0.00000
     12       7.3824     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7112      1.00000
      2      -2.2847      1.00000
      3      -1.2219      1.00000
      4      -0.4752      1.00000
      5       0.2880      1.00000
      6       1.1733      1.00000
      7       2.1200      1.00013
      8       2.2874      1.00569
      9       3.5683     -0.00000
     10       4.8088     -0.00000
     11       5.5326     -0.00000
     12       5.7881     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.7112      1.00000
      2      -2.2847      1.00000
      3      -1.2219      1.00000
      4      -0.4752      1.00000
      5       0.2880      1.00000
      6       1.1733      1.00000
      7       2.1200      1.00013
      8       2.2874      1.00569
      9       3.5683     -0.00000
     10       4.8088     -0.00000
     11       5.5326     -0.00000
     12       5.7881     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7112      1.00000
      2      -2.2847      1.00000
      3      -1.2219      1.00000
      4      -0.4752      1.00000
      5       0.2880      1.00000
      6       1.1733      1.00000
      7       2.1200      1.00013
      8       2.2874      1.00569
      9       3.5683     -0.00000
     10       4.8088     -0.00000
     11       5.5326     -0.00000
     12       5.7881     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7112      1.00000
      2      -2.2847      1.00000
      3      -1.2219      1.00000
      4      -0.4752      1.00000
      5       0.2880      1.00000
      6       1.1733      1.00000
      7       2.1200      1.00013
      8       2.2874      1.00569
      9       3.5683     -0.00000
     10       4.8088     -0.00000
     11       5.5326     -0.00000
     12       5.7881     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.7112      1.00000
      2      -2.2847      1.00000
      3      -1.2219      1.00000
      4      -0.4752      1.00000
      5       0.2880      1.00000
      6       1.1733      1.00000
      7       2.1200      1.00013
      8       2.2874      1.00569
      9       3.5683     -0.00000
     10       4.8088     -0.00000
     11       5.5326     -0.00000
     12       5.7881     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7112      1.00000
      2      -2.2847      1.00000
      3      -1.2219      1.00000
      4      -0.4752      1.00000
      5       0.2880      1.00000
      6       1.1733      1.00000
      7       2.1200      1.00013
      8       2.2874      1.00569
      9       3.5683     -0.00000
     10       4.8088     -0.00000
     11       5.5326     -0.00000
     12       5.7881     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4733      1.00000
      2      -1.3995      1.00000
      3      -1.3995      1.00000
      4      -0.0963      1.00000
      5      -0.0909      1.00000
      6      -0.0465      1.00000
      7       1.6508      1.00000
      8       1.6513      1.00000
      9       3.1380     -0.00470
     10       4.9542     -0.00000
     11       5.3577     -0.00000
     12       5.3612     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.085  13.802  -0.000  -0.002  -0.000  -0.000  -0.007  -0.000
 13.802  23.557  -0.000  -0.004  -0.000  -0.000  -0.011  -0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000  -0.000   5.468  -0.000   0.000  15.775  -0.000   0.000
 -0.007  -0.011  -0.000   5.471  -0.000  -0.000  15.782  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.085  13.802  -0.000  -0.002  -0.000  -0.000  -0.007  -0.000
 13.802  23.557  -0.000  -0.004  -0.000  -0.000  -0.011  -0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000  -0.000   5.468  -0.000   0.000  15.775  -0.000   0.000
 -0.007  -0.011  -0.000   5.471  -0.000  -0.000  15.782  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.775
 total augmentation occupancy for first ion, spin component:           1
116.113 -62.019  -0.000  -0.182   0.000   0.000  -0.008  -0.000
-62.019  33.126   0.000   0.088  -0.000  -0.000   0.006   0.000
 -0.000   0.000   2.113   0.000  -0.000  -0.328  -0.000   0.000
 -0.182   0.088   0.000   1.678   0.000  -0.000  -0.258  -0.000
  0.000  -0.000  -0.000   0.000   2.113   0.000  -0.000  -0.328
  0.000  -0.000  -0.328  -0.000   0.000   0.051   0.000  -0.000
 -0.008   0.006  -0.000  -0.258  -0.000   0.000   0.040   0.000
 -0.000   0.000   0.000  -0.000  -0.328  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0014: real time      0.0015
    FORHF :  cpu time    266.3238: real time    268.2661
    FORNL :  cpu time      0.3728: real time      0.3778
    FORCOR:  cpu time      1.8743: real time      1.8854
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.328E-06 -.183E-06 0.158E+03   0.432E-13 0.260E-13 -.157E+03   -.173E-06 0.226E-06 -.114E+01
   0.788E-06 -.221E-05 0.539E+02   -.151E-12 -.891E-13 -.537E+02   -.856E-06 0.195E-05 -.206E+00
   0.321E-06 -.975E-06 -.540E+02   0.156E-12 0.989E-13 0.538E+02   -.367E-06 0.111E-05 0.242E+00
   0.121E-05 -.287E-05 -.158E+03   -.471E-13 -.310E-13 0.157E+03   -.131E-05 0.305E-05 0.113E+01
 -----------------------------------------------------------------------------------------------
   0.248E-05 -.674E-05 -.954E-02   0.721E-15 0.484E-14 -.568E-13   -.271E-05 0.634E-05 0.170E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000001     -0.000000      0.007133
      1.42873      0.82488      2.33234        -0.000000     -0.000000      0.006772
      2.85746      1.64976      4.59125         0.000001      0.000001      0.005633
      0.00000      0.00000      6.92848         0.000000      0.000000     -0.019538
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.008500


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.94598293 eV

  energy  without entropy=      -10.94360582  energy(sigma->0) =      -10.94519056
 
 d Force = 0.3523209E-03[ 0.252E-03, 0.453E-03]  d Energy = 0.4330038E-03-0.807E-04
 d Force =-0.3848642E+01[-0.386E+01,-0.384E+01]  d Ewald  =-0.3848643E+01 0.823E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.8671: real time      1.8791


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.222E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  27.1279
 eigenvalue spectrum of G is 27.1279


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0054: real time      0.0554
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0486: real time      0.0489
    POTLOK:  cpu time      1.8745: real time      1.8863
    EDDIAG:  cpu time    325.7811: real time    328.5160
    CHARGE:  cpu time      0.2021: real time      0.2038
 writing wavefunctions
     LOOP+:  cpu time   5485.3962: real time   5530.6060


--------------------------------------- Iteration     41(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6446: real time      0.6503
    SETDIJ:  cpu time      1.2258: real time      1.2313
    TRIAL :  cpu time    324.2486: real time    326.9122
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2029: real time      0.2046
    --------------------------------------------
      LOOP:  cpu time    326.3321: real time    329.0094

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9273017E-02  (-0.4175094E-02)
 number of electron      12.0000000 magnetization      -0.0000026
 augmentation part       -0.0008654 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       289.41895782
  -Hartree energ DENC   =      -521.61184258
  -exchange      EXHF   =        26.59309152
  -V(xc)+E(xc)   XCENC  =       -66.85872366
  PAW double counting   =     80956.79133791   -80876.03008989
  entropy T*S    EENTRO =        -0.00302253
  eigenvalues    EBANDS =       -34.14589507
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93670135 eV

  energy without entropy =      -10.93367882  energy(sigma->0) =      -10.93569384
  exchange ACFDT corr.  =        -0.00430930  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6438: real time      0.6496
    SETDIJ:  cpu time      1.2234: real time      1.2290
    TRIAL :  cpu time    325.0542: real time    327.7166
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2025: real time      0.2043
    --------------------------------------------
      LOOP:  cpu time    327.1274: real time    329.8030

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3263198E-02  (-0.3326923E-02)
 number of electron      12.0000000 magnetization      -0.0000026
 augmentation part       -0.0008532 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       289.41895782
  -Hartree energ DENC   =      -521.01508441
  -exchange      EXHF   =        26.58814887
  -V(xc)+E(xc)   XCENC  =       -66.86034730
  PAW double counting   =     80937.83071218   -80857.06935300
  entropy T*S    EENTRO =        -0.00305367
  eigenvalues    EBANDS =       -34.73940934
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.93996455 eV

  energy without entropy =      -10.93691088  energy(sigma->0) =      -10.93894666
  exchange ACFDT corr.  =        -0.00430499  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6440: real time      0.6496
    SETDIJ:  cpu time      1.2261: real time      1.2314
    TRIAL :  cpu time    325.2031: real time    327.8551
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2028: real time      0.2046
    --------------------------------------------
      LOOP:  cpu time    327.2800: real time    329.9449

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2580181E-02  (-0.2126017E-02)
 number of electron      12.0000000 magnetization      -0.0000025
 augmentation part       -0.0008542 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       289.41895782
  -Hartree energ DENC   =      -520.59625548
  -exchange      EXHF   =        26.58388468
  -V(xc)+E(xc)   XCENC  =       -66.86174237
  PAW double counting   =     80924.54397002   -80843.78250951
  entropy T*S    EENTRO =        -0.00304701
  eigenvalues    EBANDS =       -35.15522938
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94254473 eV

  energy without entropy =      -10.93949772  energy(sigma->0) =      -10.94152906
  exchange ACFDT corr.  =        -0.00431850  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6492
    SETDIJ:  cpu time      1.2284: real time      1.2337
    TRIAL :  cpu time    325.0944: real time    327.7560
    CORREC:  cpu time      0.0030: real time      0.0031
    CHARGE:  cpu time      0.2022: real time      0.2040
    --------------------------------------------
      LOOP:  cpu time    327.1722: real time    329.8466

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1591441E-02  (-0.1052551E-02)
 number of electron      12.0000000 magnetization      -0.0000023
 augmentation part       -0.0008616 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       289.41895782
  -Hartree energ DENC   =      -520.61230783
  -exchange      EXHF   =        26.58267106
  -V(xc)+E(xc)   XCENC  =       -66.86214846
  PAW double counting   =     80926.63315042   -80845.87185328
  entropy T*S    EENTRO =        -0.00302726
  eigenvalues    EBANDS =       -35.13899204
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94413617 eV

  energy without entropy =      -10.94110891  energy(sigma->0) =      -10.94312709
  exchange ACFDT corr.  =        -0.00433529  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6438: real time      0.6496
    SETDIJ:  cpu time      1.2231: real time      1.2287
    TRIAL :  cpu time    325.0500: real time    327.7119
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2028: real time      0.2045
    --------------------------------------------
      LOOP:  cpu time    327.1234: real time    329.7984

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7656245E-03  (-0.4754304E-03)
 number of electron      12.0000000 magnetization      -0.0000021
 augmentation part       -0.0008649 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       289.41895782
  -Hartree energ DENC   =      -520.81418253
  -exchange      EXHF   =        26.58340806
  -V(xc)+E(xc)   XCENC  =       -66.86191647
  PAW double counting   =     80943.39984598   -80862.63876198
  entropy T*S    EENTRO =        -0.00302057
  eigenvalues    EBANDS =       -34.93865857
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94490180 eV

  energy without entropy =      -10.94188123  energy(sigma->0) =      -10.94389494
  exchange ACFDT corr.  =        -0.00434699  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6445: real time      0.6501
    SETDIJ:  cpu time      1.2255: real time      1.2308
    TRIAL :  cpu time    324.8256: real time    327.4754
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2028: real time      0.2045
    --------------------------------------------
      LOOP:  cpu time    326.9022: real time    329.5646

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3352979E-03  (-0.2212926E-03)
 number of electron      12.0000000 magnetization      -0.0000020
 augmentation part       -0.0008608 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       289.41895782
  -Hartree energ DENC   =      -520.93275756
  -exchange      EXHF   =        26.58429341
  -V(xc)+E(xc)   XCENC  =       -66.86162089
  PAW double counting   =     80969.98231910   -80889.22141257
  entropy T*S    EENTRO =        -0.00303003
  eigenvalues    EBANDS =       -34.82142898
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94523709 eV

  energy without entropy =      -10.94220706  energy(sigma->0) =      -10.94422708
  exchange ACFDT corr.  =        -0.00435073  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6437: real time      0.6494
    SETDIJ:  cpu time      1.2393: real time      1.2450
    TRIAL :  cpu time    325.4682: real time    328.1410
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2033: real time      0.2051
    --------------------------------------------
      LOOP:  cpu time    327.5581: real time    330.2442

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1670175E-03  (-0.1313310E-03)
 number of electron      12.0000000 magnetization      -0.0000018
 augmentation part       -0.0008510 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       289.41895782
  -Hartree energ DENC   =      -520.91885957
  -exchange      EXHF   =        26.58459077
  -V(xc)+E(xc)   XCENC  =       -66.86150927
  PAW double counting   =     81000.65627426   -80919.89539761
  entropy T*S    EENTRO =        -0.00304346
  eigenvalues    EBANDS =       -34.83586363
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94540411 eV

  energy without entropy =      -10.94236065  energy(sigma->0) =      -10.94438963
  exchange ACFDT corr.  =        -0.00435466  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6447: real time      0.6503
    SETDIJ:  cpu time      1.2336: real time      1.2393
    TRIAL :  cpu time    325.2287: real time    327.8851
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2031: real time      0.2049
    --------------------------------------------
      LOOP:  cpu time    327.3140: real time    329.9835

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9975633E-04  (-0.7872059E-04)
 number of electron      12.0000000 magnetization      -0.0000018
 augmentation part       -0.0008386 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       289.41895782
  -Hartree energ DENC   =      -520.86460848
  -exchange      EXHF   =        26.58451544
  -V(xc)+E(xc)   XCENC  =       -66.86152256
  PAW double counting   =     81032.01888076   -80951.25799424
  entropy T*S    EENTRO =        -0.00305177
  eigenvalues    EBANDS =       -34.89012231
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94550387 eV

  energy without entropy =      -10.94245210  energy(sigma->0) =      -10.94448661
  exchange ACFDT corr.  =        -0.00435845  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   9)  ---------------------------------------


    POTLOK:  cpu time      0.6441: real time      0.6498
    SETDIJ:  cpu time      1.2358: real time      1.2411
    TRIAL :  cpu time    324.5312: real time    327.1679
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2028: real time      0.2045
    --------------------------------------------
      LOOP:  cpu time    326.6175: real time    329.2669

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6526269E-04  (-0.5717536E-04)
 number of electron      12.0000000 magnetization      -0.0000017
 augmentation part       -0.0008255 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       289.41895782
  -Hartree energ DENC   =      -520.84757024
  -exchange      EXHF   =        26.58442915
  -V(xc)+E(xc)   XCENC  =       -66.86154620
  PAW double counting   =     81062.27040393   -80981.50947655
  entropy T*S    EENTRO =        -0.00305530
  eigenvalues    EBANDS =       -34.90714843
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94556913 eV

  energy without entropy =      -10.94251383  energy(sigma->0) =      -10.94455070
  exchange ACFDT corr.  =        -0.00436366  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(  10)  ---------------------------------------


    POTLOK:  cpu time      0.6438: real time      0.6494
    SETDIJ:  cpu time      1.2341: real time      1.2393
    TRIAL :  cpu time    324.4463: real time    327.0860
    CORREC:  cpu time      0.0031: real time      0.0032
    CHARGE:  cpu time      0.2026: real time      0.2043
    --------------------------------------------
      LOOP:  cpu time    326.5305: real time    329.1828

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4592395E-04  (-0.3052044E-04)
 number of electron      12.0000000 magnetization      -0.0000017
 augmentation part       -0.0008133 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       289.41895782
  -Hartree energ DENC   =      -520.86603463
  -exchange      EXHF   =        26.58440526
  -V(xc)+E(xc)   XCENC  =       -66.86155432
  PAW double counting   =     81090.41360760   -81009.65268090
  entropy T*S    EENTRO =        -0.00305837
  eigenvalues    EBANDS =       -34.88869374
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94561505 eV

  energy without entropy =      -10.94255669  energy(sigma->0) =      -10.94459560
  exchange ACFDT corr.  =        -0.00436966  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(  11)  ---------------------------------------


    POTLOK:  cpu time      0.6440: real time      0.6496
    SETDIJ:  cpu time      1.2356: real time      1.2409
    TRIAL :  cpu time    324.5187: real time    327.1433
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2029: real time      0.2047
    --------------------------------------------
      LOOP:  cpu time    326.6048: real time    329.2421

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2354896E-04  (-0.1475828E-04)
 number of electron      12.0000000 magnetization      -0.0000016
 augmentation part       -0.0008032 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       289.41895782
  -Hartree energ DENC   =      -520.88244559
  -exchange      EXHF   =        26.58436859
  -V(xc)+E(xc)   XCENC  =       -66.86156711
  PAW double counting   =     81115.15800026   -81034.39707169
  entropy T*S    EENTRO =        -0.00306304
  eigenvalues    EBANDS =       -34.87225568
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94563860 eV

  energy without entropy =      -10.94257556  energy(sigma->0) =      -10.94461759
  exchange ACFDT corr.  =        -0.00437500  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(  12)  ---------------------------------------


    POTLOK:  cpu time      0.6448: real time      0.6504
    SETDIJ:  cpu time      1.2356: real time      1.2409
    TRIAL :  cpu time    324.7747: real time    327.3954
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2035: real time      0.2052
    --------------------------------------------
      LOOP:  cpu time    326.8623: real time    329.4957

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1134501E-04  (-0.6872170E-05)
 number of electron      12.0000000 magnetization      -0.0000016
 augmentation part       -0.0007952 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       289.41895782
  -Hartree energ DENC   =      -520.87875095
  -exchange      EXHF   =        26.58428990
  -V(xc)+E(xc)   XCENC  =       -66.86159199
  PAW double counting   =     81135.39517780   -81054.63423019
  entropy T*S    EENTRO =        -0.00306824
  eigenvalues    EBANDS =       -34.87587245
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94564995 eV

  energy without entropy =      -10.94258171  energy(sigma->0) =      -10.94462720
  exchange ACFDT corr.  =        -0.00437900  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(  13)  ---------------------------------------


    POTLOK:  cpu time      0.6444: real time      0.6499
    SETDIJ:  cpu time      1.2320: real time      1.2373
    TRIAL :  cpu time    325.0593: real time    327.7034
    CORREC:  cpu time      0.0032: real time      0.0032
    EDDIAG:  cpu time    325.3011: real time    327.9719
    CHARGE:  cpu time      0.2023: real time      0.2040
    --------------------------------------------
      LOOP:  cpu time    652.4429: real time    657.7704

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5158479E-05  (-0.3094608E-05)
 number of electron      12.0000000 magnetization      -0.0000015
 augmentation part       -0.0007889 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       289.41895782
  -Hartree energ DENC   =      -520.86555146
  -exchange      EXHF   =        26.58418180
  -V(xc)+E(xc)   XCENC  =       -66.86161602
  PAW double counting   =     81151.82393154   -81071.06294758
  entropy T*S    EENTRO =        -0.00307231
  eigenvalues    EBANDS =       -34.88900529
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94565511 eV

  energy without entropy =      -10.94258280  energy(sigma->0) =      -10.94463100
  exchange ACFDT corr.  =        -0.00438197  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9209


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4443       2 -70.3369       3 -70.3387       4 -70.4461
 
 
 
 E-fermi :   2.7095     XC(G=0):  -4.7689     alpha+bet : -8.1680

 Fermi energy:         2.7095308873

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4156      1.00000
      2     -10.0164      1.00000
      3      -8.0380      1.00000
      4      -5.1383      1.00000
      5      -1.8790      1.00000
      6       2.1973      1.00091
      7       4.5342     -0.00000
      8       6.5343     -0.00000
      9       6.7347     -0.00000
     10      10.8366      0.00000
     11      10.8964      0.00000
     12      15.4738      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2076      1.00000
      2      -9.8076      1.00000
      3      -7.8280      1.00000
      4      -4.9241      1.00000
      5      -1.6697      1.00000
      6       2.4011      1.02610
      7       4.7112     -0.00000
      8       6.7068     -0.00000
      9       6.9032     -0.00000
     10      10.9761      0.00000
     11      11.0165      0.00000
     12      12.5754      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2076      1.00000
      2      -9.8076      1.00000
      3      -7.8280      1.00000
      4      -4.9241      1.00000
      5      -1.6697      1.00000
      6       2.4011      1.02610
      7       4.7112     -0.00000
      8       6.7068     -0.00000
      9       6.9032     -0.00000
     10      10.9761      0.00000
     11      11.0165      0.00000
     12      12.5754      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2076      1.00000
      2      -9.8076      1.00000
      3      -7.8280      1.00000
      4      -4.9241      1.00000
      5      -1.6697      1.00000
      6       2.4011      1.02610
      7       4.7112     -0.00000
      8       6.7068     -0.00000
      9       6.9032     -0.00000
     10      10.9761      0.00000
     11      11.0165      0.00000
     12      12.5754      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5836      1.00000
      2      -9.1808      1.00000
      3      -7.1979      1.00000
      4      -4.2829      1.00000
      5      -1.0443      1.00000
      6       2.9875     -0.03188
      7       5.2306     -0.00000
      8       7.1909     -0.00000
      9       7.3714     -0.00000
     10       9.0637      0.00000
     11      10.0643      0.00000
     12      11.4339      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5836      1.00000
      2      -9.1808      1.00000
      3      -7.1979      1.00000
      4      -4.2829      1.00000
      5      -1.0443      1.00000
      6       2.9875     -0.03188
      7       5.2306     -0.00000
      8       7.1909     -0.00000
      9       7.3714     -0.00000
     10       9.0637      0.00000
     11      10.0643      0.00000
     12      11.4339      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5836      1.00000
      2      -9.1808      1.00000
      3      -7.1979      1.00000
      4      -4.2829      1.00000
      5      -1.0443      1.00000
      6       2.9875     -0.03188
      7       5.2306     -0.00000
      8       7.1909     -0.00000
      9       7.3714     -0.00000
     10       9.0637      0.00000
     11      10.0643      0.00000
     12      11.4339      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5429      1.00000
      2      -8.1350      1.00000
      3      -6.1469      1.00000
      4      -3.2190      1.00000
      5      -0.0147      1.00000
      6       3.8236     -0.00000
      7       5.3627     -0.00000
      8       6.2458     -0.00000
      9       6.7395     -0.00000
     10       8.0994     -0.00000
     11       8.2408      0.00000
     12       8.6264      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5429      1.00000
      2      -8.1350      1.00000
      3      -6.1469      1.00000
      4      -3.2190      1.00000
      5      -0.0147      1.00000
      6       3.8236     -0.00000
      7       5.3627     -0.00000
      8       6.2458     -0.00000
      9       6.7395     -0.00000
     10       8.0994     -0.00000
     11       8.2408      0.00000
     12       8.6264      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5429      1.00000
      2      -8.1350      1.00000
      3      -6.1469      1.00000
      4      -3.2190      1.00000
      5      -0.0147      1.00000
      6       3.8236     -0.00000
      7       5.3627     -0.00000
      8       6.2458     -0.00000
      9       6.7395     -0.00000
     10       8.0994     -0.00000
     11       8.2408      0.00000
     12       8.6264      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0835      1.00000
      2      -6.6679      1.00000
      3      -4.6752      1.00000
      4      -1.7554      1.00000
      5       1.2088      1.00000
      6       2.1485      1.00027
      7       3.4588     -0.00000
      8       5.2388     -0.00000
      9       5.4574     -0.00000
     10       7.3893     -0.00000
     11       7.9257     -0.00000
     12       9.2724      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0835      1.00000
      2      -6.6679      1.00000
      3      -4.6752      1.00000
      4      -1.7554      1.00000
      5       1.2088      1.00000
      6       2.1485      1.00027
      7       3.4588     -0.00000
      8       5.2388     -0.00000
      9       5.4574     -0.00000
     10       7.3893     -0.00000
     11       7.9257     -0.00000
     12       9.2730      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0835      1.00000
      2      -6.6679      1.00000
      3      -4.6752      1.00000
      4      -1.7554      1.00000
      5       1.2088      1.00000
      6       2.1485      1.00027
      7       3.4588     -0.00000
      8       5.2388     -0.00000
      9       5.4574     -0.00000
     10       7.3893     -0.00000
     11       7.9257     -0.00000
     12       9.2724      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.2020      1.00000
      2      -4.7791      1.00000
      3      -2.8036      1.00000
      4      -1.2453      1.00000
      5      -0.1820      1.00000
      6       0.7522      1.00000
      7       2.3794      1.02090
      8       3.4021     -0.00000
      9       5.1393     -0.00000
     10       6.9680     -0.00000
     11       7.9073     -0.00000
     12       8.9365      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.2020      1.00000
      2      -4.7791      1.00000
      3      -2.8036      1.00000
      4      -1.2453      1.00000
      5      -0.1820      1.00000
      6       0.7522      1.00000
      7       2.3794      1.02090
      8       3.4021     -0.00000
      9       5.1393     -0.00000
     10       6.9680     -0.00000
     11       7.9073     -0.00000
     12       8.9365      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.2020      1.00000
      2      -4.7791      1.00000
      3      -2.8036      1.00000
      4      -1.2453      1.00000
      5      -0.1820      1.00000
      6       0.7522      1.00000
      7       2.3794      1.02090
      8       3.4021     -0.00000
      9       5.1393     -0.00000
     10       6.9680     -0.00000
     11       7.9073     -0.00000
     12       8.9365      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9171      1.00000
      2      -3.8818      1.00000
      3      -2.5339      1.00000
      4      -2.4742      1.00000
      5      -0.8292      1.00000
      6       0.0355      1.00000
      7       2.4363      1.03305
      8       2.8194      0.09983
      9       5.2802     -0.00000
     10       5.7391     -0.00000
     11       8.5707      0.00000
     12       9.0823      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9171      1.00000
      2      -3.8818      1.00000
      3      -2.5339      1.00000
      4      -2.4742      1.00000
      5      -0.8292      1.00000
      6       0.0355      1.00000
      7       2.4363      1.03305
      8       2.8194      0.09983
      9       5.2802     -0.00000
     10       5.7391     -0.00000
     11       8.5707      0.00000
     12       9.0823      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9171      1.00000
      2      -3.8818      1.00000
      3      -2.5339      1.00000
      4      -2.4742      1.00000
      5      -0.8292      1.00000
      6       0.0355      1.00000
      7       2.4363      1.03305
      8       2.8194      0.09983
      9       5.2802     -0.00000
     10       5.7391     -0.00000
     11       8.5707      0.00000
     12       9.0823      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7917      1.00000
      2      -9.3898      1.00000
      3      -7.4080      1.00000
      4      -4.4964      1.00000
      5      -1.2523      1.00000
      6       2.7965      0.16343
      7       5.0604     -0.00000
      8       7.0438     -0.00000
      9       7.2277     -0.00000
     10      10.6977      0.00000
     11      10.7659      0.00000
     12      11.4163      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7917      1.00000
      2      -9.3898      1.00000
      3      -7.4080      1.00000
      4      -4.4964      1.00000
      5      -1.2523      1.00000
      6       2.7965      0.16343
      7       5.0604     -0.00000
      8       7.0438     -0.00000
      9       7.2277     -0.00000
     10      10.6977      0.00000
     11      10.7659      0.00000
     12      11.4193      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7917      1.00000
      2      -9.3898      1.00000
      3      -7.4080      1.00000
      4      -4.4964      1.00000
      5      -1.2523      1.00000
      6       2.7965      0.16343
      7       5.0604     -0.00000
      8       7.0438     -0.00000
      9       7.2277     -0.00000
     10      10.6977      0.00000
     11      10.7659      0.00000
     12      11.4154      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9593      1.00000
      2      -8.5535      1.00000
      3      -6.5674      1.00000
      4      -3.6436      1.00000
      5      -0.4232      1.00000
      6       3.5366     -0.00000
      7       5.7129     -0.00000
      8       7.1240     -0.00000
      9       7.7406     -0.00000
     10       8.1606     -0.00000
     11       8.5352      0.00000
     12       9.5257      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9593      1.00000
      2      -8.5535      1.00000
      3      -6.5674      1.00000
      4      -3.6436      1.00000
      5      -0.4232      1.00000
      6       3.5366     -0.00000
      7       5.7129     -0.00000
      8       7.1240     -0.00000
      9       7.7406     -0.00000
     10       8.1606     -0.00000
     11       8.5352      0.00000
     12       9.5257      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9593      1.00000
      2      -8.5535      1.00000
      3      -6.5674      1.00000
      4      -3.6436      1.00000
      5      -0.4232      1.00000
      6       3.5366     -0.00000
      7       5.7129     -0.00000
      8       7.1240     -0.00000
      9       7.7406     -0.00000
     10       8.1606     -0.00000
     11       8.5352      0.00000
     12       9.5257      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9593      1.00000
      2      -8.5535      1.00000
      3      -6.5674      1.00000
      4      -3.6436      1.00000
      5      -0.4232      1.00000
      6       3.5366     -0.00000
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      8       7.1240     -0.00000
      9       7.7406     -0.00000
     10       8.1606     -0.00000
     11       8.5352      0.00000
     12       9.5257      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9593      1.00000
      2      -8.5535      1.00000
      3      -6.5674      1.00000
      4      -3.6436      1.00000
      5      -0.4232      1.00000
      6       3.5366     -0.00000
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      8       7.1240     -0.00000
      9       7.7406     -0.00000
     10       8.1606     -0.00000
     11       8.5352      0.00000
     12       9.5257      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9593      1.00000
      2      -8.5535      1.00000
      3      -6.5674      1.00000
      4      -3.6436      1.00000
      5      -0.4232      1.00000
      6       3.5366     -0.00000
      7       5.7129     -0.00000
      8       7.1240     -0.00000
      9       7.7406     -0.00000
     10       8.1606     -0.00000
     11       8.5352      0.00000
     12       9.5257      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7094      1.00000
      2      -7.2970      1.00000
      3      -5.3055      1.00000
      4      -2.3749      1.00000
      5       0.7824      1.00000
      6       3.6093     -0.00000
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      8       5.3639     -0.00000
      9       6.7224     -0.00000
     10       7.0844     -0.00000
     11       8.1752      0.00000
     12       8.9012      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7094      1.00000
      2      -7.2970      1.00000
      3      -5.3055      1.00000
      4      -2.3749      1.00000
      5       0.7824      1.00000
      6       3.6093     -0.00000
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      8       5.3639     -0.00000
      9       6.7224     -0.00000
     10       7.0844     -0.00000
     11       8.1752      0.00000
     12       8.9012      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7094      1.00000
      2      -7.2970      1.00000
      3      -5.3055      1.00000
      4      -2.3749      1.00000
      5       0.7824      1.00000
      6       3.6093     -0.00000
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      8       5.3639     -0.00000
      9       6.7224     -0.00000
     10       7.0844     -0.00000
     11       8.1752      0.00000
     12       8.9012      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7094      1.00000
      2      -7.2970      1.00000
      3      -5.3055      1.00000
      4      -2.3749      1.00000
      5       0.7824      1.00000
      6       3.6093     -0.00000
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      8       5.3639     -0.00000
      9       6.7224     -0.00000
     10       7.0844     -0.00000
     11       8.1752      0.00000
     12       8.9012      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7094      1.00000
      2      -7.2970      1.00000
      3      -5.3055      1.00000
      4      -2.3749      1.00000
      5       0.7824      1.00000
      6       3.6093     -0.00000
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      8       5.3639     -0.00000
      9       6.7224     -0.00000
     10       7.0844     -0.00000
     11       8.1752      0.00000
     12       8.9012      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7094      1.00000
      2      -7.2970      1.00000
      3      -5.3055      1.00000
      4      -2.3749      1.00000
      5       0.7824      1.00000
      6       3.6093     -0.00000
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      8       5.3639     -0.00000
      9       6.7224     -0.00000
     10       7.0844     -0.00000
     11       8.1752      0.00000
     12       8.9012      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0390      1.00000
      2      -5.6182      1.00000
      3      -3.6278      1.00000
      4      -0.7862      1.00000
      5       0.4825      1.00000
      6       1.9269      1.00000
      7       2.7168      0.46548
      8       3.9488     -0.00000
      9       6.0818     -0.00000
     10       6.6703     -0.00000
     11       7.6019     -0.00000
     12       8.3187      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0390      1.00000
      2      -5.6182      1.00000
      3      -3.6278      1.00000
      4      -0.7862      1.00000
      5       0.4825      1.00000
      6       1.9269      1.00000
      7       2.7168      0.46548
      8       3.9488     -0.00000
      9       6.0818     -0.00000
     10       6.6703     -0.00000
     11       7.6019     -0.00000
     12       8.3187      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0390      1.00000
      2      -5.6182      1.00000
      3      -3.6278      1.00000
      4      -0.7862      1.00000
      5       0.4825      1.00000
      6       1.9269      1.00000
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      8       3.9488     -0.00000
      9       6.0818     -0.00000
     10       6.6703     -0.00000
     11       7.6019     -0.00000
     12       8.3187      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0390      1.00000
      2      -5.6182      1.00000
      3      -3.6278      1.00000
      4      -0.7862      1.00000
      5       0.4825      1.00000
      6       1.9269      1.00000
      7       2.7168      0.46548
      8       3.9488     -0.00000
      9       6.0818     -0.00000
     10       6.6703     -0.00000
     11       7.6019     -0.00000
     12       8.3187      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0390      1.00000
      2      -5.6182      1.00000
      3      -3.6278      1.00000
      4      -0.7862      1.00000
      5       0.4825      1.00000
      6       1.9269      1.00000
      7       2.7168      0.46548
      8       3.9488     -0.00000
      9       6.0818     -0.00000
     10       6.6703     -0.00000
     11       7.6019     -0.00000
     12       8.3187      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0390      1.00000
      2      -5.6182      1.00000
      3      -3.6278      1.00000
      4      -0.7862      1.00000
      5       0.4825      1.00000
      6       1.9269      1.00000
      7       2.7168      0.46548
      8       3.9488     -0.00000
      9       6.0818     -0.00000
     10       6.6703     -0.00000
     11       7.6019     -0.00000
     12       8.3187      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9455      1.00000
      2      -3.5250      1.00000
      3      -2.4445      1.00000
      4      -1.6727      1.00000
      5      -0.9232      1.00000
      6       0.9839      1.00000
      7       1.7594      1.00000
      8       3.9662     -0.00000
      9       4.5287     -0.00000
     10       6.7199     -0.00000
     11       7.1522     -0.00000
     12       8.0807     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9455      1.00000
      2      -3.5250      1.00000
      3      -2.4445      1.00000
      4      -1.6727      1.00000
      5      -0.9232      1.00000
      6       0.9839      1.00000
      7       1.7594      1.00000
      8       3.9662     -0.00000
      9       4.5287     -0.00000
     10       6.7199     -0.00000
     11       7.1522     -0.00000
     12       8.0807     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9455      1.00000
      2      -3.5250      1.00000
      3      -2.4445      1.00000
      4      -1.6727      1.00000
      5      -0.9232      1.00000
      6       0.9839      1.00000
      7       1.7594      1.00000
      8       3.9662     -0.00000
      9       4.5287     -0.00000
     10       6.7199     -0.00000
     11       7.1522     -0.00000
     12       8.0807     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9455      1.00000
      2      -3.5250      1.00000
      3      -2.4445      1.00000
      4      -1.6727      1.00000
      5      -0.9232      1.00000
      6       0.9839      1.00000
      7       1.7594      1.00000
      8       3.9662     -0.00000
      9       4.5287     -0.00000
     10       6.7199     -0.00000
     11       7.1522     -0.00000
     12       8.0807     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9455      1.00000
      2      -3.5250      1.00000
      3      -2.4445      1.00000
      4      -1.6727      1.00000
      5      -0.9232      1.00000
      6       0.9839      1.00000
      7       1.7594      1.00000
      8       3.9662     -0.00000
      9       4.5287     -0.00000
     10       6.7199     -0.00000
     11       7.1522     -0.00000
     12       8.0807     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9455      1.00000
      2      -3.5250      1.00000
      3      -2.4445      1.00000
      4      -1.6727      1.00000
      5      -0.9232      1.00000
      6       0.9839      1.00000
      7       1.7594      1.00000
      8       3.9662     -0.00000
      9       4.5287     -0.00000
     10       6.7199     -0.00000
     11       7.1522     -0.00000
     12       8.0807     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9179      1.00000
      2      -7.5066      1.00000
      3      -5.5158      1.00000
      4      -2.5840      1.00000
      5       0.5949      1.00000
      6       4.2978     -0.00000
      7       5.6919     -0.00000
      8       6.1483     -0.00000
      9       6.8372     -0.00000
     10       7.1812     -0.00000
     11       7.3195     -0.00000
     12       8.7087      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.9179      1.00000
      2      -7.5066      1.00000
      3      -5.5158      1.00000
      4      -2.5840      1.00000
      5       0.5949      1.00000
      6       4.2978     -0.00000
      7       5.6919     -0.00000
      8       6.1483     -0.00000
      9       6.8372     -0.00000
     10       7.1812     -0.00000
     11       7.3195     -0.00000
     12       8.7087      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9179      1.00000
      2      -7.5066      1.00000
      3      -5.5158      1.00000
      4      -2.5840      1.00000
      5       0.5949      1.00000
      6       4.2978     -0.00000
      7       5.6919     -0.00000
      8       6.1483     -0.00000
      9       6.8372     -0.00000
     10       7.1812     -0.00000
     11       7.3195     -0.00000
     12       8.7087      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4572      1.00000
      2      -6.0379      1.00000
      3      -4.0449      1.00000
      4      -1.1342      1.00000
      5       1.7913      1.00000
      6       2.7358      0.38761
      7       4.0291     -0.00000
      8       4.7724     -0.00000
      9       5.6789     -0.00000
     10       5.9843     -0.00000
     11       6.6638     -0.00000
     12       7.7872     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4572      1.00000
      2      -6.0379      1.00000
      3      -4.0449      1.00000
      4      -1.1342      1.00000
      5       1.7913      1.00000
      6       2.7358      0.38761
      7       4.0291     -0.00000
      8       4.7724     -0.00000
      9       5.6789     -0.00000
     10       5.9843     -0.00000
     11       6.6638     -0.00000
     12       7.7872     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4572      1.00000
      2      -6.0379      1.00000
      3      -4.0449      1.00000
      4      -1.1342      1.00000
      5       1.7913      1.00000
      6       2.7358      0.38761
      7       4.0291     -0.00000
      8       4.7724     -0.00000
      9       5.6789     -0.00000
     10       5.9843     -0.00000
     11       6.6638     -0.00000
     12       7.7872     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4572      1.00000
      2      -6.0379      1.00000
      3      -4.0449      1.00000
      4      -1.1342      1.00000
      5       1.7913      1.00000
      6       2.7358      0.38761
      7       4.0291     -0.00000
      8       4.7724     -0.00000
      9       5.6789     -0.00000
     10       5.9843     -0.00000
     11       6.6638     -0.00000
     12       7.7872     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4572      1.00000
      2      -6.0379      1.00000
      3      -4.0449      1.00000
      4      -1.1342      1.00000
      5       1.7913      1.00000
      6       2.7358      0.38761
      7       4.0291     -0.00000
      8       4.7724     -0.00000
      9       5.6789     -0.00000
     10       5.9843     -0.00000
     11       6.6638     -0.00000
     12       7.7872     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4572      1.00000
      2      -6.0379      1.00000
      3      -4.0449      1.00000
      4      -1.1342      1.00000
      5       1.7913      1.00000
      6       2.7358      0.38761
      7       4.0291     -0.00000
      8       4.7724     -0.00000
      9       5.6789     -0.00000
     10       5.9843     -0.00000
     11       6.6638     -0.00000
     12       7.7872     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5741      1.00000
      2      -4.1491      1.00000
      3      -2.1807      1.00000
      4      -0.6298      1.00000
      5       0.4175      1.00000
      6       1.3480      1.00000
      7       2.9266     -0.03205
      8       3.7624     -0.00000
      9       4.4499     -0.00000
     10       5.4406     -0.00000
     11       6.2227     -0.00000
     12       7.6475     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5741      1.00000
      2      -4.1491      1.00000
      3      -2.1807      1.00000
      4      -0.6298      1.00000
      5       0.4175      1.00000
      6       1.3480      1.00000
      7       2.9266     -0.03205
      8       3.7624     -0.00000
      9       4.4499     -0.00000
     10       5.4406     -0.00000
     11       6.2227     -0.00000
     12       7.6476     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5741      1.00000
      2      -4.1491      1.00000
      3      -2.1807      1.00000
      4      -0.6298      1.00000
      5       0.4175      1.00000
      6       1.3480      1.00000
      7       2.9266     -0.03205
      8       3.7624     -0.00000
      9       4.4499     -0.00000
     10       5.4406     -0.00000
     11       6.2227     -0.00000
     12       7.6476     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5741      1.00000
      2      -4.1491      1.00000
      3      -2.1807      1.00000
      4      -0.6298      1.00000
      5       0.4175      1.00000
      6       1.3480      1.00000
      7       2.9266     -0.03205
      8       3.7624     -0.00000
      9       4.4499     -0.00000
     10       5.4406     -0.00000
     11       6.2227     -0.00000
     12       7.6476     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5741      1.00000
      2      -4.1491      1.00000
      3      -2.1807      1.00000
      4      -0.6298      1.00000
      5       0.4175      1.00000
      6       1.3480      1.00000
      7       2.9266     -0.03205
      8       3.7624     -0.00000
      9       4.4499     -0.00000
     10       5.4406     -0.00000
     11       6.2227     -0.00000
     12       7.6476     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5741      1.00000
      2      -4.1491      1.00000
      3      -2.1807      1.00000
      4      -0.6298      1.00000
      5       0.4175      1.00000
      6       1.3480      1.00000
      7       2.9266     -0.03205
      8       3.7624     -0.00000
      9       4.4499     -0.00000
     10       5.4406     -0.00000
     11       6.2227     -0.00000
     12       7.6477     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2928      1.00000
      2      -3.2519      1.00000
      3      -1.9017      1.00000
      4      -1.8605      1.00000
      5      -0.2302      1.00000
      6       0.6566      1.00000
      7       2.9236     -0.03121
      8       3.1592     -0.00322
      9       4.2937     -0.00000
     10       5.6204     -0.00000
     11       5.9987     -0.00000
     12       6.4788     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2928      1.00000
      2      -3.2519      1.00000
      3      -1.9017      1.00000
      4      -1.8605      1.00000
      5      -0.2302      1.00000
      6       0.6566      1.00000
      7       2.9236     -0.03121
      8       3.1592     -0.00322
      9       4.2937     -0.00000
     10       5.6204     -0.00000
     11       5.9987     -0.00000
     12       6.4788     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2928      1.00000
      2      -3.2519      1.00000
      3      -1.9017      1.00000
      4      -1.8605      1.00000
      5      -0.2302      1.00000
      6       0.6566      1.00000
      7       2.9236     -0.03121
      8       3.1592     -0.00322
      9       4.2937     -0.00000
     10       5.6204     -0.00000
     11       5.9987     -0.00000
     12       6.4788     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7837      1.00000
      2      -4.3582      1.00000
      3      -2.3788      1.00000
      4       0.3621      1.00000
      5       1.5324      1.00000
      6       1.8247      1.00000
      7       2.9967     -0.03025
      8       3.2870     -0.00017
      9       4.0427     -0.00000
     10       4.7905     -0.00000
     11       5.6245     -0.00000
     12       7.3631     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7837      1.00000
      2      -4.3582      1.00000
      3      -2.3788      1.00000
      4       0.3621      1.00000
      5       1.5324      1.00000
      6       1.8247      1.00000
      7       2.9967     -0.03025
      8       3.2870     -0.00017
      9       4.0427     -0.00000
     10       4.7905     -0.00000
     11       5.6245     -0.00000
     12       7.3631     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7837      1.00000
      2      -4.3582      1.00000
      3      -2.3788      1.00000
      4       0.3621      1.00000
      5       1.5324      1.00000
      6       1.8247      1.00000
      7       2.9967     -0.03025
      8       3.2870     -0.00017
      9       4.0427     -0.00000
     10       4.7905     -0.00000
     11       5.6245     -0.00000
     12       7.3631     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6897      1.00000
      2      -2.2740      1.00000
      3      -1.1998      1.00000
      4      -0.4676      1.00000
      5       0.2962      1.00000
      6       1.1940      1.00000
      7       2.1236      1.00014
      8       2.2914      1.00598
      9       3.5621     -0.00000
     10       4.8100     -0.00000
     11       5.5199     -0.00000
     12       5.7826     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6897      1.00000
      2      -2.2740      1.00000
      3      -1.1998      1.00000
      4      -0.4676      1.00000
      5       0.2962      1.00000
      6       1.1940      1.00000
      7       2.1236      1.00014
      8       2.2914      1.00598
      9       3.5621     -0.00000
     10       4.8100     -0.00000
     11       5.5199     -0.00000
     12       5.7826     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6897      1.00000
      2      -2.2740      1.00000
      3      -1.1998      1.00000
      4      -0.4676      1.00000
      5       0.2962      1.00000
      6       1.1940      1.00000
      7       2.1236      1.00014
      8       2.2914      1.00598
      9       3.5621     -0.00000
     10       4.8100     -0.00000
     11       5.5199     -0.00000
     12       5.7826     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6897      1.00000
      2      -2.2740      1.00000
      3      -1.1998      1.00000
      4      -0.4676      1.00000
      5       0.2962      1.00000
      6       1.1940      1.00000
      7       2.1236      1.00014
      8       2.2914      1.00598
      9       3.5621     -0.00000
     10       4.8100     -0.00000
     11       5.5199     -0.00000
     12       5.7826     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6897      1.00000
      2      -2.2740      1.00000
      3      -1.1998      1.00000
      4      -0.4676      1.00000
      5       0.2962      1.00000
      6       1.1940      1.00000
      7       2.1236      1.00014
      8       2.2914      1.00598
      9       3.5621     -0.00000
     10       4.8100     -0.00000
     11       5.5199     -0.00000
     12       5.7826     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6897      1.00000
      2      -2.2740      1.00000
      3      -1.1998      1.00000
      4      -0.4676      1.00000
      5       0.2962      1.00000
      6       1.1940      1.00000
      7       2.1236      1.00014
      8       2.2914      1.00598
      9       3.5621     -0.00000
     10       4.8100     -0.00000
     11       5.5199     -0.00000
     12       5.7826     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4523      1.00000
      2      -1.3772      1.00000
      3      -1.3769      1.00000
      4      -0.0830      1.00000
      5      -0.0806      1.00000
      6      -0.0367      1.00000
      7       1.6556      1.00000
      8       1.6568      1.00000
      9       3.1401     -0.00467
     10       4.9438     -0.00000
     11       5.3412     -0.00000
     12       5.3414     -0.00000
 Fermi energy:         2.7095308873

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4156      1.00000
      2     -10.0164      1.00000
      3      -8.0380      1.00000
      4      -5.1383      1.00000
      5      -1.8790      1.00000
      6       2.1973      1.00091
      7       4.5342     -0.00000
      8       6.5343     -0.00000
      9       6.7347     -0.00000
     10      10.8366      0.00000
     11      10.8964      0.00000
     12      15.4725      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2076      1.00000
      2      -9.8076      1.00000
      3      -7.8280      1.00000
      4      -4.9241      1.00000
      5      -1.6697      1.00000
      6       2.4011      1.02610
      7       4.7112     -0.00000
      8       6.7068     -0.00000
      9       6.9032     -0.00000
     10      10.9761      0.00000
     11      11.0165      0.00000
     12      12.5754      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2076      1.00000
      2      -9.8076      1.00000
      3      -7.8280      1.00000
      4      -4.9241      1.00000
      5      -1.6697      1.00000
      6       2.4011      1.02610
      7       4.7112     -0.00000
      8       6.7068     -0.00000
      9       6.9032     -0.00000
     10      10.9761      0.00000
     11      11.0165      0.00000
     12      12.5754      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2076      1.00000
      2      -9.8076      1.00000
      3      -7.8280      1.00000
      4      -4.9241      1.00000
      5      -1.6697      1.00000
      6       2.4011      1.02610
      7       4.7112     -0.00000
      8       6.7068     -0.00000
      9       6.9032     -0.00000
     10      10.9761      0.00000
     11      11.0165      0.00000
     12      12.5754      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5836      1.00000
      2      -9.1808      1.00000
      3      -7.1979      1.00000
      4      -4.2829      1.00000
      5      -1.0443      1.00000
      6       2.9875     -0.03188
      7       5.2306     -0.00000
      8       7.1909     -0.00000
      9       7.3714     -0.00000
     10       9.0637      0.00000
     11      10.0643      0.00000
     12      11.4339      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5836      1.00000
      2      -9.1808      1.00000
      3      -7.1979      1.00000
      4      -4.2829      1.00000
      5      -1.0443      1.00000
      6       2.9875     -0.03188
      7       5.2306     -0.00000
      8       7.1909     -0.00000
      9       7.3714     -0.00000
     10       9.0637      0.00000
     11      10.0643      0.00000
     12      11.4339      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5836      1.00000
      2      -9.1808      1.00000
      3      -7.1979      1.00000
      4      -4.2829      1.00000
      5      -1.0443      1.00000
      6       2.9875     -0.03188
      7       5.2306     -0.00000
      8       7.1909     -0.00000
      9       7.3714     -0.00000
     10       9.0637      0.00000
     11      10.0643      0.00000
     12      11.4339      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5429      1.00000
      2      -8.1350      1.00000
      3      -6.1469      1.00000
      4      -3.2190      1.00000
      5      -0.0147      1.00000
      6       3.8236     -0.00000
      7       5.3627     -0.00000
      8       6.2458     -0.00000
      9       6.7395     -0.00000
     10       8.0994     -0.00000
     11       8.2408      0.00000
     12       8.6264      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5429      1.00000
      2      -8.1350      1.00000
      3      -6.1469      1.00000
      4      -3.2190      1.00000
      5      -0.0147      1.00000
      6       3.8236     -0.00000
      7       5.3627     -0.00000
      8       6.2458     -0.00000
      9       6.7395     -0.00000
     10       8.0994     -0.00000
     11       8.2408      0.00000
     12       8.6264      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5429      1.00000
      2      -8.1350      1.00000
      3      -6.1469      1.00000
      4      -3.2190      1.00000
      5      -0.0147      1.00000
      6       3.8236     -0.00000
      7       5.3627     -0.00000
      8       6.2458     -0.00000
      9       6.7395     -0.00000
     10       8.0994     -0.00000
     11       8.2408      0.00000
     12       8.6264      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0835      1.00000
      2      -6.6679      1.00000
      3      -4.6752      1.00000
      4      -1.7554      1.00000
      5       1.2088      1.00000
      6       2.1485      1.00027
      7       3.4588     -0.00000
      8       5.2388     -0.00000
      9       5.4574     -0.00000
     10       7.3893     -0.00000
     11       7.9257     -0.00000
     12       9.2724      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0835      1.00000
      2      -6.6679      1.00000
      3      -4.6752      1.00000
      4      -1.7554      1.00000
      5       1.2088      1.00000
      6       2.1485      1.00027
      7       3.4588     -0.00000
      8       5.2388     -0.00000
      9       5.4574     -0.00000
     10       7.3893     -0.00000
     11       7.9257     -0.00000
     12       9.2724      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0835      1.00000
      2      -6.6679      1.00000
      3      -4.6752      1.00000
      4      -1.7554      1.00000
      5       1.2088      1.00000
      6       2.1485      1.00027
      7       3.4588     -0.00000
      8       5.2388     -0.00000
      9       5.4574     -0.00000
     10       7.3893     -0.00000
     11       7.9257     -0.00000
     12       9.2725      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.2020      1.00000
      2      -4.7791      1.00000
      3      -2.8036      1.00000
      4      -1.2453      1.00000
      5      -0.1821      1.00000
      6       0.7522      1.00000
      7       2.3794      1.02090
      8       3.4021     -0.00000
      9       5.1393     -0.00000
     10       6.9680     -0.00000
     11       7.9073     -0.00000
     12       8.9365      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.2020      1.00000
      2      -4.7791      1.00000
      3      -2.8036      1.00000
      4      -1.2453      1.00000
      5      -0.1820      1.00000
      6       0.7522      1.00000
      7       2.3794      1.02090
      8       3.4021     -0.00000
      9       5.1393     -0.00000
     10       6.9680     -0.00000
     11       7.9073     -0.00000
     12       8.9365      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.2020      1.00000
      2      -4.7791      1.00000
      3      -2.8036      1.00000
      4      -1.2453      1.00000
      5      -0.1821      1.00000
      6       0.7522      1.00000
      7       2.3794      1.02090
      8       3.4021     -0.00000
      9       5.1393     -0.00000
     10       6.9680     -0.00000
     11       7.9073     -0.00000
     12       8.9365      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9171      1.00000
      2      -3.8818      1.00000
      3      -2.5339      1.00000
      4      -2.4742      1.00000
      5      -0.8292      1.00000
      6       0.0355      1.00000
      7       2.4363      1.03305
      8       2.8194      0.09983
      9       5.2802     -0.00000
     10       5.7391     -0.00000
     11       8.5707      0.00000
     12       9.0823      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9171      1.00000
      2      -3.8818      1.00000
      3      -2.5339      1.00000
      4      -2.4742      1.00000
      5      -0.8292      1.00000
      6       0.0355      1.00000
      7       2.4363      1.03305
      8       2.8194      0.09983
      9       5.2802     -0.00000
     10       5.7391     -0.00000
     11       8.5707      0.00000
     12       9.0823      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9171      1.00000
      2      -3.8818      1.00000
      3      -2.5339      1.00000
      4      -2.4742      1.00000
      5      -0.8292      1.00000
      6       0.0355      1.00000
      7       2.4363      1.03305
      8       2.8194      0.09983
      9       5.2802     -0.00000
     10       5.7391     -0.00000
     11       8.5707      0.00000
     12       9.0823      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7917      1.00000
      2      -9.3898      1.00000
      3      -7.4080      1.00000
      4      -4.4964      1.00000
      5      -1.2523      1.00000
      6       2.7965      0.16344
      7       5.0604     -0.00000
      8       7.0438     -0.00000
      9       7.2277     -0.00000
     10      10.6977      0.00000
     11      10.7659      0.00000
     12      11.4177      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.7917      1.00000
      2      -9.3898      1.00000
      3      -7.4080      1.00000
      4      -4.4964      1.00000
      5      -1.2523      1.00000
      6       2.7965      0.16344
      7       5.0604     -0.00000
      8       7.0438     -0.00000
      9       7.2277     -0.00000
     10      10.6977      0.00000
     11      10.7659      0.00000
     12      11.4168      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.7917      1.00000
      2      -9.3898      1.00000
      3      -7.4080      1.00000
      4      -4.4964      1.00000
      5      -1.2523      1.00000
      6       2.7965      0.16344
      7       5.0604     -0.00000
      8       7.0438     -0.00000
      9       7.2277     -0.00000
     10      10.6977      0.00000
     11      10.7659      0.00000
     12      11.4208      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9593      1.00000
      2      -8.5535      1.00000
      3      -6.5674      1.00000
      4      -3.6436      1.00000
      5      -0.4232      1.00000
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      8       7.1240     -0.00000
      9       7.7406     -0.00000
     10       8.1606     -0.00000
     11       8.5352      0.00000
     12       9.5257      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9593      1.00000
      2      -8.5535      1.00000
      3      -6.5674      1.00000
      4      -3.6436      1.00000
      5      -0.4232      1.00000
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      8       7.1240     -0.00000
      9       7.7406     -0.00000
     10       8.1606     -0.00000
     11       8.5352      0.00000
     12       9.5257      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9593      1.00000
      2      -8.5535      1.00000
      3      -6.5674      1.00000
      4      -3.6436      1.00000
      5      -0.4232      1.00000
      6       3.5366     -0.00000
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      8       7.1240     -0.00000
      9       7.7406     -0.00000
     10       8.1606     -0.00000
     11       8.5352      0.00000
     12       9.5257      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9593      1.00000
      2      -8.5535      1.00000
      3      -6.5674      1.00000
      4      -3.6436      1.00000
      5      -0.4232      1.00000
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      8       7.1240     -0.00000
      9       7.7406     -0.00000
     10       8.1606     -0.00000
     11       8.5352      0.00000
     12       9.5257      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9593      1.00000
      2      -8.5535      1.00000
      3      -6.5674      1.00000
      4      -3.6436      1.00000
      5      -0.4232      1.00000
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      8       7.1240     -0.00000
      9       7.7406     -0.00000
     10       8.1606     -0.00000
     11       8.5352      0.00000
     12       9.5257      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9593      1.00000
      2      -8.5535      1.00000
      3      -6.5674      1.00000
      4      -3.6436      1.00000
      5      -0.4232      1.00000
      6       3.5366     -0.00000
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      8       7.1240     -0.00000
      9       7.7406     -0.00000
     10       8.1606     -0.00000
     11       8.5352      0.00000
     12       9.5257      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7094      1.00000
      2      -7.2970      1.00000
      3      -5.3055      1.00000
      4      -2.3749      1.00000
      5       0.7824      1.00000
      6       3.6093     -0.00000
      7       4.7636     -0.00000
      8       5.3639     -0.00000
      9       6.7224     -0.00000
     10       7.0844     -0.00000
     11       8.1752      0.00000
     12       8.9009      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7094      1.00000
      2      -7.2970      1.00000
      3      -5.3055      1.00000
      4      -2.3749      1.00000
      5       0.7824      1.00000
      6       3.6093     -0.00000
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      8       5.3639     -0.00000
      9       6.7224     -0.00000
     10       7.0844     -0.00000
     11       8.1752      0.00000
     12       8.9009      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7094      1.00000
      2      -7.2970      1.00000
      3      -5.3055      1.00000
      4      -2.3749      1.00000
      5       0.7824      1.00000
      6       3.6093     -0.00000
      7       4.7636     -0.00000
      8       5.3639     -0.00000
      9       6.7224     -0.00000
     10       7.0844     -0.00000
     11       8.1752      0.00000
     12       8.9009      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7094      1.00000
      2      -7.2970      1.00000
      3      -5.3055      1.00000
      4      -2.3749      1.00000
      5       0.7824      1.00000
      6       3.6093     -0.00000
      7       4.7636     -0.00000
      8       5.3639     -0.00000
      9       6.7224     -0.00000
     10       7.0844     -0.00000
     11       8.1752      0.00000
     12       8.9009      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7094      1.00000
      2      -7.2970      1.00000
      3      -5.3055      1.00000
      4      -2.3749      1.00000
      5       0.7824      1.00000
      6       3.6093     -0.00000
      7       4.7636     -0.00000
      8       5.3639     -0.00000
      9       6.7224     -0.00000
     10       7.0844     -0.00000
     11       8.1752      0.00000
     12       8.9009      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7094      1.00000
      2      -7.2970      1.00000
      3      -5.3055      1.00000
      4      -2.3749      1.00000
      5       0.7824      1.00000
      6       3.6093     -0.00000
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      8       5.3639     -0.00000
      9       6.7224     -0.00000
     10       7.0844     -0.00000
     11       8.1752      0.00000
     12       8.9009      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0390      1.00000
      2      -5.6182      1.00000
      3      -3.6278      1.00000
      4      -0.7862      1.00000
      5       0.4825      1.00000
      6       1.9269      1.00000
      7       2.7168      0.46548
      8       3.9488     -0.00000
      9       6.0818     -0.00000
     10       6.6703     -0.00000
     11       7.6019     -0.00000
     12       8.3187      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0390      1.00000
      2      -5.6182      1.00000
      3      -3.6278      1.00000
      4      -0.7862      1.00000
      5       0.4825      1.00000
      6       1.9269      1.00000
      7       2.7168      0.46548
      8       3.9488     -0.00000
      9       6.0818     -0.00000
     10       6.6703     -0.00000
     11       7.6019     -0.00000
     12       8.3187      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0390      1.00000
      2      -5.6182      1.00000
      3      -3.6278      1.00000
      4      -0.7862      1.00000
      5       0.4825      1.00000
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      7       2.7168      0.46548
      8       3.9488     -0.00000
      9       6.0818     -0.00000
     10       6.6703     -0.00000
     11       7.6019     -0.00000
     12       8.3187      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0390      1.00000
      2      -5.6182      1.00000
      3      -3.6278      1.00000
      4      -0.7862      1.00000
      5       0.4825      1.00000
      6       1.9269      1.00000
      7       2.7168      0.46548
      8       3.9488     -0.00000
      9       6.0818     -0.00000
     10       6.6703     -0.00000
     11       7.6019     -0.00000
     12       8.3187      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0390      1.00000
      2      -5.6182      1.00000
      3      -3.6278      1.00000
      4      -0.7862      1.00000
      5       0.4825      1.00000
      6       1.9269      1.00000
      7       2.7168      0.46548
      8       3.9488     -0.00000
      9       6.0818     -0.00000
     10       6.6703     -0.00000
     11       7.6019     -0.00000
     12       8.3187      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0390      1.00000
      2      -5.6182      1.00000
      3      -3.6278      1.00000
      4      -0.7862      1.00000
      5       0.4825      1.00000
      6       1.9269      1.00000
      7       2.7168      0.46548
      8       3.9488     -0.00000
      9       6.0818     -0.00000
     10       6.6703     -0.00000
     11       7.6019     -0.00000
     12       8.3187      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9455      1.00000
      2      -3.5250      1.00000
      3      -2.4445      1.00000
      4      -1.6727      1.00000
      5      -0.9232      1.00000
      6       0.9839      1.00000
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      8       3.9662     -0.00000
      9       4.5287     -0.00000
     10       6.7199     -0.00000
     11       7.1522     -0.00000
     12       8.0807     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9455      1.00000
      2      -3.5250      1.00000
      3      -2.4445      1.00000
      4      -1.6727      1.00000
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      6       0.9839      1.00000
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      8       3.9662     -0.00000
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     10       6.7199     -0.00000
     11       7.1522     -0.00000
     12       8.0807     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9455      1.00000
      2      -3.5250      1.00000
      3      -2.4445      1.00000
      4      -1.6727      1.00000
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      6       0.9839      1.00000
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      8       3.9662     -0.00000
      9       4.5287     -0.00000
     10       6.7199     -0.00000
     11       7.1522     -0.00000
     12       8.0807     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9455      1.00000
      2      -3.5250      1.00000
      3      -2.4445      1.00000
      4      -1.6727      1.00000
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      8       3.9662     -0.00000
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     10       6.7199     -0.00000
     11       7.1522     -0.00000
     12       8.0807     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9455      1.00000
      2      -3.5250      1.00000
      3      -2.4445      1.00000
      4      -1.6727      1.00000
      5      -0.9232      1.00000
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      8       3.9662     -0.00000
      9       4.5287     -0.00000
     10       6.7199     -0.00000
     11       7.1522     -0.00000
     12       8.0807     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9455      1.00000
      2      -3.5250      1.00000
      3      -2.4445      1.00000
      4      -1.6727      1.00000
      5      -0.9232      1.00000
      6       0.9839      1.00000
      7       1.7594      1.00000
      8       3.9662     -0.00000
      9       4.5287     -0.00000
     10       6.7199     -0.00000
     11       7.1522     -0.00000
     12       8.0807     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9179      1.00000
      2      -7.5066      1.00000
      3      -5.5158      1.00000
      4      -2.5840      1.00000
      5       0.5949      1.00000
      6       4.2978     -0.00000
      7       5.6919     -0.00000
      8       6.1483     -0.00000
      9       6.8372     -0.00000
     10       7.1812     -0.00000
     11       7.3195     -0.00000
     12       8.7087      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.9179      1.00000
      2      -7.5066      1.00000
      3      -5.5158      1.00000
      4      -2.5840      1.00000
      5       0.5949      1.00000
      6       4.2978     -0.00000
      7       5.6919     -0.00000
      8       6.1483     -0.00000
      9       6.8372     -0.00000
     10       7.1812     -0.00000
     11       7.3195     -0.00000
     12       8.7087      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9179      1.00000
      2      -7.5066      1.00000
      3      -5.5158      1.00000
      4      -2.5840      1.00000
      5       0.5949      1.00000
      6       4.2978     -0.00000
      7       5.6919     -0.00000
      8       6.1483     -0.00000
      9       6.8372     -0.00000
     10       7.1812     -0.00000
     11       7.3195     -0.00000
     12       8.7087      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4572      1.00000
      2      -6.0379      1.00000
      3      -4.0449      1.00000
      4      -1.1342      1.00000
      5       1.7913      1.00000
      6       2.7358      0.38762
      7       4.0291     -0.00000
      8       4.7724     -0.00000
      9       5.6789     -0.00000
     10       5.9843     -0.00000
     11       6.6638     -0.00000
     12       7.7872     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4572      1.00000
      2      -6.0379      1.00000
      3      -4.0449      1.00000
      4      -1.1342      1.00000
      5       1.7913      1.00000
      6       2.7358      0.38762
      7       4.0291     -0.00000
      8       4.7724     -0.00000
      9       5.6789     -0.00000
     10       5.9843     -0.00000
     11       6.6638     -0.00000
     12       7.7872     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4572      1.00000
      2      -6.0379      1.00000
      3      -4.0449      1.00000
      4      -1.1342      1.00000
      5       1.7913      1.00000
      6       2.7358      0.38762
      7       4.0291     -0.00000
      8       4.7724     -0.00000
      9       5.6789     -0.00000
     10       5.9843     -0.00000
     11       6.6638     -0.00000
     12       7.7872     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4572      1.00000
      2      -6.0379      1.00000
      3      -4.0449      1.00000
      4      -1.1342      1.00000
      5       1.7913      1.00000
      6       2.7358      0.38762
      7       4.0291     -0.00000
      8       4.7724     -0.00000
      9       5.6789     -0.00000
     10       5.9843     -0.00000
     11       6.6638     -0.00000
     12       7.7872     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4572      1.00000
      2      -6.0379      1.00000
      3      -4.0449      1.00000
      4      -1.1342      1.00000
      5       1.7913      1.00000
      6       2.7358      0.38762
      7       4.0291     -0.00000
      8       4.7724     -0.00000
      9       5.6789     -0.00000
     10       5.9843     -0.00000
     11       6.6638     -0.00000
     12       7.7872     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4572      1.00000
      2      -6.0379      1.00000
      3      -4.0449      1.00000
      4      -1.1342      1.00000
      5       1.7913      1.00000
      6       2.7358      0.38762
      7       4.0291     -0.00000
      8       4.7724     -0.00000
      9       5.6789     -0.00000
     10       5.9843     -0.00000
     11       6.6638     -0.00000
     12       7.7872     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5741      1.00000
      2      -4.1491      1.00000
      3      -2.1807      1.00000
      4      -0.6298      1.00000
      5       0.4175      1.00000
      6       1.3480      1.00000
      7       2.9266     -0.03205
      8       3.7624     -0.00000
      9       4.4499     -0.00000
     10       5.4406     -0.00000
     11       6.2227     -0.00000
     12       7.6475     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5741      1.00000
      2      -4.1491      1.00000
      3      -2.1807      1.00000
      4      -0.6298      1.00000
      5       0.4175      1.00000
      6       1.3480      1.00000
      7       2.9266     -0.03205
      8       3.7624     -0.00000
      9       4.4499     -0.00000
     10       5.4406     -0.00000
     11       6.2227     -0.00000
     12       7.6475     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5741      1.00000
      2      -4.1491      1.00000
      3      -2.1807      1.00000
      4      -0.6298      1.00000
      5       0.4175      1.00000
      6       1.3480      1.00000
      7       2.9266     -0.03205
      8       3.7624     -0.00000
      9       4.4499     -0.00000
     10       5.4406     -0.00000
     11       6.2227     -0.00000
     12       7.6474     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5741      1.00000
      2      -4.1491      1.00000
      3      -2.1807      1.00000
      4      -0.6298      1.00000
      5       0.4175      1.00000
      6       1.3480      1.00000
      7       2.9266     -0.03205
      8       3.7624     -0.00000
      9       4.4499     -0.00000
     10       5.4406     -0.00000
     11       6.2227     -0.00000
     12       7.6474     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5741      1.00000
      2      -4.1491      1.00000
      3      -2.1807      1.00000
      4      -0.6298      1.00000
      5       0.4175      1.00000
      6       1.3480      1.00000
      7       2.9266     -0.03205
      8       3.7624     -0.00000
      9       4.4499     -0.00000
     10       5.4406     -0.00000
     11       6.2227     -0.00000
     12       7.6474     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5741      1.00000
      2      -4.1491      1.00000
      3      -2.1807      1.00000
      4      -0.6298      1.00000
      5       0.4175      1.00000
      6       1.3480      1.00000
      7       2.9266     -0.03205
      8       3.7624     -0.00000
      9       4.4499     -0.00000
     10       5.4406     -0.00000
     11       6.2227     -0.00000
     12       7.6475     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.2928      1.00000
      2      -3.2519      1.00000
      3      -1.9017      1.00000
      4      -1.8605      1.00000
      5      -0.2302      1.00000
      6       0.6566      1.00000
      7       2.9236     -0.03121
      8       3.1592     -0.00322
      9       4.2937     -0.00000
     10       5.6204     -0.00000
     11       5.9987     -0.00000
     12       6.4788     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2928      1.00000
      2      -3.2519      1.00000
      3      -1.9017      1.00000
      4      -1.8605      1.00000
      5      -0.2302      1.00000
      6       0.6566      1.00000
      7       2.9236     -0.03120
      8       3.1592     -0.00322
      9       4.2937     -0.00000
     10       5.6204     -0.00000
     11       5.9987     -0.00000
     12       6.4788     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.2928      1.00000
      2      -3.2519      1.00000
      3      -1.9017      1.00000
      4      -1.8605      1.00000
      5      -0.2302      1.00000
      6       0.6566      1.00000
      7       2.9236     -0.03121
      8       3.1592     -0.00322
      9       4.2937     -0.00000
     10       5.6204     -0.00000
     11       5.9987     -0.00000
     12       6.4788     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7837      1.00000
      2      -4.3582      1.00000
      3      -2.3788      1.00000
      4       0.3621      1.00000
      5       1.5324      1.00000
      6       1.8247      1.00000
      7       2.9967     -0.03025
      8       3.2870     -0.00017
      9       4.0427     -0.00000
     10       4.7905     -0.00000
     11       5.6245     -0.00000
     12       7.3631     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7837      1.00000
      2      -4.3582      1.00000
      3      -2.3788      1.00000
      4       0.3621      1.00000
      5       1.5324      1.00000
      6       1.8247      1.00000
      7       2.9967     -0.03025
      8       3.2870     -0.00017
      9       4.0427     -0.00000
     10       4.7905     -0.00000
     11       5.6245     -0.00000
     12       7.3631     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7837      1.00000
      2      -4.3582      1.00000
      3      -2.3788      1.00000
      4       0.3621      1.00000
      5       1.5324      1.00000
      6       1.8247      1.00000
      7       2.9967     -0.03025
      8       3.2870     -0.00017
      9       4.0427     -0.00000
     10       4.7905     -0.00000
     11       5.6245     -0.00000
     12       7.3631     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6897      1.00000
      2      -2.2740      1.00000
      3      -1.1998      1.00000
      4      -0.4676      1.00000
      5       0.2962      1.00000
      6       1.1940      1.00000
      7       2.1236      1.00014
      8       2.2914      1.00598
      9       3.5621     -0.00000
     10       4.8100     -0.00000
     11       5.5199     -0.00000
     12       5.7826     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6897      1.00000
      2      -2.2740      1.00000
      3      -1.1998      1.00000
      4      -0.4676      1.00000
      5       0.2962      1.00000
      6       1.1940      1.00000
      7       2.1236      1.00014
      8       2.2914      1.00598
      9       3.5621     -0.00000
     10       4.8100     -0.00000
     11       5.5199     -0.00000
     12       5.7826     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6897      1.00000
      2      -2.2740      1.00000
      3      -1.1998      1.00000
      4      -0.4676      1.00000
      5       0.2962      1.00000
      6       1.1940      1.00000
      7       2.1236      1.00014
      8       2.2914      1.00598
      9       3.5621     -0.00000
     10       4.8100     -0.00000
     11       5.5199     -0.00000
     12       5.7826     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.6897      1.00000
      2      -2.2740      1.00000
      3      -1.1998      1.00000
      4      -0.4676      1.00000
      5       0.2962      1.00000
      6       1.1940      1.00000
      7       2.1236      1.00014
      8       2.2914      1.00598
      9       3.5621     -0.00000
     10       4.8100     -0.00000
     11       5.5199     -0.00000
     12       5.7826     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.6897      1.00000
      2      -2.2740      1.00000
      3      -1.1998      1.00000
      4      -0.4676      1.00000
      5       0.2962      1.00000
      6       1.1940      1.00000
      7       2.1236      1.00014
      8       2.2914      1.00598
      9       3.5621     -0.00000
     10       4.8100     -0.00000
     11       5.5199     -0.00000
     12       5.7826     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.6897      1.00000
      2      -2.2740      1.00000
      3      -1.1998      1.00000
      4      -0.4676      1.00000
      5       0.2962      1.00000
      6       1.1940      1.00000
      7       2.1236      1.00014
      8       2.2914      1.00598
      9       3.5621     -0.00000
     10       4.8100     -0.00000
     11       5.5199     -0.00000
     12       5.7826     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4523      1.00000
      2      -1.3772      1.00000
      3      -1.3769      1.00000
      4      -0.0830      1.00000
      5      -0.0806      1.00000
      6      -0.0367      1.00000
      7       1.6556      1.00000
      8       1.6568      1.00000
      9       3.1401     -0.00467
     10       4.9438     -0.00000
     11       5.3412     -0.00000
     12       5.3414     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.085  13.802  -0.000  -0.002  -0.000  -0.000  -0.007  -0.000
 13.802  23.556  -0.000  -0.004  -0.000  -0.000  -0.011  -0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000  -0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.011  -0.000   5.471  -0.000  -0.000  15.782  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.085  13.802  -0.000  -0.002   0.000  -0.000  -0.007   0.000
 13.802  23.556  -0.000  -0.004   0.000  -0.000  -0.011   0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000  -0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.011  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
116.073 -61.995   0.000  -0.195   0.000  -0.000  -0.006  -0.000
-61.995  33.112  -0.000   0.095  -0.000   0.000   0.005   0.000
  0.000  -0.000   2.111   0.000  -0.000  -0.327  -0.000   0.000
 -0.195   0.095   0.000   1.668   0.000  -0.000  -0.256  -0.000
  0.000  -0.000  -0.000   0.000   2.111   0.000  -0.000  -0.327
 -0.000   0.000  -0.327  -0.000   0.000   0.051   0.000  -0.000
 -0.006   0.005  -0.000  -0.256  -0.000   0.000   0.039   0.000
 -0.000   0.000   0.000  -0.000  -0.327  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0014: real time      0.0014
    FORHF :  cpu time    267.8779: real time    269.7536
    FORNL :  cpu time      0.3724: real time      0.3774
    FORCOR:  cpu time      1.8773: real time      1.8880
    OFIELD:  cpu time      0.0004: real time      0.0005

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.741E-07 0.548E-06 0.157E+03   0.506E-13 0.329E-13 -.156E+03   -.670E-07 -.667E-06 -.111E+01
   -.692E-06 0.150E-05 0.538E+02   -.163E-12 -.904E-13 -.536E+02   0.668E-06 -.128E-05 -.213E+00
   -.118E-06 -.525E-06 -.537E+02   0.164E-12 0.901E-13 0.535E+02   0.991E-07 0.643E-06 0.197E+00
   -.157E-05 0.307E-05 -.157E+03   -.510E-13 -.278E-13 0.156E+03   0.153E-05 -.309E-05 0.111E+01
 -----------------------------------------------------------------------------------------------
   -.618E-06 0.597E-05 0.663E-02   0.721E-15 0.484E-14 0.000E+00   0.223E-05 -.439E-05 -.163E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000001     -0.000001      0.024953
      1.42873      0.82488      2.34024        -0.000001     -0.000000      0.003865
      2.85746      1.64976      4.60688         0.000001      0.000001     -0.008572
      0.00000      0.00000      6.94592         0.000001      0.000000     -0.020247
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000001     -0.010673


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.94565511 eV

  energy  without entropy=      -10.94258280  energy(sigma->0) =      -10.94463100
 
 d Force =-0.3279221E-03[-0.457E-03,-0.199E-03]  d Energy =-0.3278245E-03-0.977E-07
 d Force = 0.3146254E+01[ 0.314E+01, 0.315E+01]  d Ewald  = 0.3146254E+01-0.490E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.8700: real time      1.8811


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.240E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  25.3103
 eigenvalue spectrum of G is 25.3103


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      1.0859: real time      1.1440
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0487: real time      0.0489
    POTLOK:  cpu time      1.8686: real time      1.8803
    EDDIAG:  cpu time    324.4924: real time    327.1667
    CHARGE:  cpu time      0.2023: real time      0.2040
 writing wavefunctions
     LOOP+:  cpu time   5176.3061: real time   5218.7594


--------------------------------------- Iteration     42(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6439: real time      0.6495
    SETDIJ:  cpu time      1.2220: real time      1.2272
    TRIAL :  cpu time    324.9342: real time    327.5884
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2029: real time      0.2047
    --------------------------------------------
      LOOP:  cpu time    327.0133: real time    329.6807

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3139556E-02  (-0.1416879E-02)
 number of electron      12.0000000 magnetization      -0.0000015
 augmentation part       -0.0007905 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       291.44695739
  -Hartree energ DENC   =      -522.40864613
  -exchange      EXHF   =        26.59470358
  -V(xc)+E(xc)   XCENC  =       -66.85827219
  PAW double counting   =     81131.57836859   -81050.81850140
  entropy T*S    EENTRO =        -0.00268072
  eigenvalues    EBANDS =       -35.38383531
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94251039 eV

  energy without entropy =      -10.93982968  energy(sigma->0) =      -10.94161682
  exchange ACFDT corr.  =        -0.00428116  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6442: real time      0.6497
    SETDIJ:  cpu time      1.2225: real time      1.2277
    TRIAL :  cpu time    325.3169: real time    327.9922
    CORREC:  cpu time      0.0030: real time      0.0031
    CHARGE:  cpu time      0.2030: real time      0.2047
    --------------------------------------------
      LOOP:  cpu time    327.3903: real time    330.0781

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1133012E-02  (-0.1106352E-02)
 number of electron      12.0000000 magnetization      -0.0000015
 augmentation part       -0.0007746 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       291.44695739
  -Hartree energ DENC   =      -522.74214287
  -exchange      EXHF   =        26.59747977
  -V(xc)+E(xc)   XCENC  =       -66.85736325
  PAW double counting   =     81140.44944638   -81059.68960774
  entropy T*S    EENTRO =        -0.00265571
  eigenvalues    EBANDS =       -35.05516552
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94364341 eV

  energy without entropy =      -10.94098769  energy(sigma->0) =      -10.94275817
  exchange ACFDT corr.  =        -0.00445992  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6447: real time      0.6503
    SETDIJ:  cpu time      1.2237: real time      1.2289
    TRIAL :  cpu time    325.0999: real time    327.7549
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2035: real time      0.2052
    --------------------------------------------
      LOOP:  cpu time    327.1754: real time    329.8431

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8928003E-03  (-0.7234367E-03)
 number of electron      12.0000000 magnetization      -0.0000015
 augmentation part       -0.0007550 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       291.44695739
  -Hartree energ DENC   =      -522.98164594
  -exchange      EXHF   =        26.59988217
  -V(xc)+E(xc)   XCENC  =       -66.85657447
  PAW double counting   =     81152.99612429   -81072.23629563
  entropy T*S    EENTRO =        -0.00265781
  eigenvalues    EBANDS =       -34.81976145
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94453621 eV

  energy without entropy =      -10.94187840  energy(sigma->0) =      -10.94365027
  exchange ACFDT corr.  =        -0.00427437  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6435: real time      0.6490
    SETDIJ:  cpu time      1.2208: real time      1.2260
    TRIAL :  cpu time    325.3566: real time    328.0413
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2030: real time      0.2047
    --------------------------------------------
      LOOP:  cpu time    327.4275: real time    330.1246

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5776833E-03  (-0.4092091E-03)
 number of electron      12.0000000 magnetization      -0.0000015
 augmentation part       -0.0007355 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       291.44695739
  -Hartree energ DENC   =      -522.99903660
  -exchange      EXHF   =        26.60076925
  -V(xc)+E(xc)   XCENC  =       -66.85629317
  PAW double counting   =     81164.68363326   -81083.92376256
  entropy T*S    EENTRO =        -0.00267045
  eigenvalues    EBANDS =       -34.80415679
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94511389 eV

  energy without entropy =      -10.94244344  energy(sigma->0) =      -10.94422374
  exchange ACFDT corr.  =        -0.00426539  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6439: real time      0.6494
    SETDIJ:  cpu time      1.2204: real time      1.2259
    TRIAL :  cpu time    325.1840: real time    327.8697
    CORREC:  cpu time      0.0029: real time      0.0030
    CHARGE:  cpu time      0.2027: real time      0.2044
    --------------------------------------------
      LOOP:  cpu time    327.2546: real time    329.9531

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3275158E-03  (-0.2335407E-03)
 number of electron      12.0000000 magnetization      -0.0000015
 augmentation part       -0.0007189 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       291.44695739
  -Hartree energ DENC   =      -522.90519228
  -exchange      EXHF   =        26.60062463
  -V(xc)+E(xc)   XCENC  =       -66.85636099
  PAW double counting   =     81175.01677075   -81094.25676744
  entropy T*S    EENTRO =        -0.00267576
  eigenvalues    EBANDS =       -34.89823615
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94544140 eV

  energy without entropy =      -10.94276564  energy(sigma->0) =      -10.94454948
  exchange ACFDT corr.  =        -0.00425642  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6493
    SETDIJ:  cpu time      1.2197: real time      1.2253
    TRIAL :  cpu time    324.4823: real time    327.1459
    CORREC:  cpu time      0.0030: real time      0.0031
    CHARGE:  cpu time      0.2030: real time      0.2051
    --------------------------------------------
      LOOP:  cpu time    326.5522: real time    329.2292

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1853624E-03  (-0.1323458E-03)
 number of electron      12.0000000 magnetization      -0.0000016
 augmentation part       -0.0007067 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       291.44695739
  -Hartree energ DENC   =      -522.83963286
  -exchange      EXHF   =        26.60029011
  -V(xc)+E(xc)   XCENC  =       -66.85649034
  PAW double counting   =     81184.88267204   -81104.12264864
  entropy T*S    EENTRO =        -0.00267045
  eigenvalues    EBANDS =       -34.96353186
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94562677 eV

  energy without entropy =      -10.94295632  energy(sigma->0) =      -10.94473662
  exchange ACFDT corr.  =        -0.00425041  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6437: real time      0.6494
    SETDIJ:  cpu time      1.2195: real time      1.2248
    TRIAL :  cpu time    325.7181: real time    328.4046
    CORREC:  cpu time      0.0030: real time      0.0031
    CHARGE:  cpu time      0.2035: real time      0.2052
    --------------------------------------------
      LOOP:  cpu time    327.7886: real time    330.4878

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1082036E-03  (-0.8155377E-04)
 number of electron      12.0000000 magnetization      -0.0000016
 augmentation part       -0.0006977 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       291.44695739
  -Hartree energ DENC   =      -522.84021550
  -exchange      EXHF   =        26.60014785
  -V(xc)+E(xc)   XCENC  =       -66.85655553
  PAW double counting   =     81193.47406466   -81112.71399879
  entropy T*S    EENTRO =        -0.00266137
  eigenvalues    EBANDS =       -34.96289776
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94573497 eV

  energy without entropy =      -10.94307360  energy(sigma->0) =      -10.94484785
  exchange ACFDT corr.  =        -0.00424718  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6437: real time      0.6493
    SETDIJ:  cpu time      1.2358: real time      1.2411
    TRIAL :  cpu time    325.3072: real time    327.9676
    CORREC:  cpu time      0.0030: real time      0.0031
    CHARGE:  cpu time      0.2030: real time      0.2047
    --------------------------------------------
      LOOP:  cpu time    327.3936: real time    330.0666

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6574193E-04  (-0.4621640E-04)
 number of electron      12.0000000 magnetization      -0.0000016
 augmentation part       -0.0006907 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       291.44695739
  -Hartree energ DENC   =      -522.86529888
  -exchange      EXHF   =        26.60014307
  -V(xc)+E(xc)   XCENC  =       -66.85657180
  PAW double counting   =     81201.33280160   -81120.57271876
  entropy T*S    EENTRO =        -0.00265479
  eigenvalues    EBANDS =       -34.93788511
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94580071 eV

  energy without entropy =      -10.94314593  energy(sigma->0) =      -10.94491578
  exchange ACFDT corr.  =        -0.00424467  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   9)  ---------------------------------------


    POTLOK:  cpu time      0.6440: real time      0.6495
    SETDIJ:  cpu time      1.2319: real time      1.2371
    TRIAL :  cpu time    324.7766: real time    327.4279
    CORREC:  cpu time      0.0030: real time      0.0031
    CHARGE:  cpu time      0.2031: real time      0.2049
    --------------------------------------------
      LOOP:  cpu time    326.8591: real time    329.5230

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3900108E-04  (-0.3111378E-04)
 number of electron      12.0000000 magnetization      -0.0000015
 augmentation part       -0.0006844 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       291.44695739
  -Hartree energ DENC   =      -522.87447125
  -exchange      EXHF   =        26.60014251
  -V(xc)+E(xc)   XCENC  =       -66.85658352
  PAW double counting   =     81208.62493854   -81127.86486585
  entropy T*S    EENTRO =        -0.00265144
  eigenvalues    EBANDS =       -34.92873590
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94583971 eV

  energy without entropy =      -10.94318827  energy(sigma->0) =      -10.94495590
  exchange ACFDT corr.  =        -0.00424148  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(  10)  ---------------------------------------


    POTLOK:  cpu time      0.6446: real time      0.6503
    SETDIJ:  cpu time      1.2349: real time      1.2400
    TRIAL :  cpu time    324.9984: real time    327.6659
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2033: real time      0.2051
    --------------------------------------------
      LOOP:  cpu time    327.0847: real time    329.7647

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2658632E-04  (-0.1929926E-04)
 number of electron      12.0000000 magnetization      -0.0000015
 augmentation part       -0.0006781 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       291.44695739
  -Hartree energ DENC   =      -522.86455075
  -exchange      EXHF   =        26.60011143
  -V(xc)+E(xc)   XCENC  =       -66.85660165
  PAW double counting   =     81215.78974075   -81135.02968386
  entropy T*S    EENTRO =        -0.00264888
  eigenvalues    EBANDS =       -34.93862131
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94586630 eV

  energy without entropy =      -10.94321742  energy(sigma->0) =      -10.94498334
  exchange ACFDT corr.  =        -0.00423764  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(  11)  ---------------------------------------


    POTLOK:  cpu time      0.6444: real time      0.6502
    SETDIJ:  cpu time      1.2350: real time      1.2403
    TRIAL :  cpu time    325.5753: real time    328.2350
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2026: real time      0.2044
    --------------------------------------------
      LOOP:  cpu time    327.6609: real time    330.3336

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1633588E-04  (-0.1151641E-04)
 number of electron      12.0000000 magnetization      -0.0000015
 augmentation part       -0.0006716 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       291.44695739
  -Hartree energ DENC   =      -522.85315155
  -exchange      EXHF   =        26.60009852
  -V(xc)+E(xc)   XCENC  =       -66.85660996
  PAW double counting   =     81223.64366833   -81142.88357052
  entropy T*S    EENTRO =        -0.00264536
  eigenvalues    EBANDS =       -34.95005912
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94588264 eV

  energy without entropy =      -10.94323728  energy(sigma->0) =      -10.94500085
  exchange ACFDT corr.  =        -0.00423393  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(  12)  ---------------------------------------


    POTLOK:  cpu time      0.6443: real time      0.6498
    SETDIJ:  cpu time      1.2329: real time      1.2380
    TRIAL :  cpu time    325.2367: real time    327.9154
    CORREC:  cpu time      0.0030: real time      0.0031
    EDDIAG:  cpu time    325.5996: real time    328.2972
    CHARGE:  cpu time      0.2027: real time      0.2045
    --------------------------------------------
      LOOP:  cpu time    652.9198: real time    658.3086

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9750729E-05  (-0.6815973E-05)
 number of electron      12.0000000 magnetization      -0.0000014
 augmentation part       -0.0006657 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       291.44695739
  -Hartree energ DENC   =      -522.85183711
  -exchange      EXHF   =        26.60019588
  -V(xc)+E(xc)   XCENC  =       -66.85659917
  PAW double counting   =     81232.73602880   -81151.97594816
  entropy T*S    EENTRO =        -0.00264111
  eigenvalues    EBANDS =       -34.95141660
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94589239 eV

  energy without entropy =      -10.94325128  energy(sigma->0) =      -10.94501202
  exchange ACFDT corr.  =        -0.00423086  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.8941


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4443       2 -70.3355       3 -70.3355       4 -70.4454
 
 
 
 E-fermi :   2.7075     XC(G=0):  -4.7661     alpha+bet : -8.1680

 Fermi energy:         2.7074950104

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4295      1.00000
      2     -10.0233      1.00000
      3      -8.0406      1.00000
      4      -5.1282      1.00000
      5      -1.8749      1.00000
      6       2.2157      1.00136
      7       4.5411     -0.00000
      8       6.5374     -0.00000
      9       6.7436     -0.00000
     10      10.8379      0.00000
     11      10.9046      0.00000
     12      15.4595      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2216      1.00000
      2      -9.8145      1.00000
      3      -7.8306      1.00000
      4      -4.9140      1.00000
      5      -1.6657      1.00000
      6       2.4191      1.02997
      7       4.7180     -0.00000
      8       6.7098     -0.00000
      9       6.9120     -0.00000
     10      10.9776      0.00000
     11      11.0230      0.00000
     12      12.5633      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2216      1.00000
      2      -9.8145      1.00000
      3      -7.8306      1.00000
      4      -4.9140      1.00000
      5      -1.6657      1.00000
      6       2.4191      1.02997
      7       4.7180     -0.00000
      8       6.7098     -0.00000
      9       6.9120     -0.00000
     10      10.9776      0.00000
     11      11.0230      0.00000
     12      12.5633      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2216      1.00000
      2      -9.8145      1.00000
      3      -7.8306      1.00000
      4      -4.9140      1.00000
      5      -1.6657      1.00000
      6       2.4191      1.02997
      7       4.7180     -0.00000
      8       6.7098     -0.00000
      9       6.9120     -0.00000
     10      10.9776      0.00000
     11      11.0230      0.00000
     12      12.5633      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5977      1.00000
      2      -9.1878      1.00000
      3      -7.2007      1.00000
      4      -4.2729      1.00000
      5      -1.0405      1.00000
      6       3.0043     -0.02852
      7       5.2370     -0.00000
      8       7.1930     -0.00000
      9       7.3788     -0.00000
     10       9.0512      0.00000
     11      10.0581      0.00000
     12      11.4378      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5977      1.00000
      2      -9.1878      1.00000
      3      -7.2007      1.00000
      4      -4.2729      1.00000
      5      -1.0405      1.00000
      6       3.0043     -0.02852
      7       5.2370     -0.00000
      8       7.1930     -0.00000
      9       7.3788     -0.00000
     10       9.0512      0.00000
     11      10.0581      0.00000
     12      11.4378      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5977      1.00000
      2      -9.1878      1.00000
      3      -7.2007      1.00000
      4      -4.2729      1.00000
      5      -1.0405      1.00000
      6       3.0043     -0.02852
      7       5.2370     -0.00000
      8       7.1930     -0.00000
      9       7.3788     -0.00000
     10       9.0512      0.00000
     11      10.0581      0.00000
     12      11.4378      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5572      1.00000
      2      -8.1421      1.00000
      3      -6.1498      1.00000
      4      -3.2092      1.00000
      5      -0.0113      1.00000
      6       3.8351     -0.00000
      7       5.3537     -0.00000
      8       6.2485     -0.00000
      9       6.7336     -0.00000
     10       8.1019     -0.00000
     11       8.2426      0.00000
     12       8.6294      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5572      1.00000
      2      -8.1421      1.00000
      3      -6.1498      1.00000
      4      -3.2092      1.00000
      5      -0.0113      1.00000
      6       3.8351     -0.00000
      7       5.3537     -0.00000
      8       6.2485     -0.00000
      9       6.7336     -0.00000
     10       8.1019     -0.00000
     11       8.2426      0.00000
     12       8.6294      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5572      1.00000
      2      -8.1421      1.00000
      3      -6.1498      1.00000
      4      -3.2092      1.00000
      5      -0.0113      1.00000
      6       3.8351     -0.00000
      7       5.3537     -0.00000
      8       6.2485     -0.00000
      9       6.7336     -0.00000
     10       8.1019     -0.00000
     11       8.2426      0.00000
     12       8.6294      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0981      1.00000
      2      -6.6752      1.00000
      3      -4.6784      1.00000
      4      -1.7462      1.00000
      5       1.2072      1.00000
      6       2.1370      1.00021
      7       3.4519     -0.00000
      8       5.2385     -0.00000
      9       5.4685     -0.00000
     10       7.3951     -0.00000
     11       7.9342     -0.00000
     12       9.2744      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0981      1.00000
      2      -6.6752      1.00000
      3      -4.6784      1.00000
      4      -1.7462      1.00000
      5       1.2072      1.00000
      6       2.1370      1.00021
      7       3.4519     -0.00000
      8       5.2385     -0.00000
      9       5.4685     -0.00000
     10       7.3951     -0.00000
     11       7.9342     -0.00000
     12       9.2747      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0981      1.00000
      2      -6.6752      1.00000
      3      -4.6784      1.00000
      4      -1.7462      1.00000
      5       1.2072      1.00000
      6       2.1370      1.00021
      7       3.4519     -0.00000
      8       5.2385     -0.00000
      9       5.4685     -0.00000
     10       7.3951     -0.00000
     11       7.9342     -0.00000
     12       9.2743      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.2170      1.00000
      2      -4.7867      1.00000
      3      -2.8073      1.00000
      4      -1.2605      1.00000
      5      -0.1821      1.00000
      6       0.7526      1.00000
      7       2.3766      1.02063
      8       3.4052     -0.00000
      9       5.1482     -0.00000
     10       6.9817     -0.00000
     11       7.9107     -0.00000
     12       8.9406      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.2170      1.00000
      2      -4.7867      1.00000
      3      -2.8073      1.00000
      4      -1.2605      1.00000
      5      -0.1821      1.00000
      6       0.7526      1.00000
      7       2.3766      1.02063
      8       3.4052     -0.00000
      9       5.1482     -0.00000
     10       6.9817     -0.00000
     11       7.9107     -0.00000
     12       8.9406      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.2170      1.00000
      2      -4.7867      1.00000
      3      -2.8073      1.00000
      4      -1.2605      1.00000
      5      -0.1821      1.00000
      6       0.7526      1.00000
      7       2.3766      1.02063
      8       3.4052     -0.00000
      9       5.1482     -0.00000
     10       6.9817     -0.00000
     11       7.9107     -0.00000
     12       8.9406      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9327      1.00000
      2      -3.8977      1.00000
      3      -2.5419      1.00000
      4      -2.4821      1.00000
      5      -0.8332      1.00000
      6       0.0327      1.00000
      7       2.4442      1.03433
      8       2.8303      0.07458
      9       5.2817     -0.00000
     10       5.7443     -0.00000
     11       8.5848      0.00000
     12       9.0872      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9327      1.00000
      2      -3.8977      1.00000
      3      -2.5419      1.00000
      4      -2.4821      1.00000
      5      -0.8332      1.00000
      6       0.0327      1.00000
      7       2.4442      1.03433
      8       2.8303      0.07458
      9       5.2817     -0.00000
     10       5.7443     -0.00000
     11       8.5848      0.00000
     12       9.0872      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9327      1.00000
      2      -3.8977      1.00000
      3      -2.5419      1.00000
      4      -2.4821      1.00000
      5      -0.8332      1.00000
      6       0.0327      1.00000
      7       2.4442      1.03433
      8       2.8303      0.07458
      9       5.2817     -0.00000
     10       5.7443     -0.00000
     11       8.5848      0.00000
     12       9.0872      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.8056      1.00000
      2      -9.3967      1.00000
      3      -7.4107      1.00000
      4      -4.4864      1.00000
      5      -1.2485      1.00000
      6       2.8137      0.11539
      7       5.0670     -0.00000
      8       7.0464     -0.00000
      9       7.2359     -0.00000
     10      10.6876      0.00000
     11      10.7527      0.00000
     12      11.4178      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.8056      1.00000
      2      -9.3967      1.00000
      3      -7.4107      1.00000
      4      -4.4864      1.00000
      5      -1.2485      1.00000
      6       2.8137      0.11539
      7       5.0670     -0.00000
      8       7.0464     -0.00000
      9       7.2359     -0.00000
     10      10.6876      0.00000
     11      10.7527      0.00000
     12      11.4204      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.8056      1.00000
      2      -9.3967      1.00000
      3      -7.4107      1.00000
      4      -4.4864      1.00000
      5      -1.2485      1.00000
      6       2.8137      0.11539
      7       5.0670     -0.00000
      8       7.0464     -0.00000
      9       7.2359     -0.00000
     10      10.6876      0.00000
     11      10.7527      0.00000
     12      11.4164      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9735      1.00000
      2      -8.5606      1.00000
      3      -6.5703      1.00000
      4      -3.6338      1.00000
      5      -0.4197      1.00000
      6       3.5516     -0.00000
      7       5.7185     -0.00000
      8       7.1138     -0.00000
      9       7.7434     -0.00000
     10       8.1639      0.00000
     11       8.5278      0.00000
     12       9.5135      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9735      1.00000
      2      -8.5606      1.00000
      3      -6.5703      1.00000
      4      -3.6338      1.00000
      5      -0.4197      1.00000
      6       3.5516     -0.00000
      7       5.7185     -0.00000
      8       7.1138     -0.00000
      9       7.7434     -0.00000
     10       8.1639      0.00000
     11       8.5278      0.00000
     12       9.5135      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9735      1.00000
      2      -8.5606      1.00000
      3      -6.5703      1.00000
      4      -3.6338      1.00000
      5      -0.4197      1.00000
      6       3.5516     -0.00000
      7       5.7185     -0.00000
      8       7.1138     -0.00000
      9       7.7434     -0.00000
     10       8.1639      0.00000
     11       8.5278      0.00000
     12       9.5135      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9735      1.00000
      2      -8.5606      1.00000
      3      -6.5703      1.00000
      4      -3.6338      1.00000
      5      -0.4197      1.00000
      6       3.5516     -0.00000
      7       5.7185     -0.00000
      8       7.1138     -0.00000
      9       7.7434     -0.00000
     10       8.1639      0.00000
     11       8.5278      0.00000
     12       9.5135      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9735      1.00000
      2      -8.5606      1.00000
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      9       7.7434     -0.00000
     10       8.1639      0.00000
     11       8.5278      0.00000
     12       9.5135      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9735      1.00000
      2      -8.5606      1.00000
      3      -6.5703      1.00000
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     10       8.1639      0.00000
     11       8.5278      0.00000
     12       9.5135      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7238      1.00000
      2      -7.3042      1.00000
      3      -5.3086      1.00000
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      9       6.7244     -0.00000
     10       7.0836     -0.00000
     11       8.1644     -0.00000
     12       8.9035      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7238      1.00000
      2      -7.3042      1.00000
      3      -5.3086      1.00000
      4      -2.3654      1.00000
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      9       6.7244     -0.00000
     10       7.0836     -0.00000
     11       8.1644     -0.00000
     12       8.9035      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7238      1.00000
      2      -7.3042      1.00000
      3      -5.3086      1.00000
      4      -2.3654      1.00000
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     10       7.0836     -0.00000
     11       8.1644     -0.00000
     12       8.9035      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7238      1.00000
      2      -7.3042      1.00000
      3      -5.3086      1.00000
      4      -2.3654      1.00000
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     10       7.0836     -0.00000
     11       8.1644     -0.00000
     12       8.9035      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7238      1.00000
      2      -7.3042      1.00000
      3      -5.3086      1.00000
      4      -2.3654      1.00000
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     10       7.0836     -0.00000
     11       8.1644     -0.00000
     12       8.9035      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7238      1.00000
      2      -7.3042      1.00000
      3      -5.3086      1.00000
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     10       7.0836     -0.00000
     11       8.1644     -0.00000
     12       8.9035      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0538      1.00000
      2      -5.6256      1.00000
      3      -3.6312      1.00000
      4      -0.7790      1.00000
      5       0.4684      1.00000
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      9       6.0906     -0.00000
     10       6.6798     -0.00000
     11       7.5938     -0.00000
     12       8.3224      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0538      1.00000
      2      -5.6256      1.00000
      3      -3.6312      1.00000
      4      -0.7790      1.00000
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      9       6.0906     -0.00000
     10       6.6798     -0.00000
     11       7.5938     -0.00000
     12       8.3224      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0538      1.00000
      2      -5.6256      1.00000
      3      -3.6312      1.00000
      4      -0.7790      1.00000
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      9       6.0906     -0.00000
     10       6.6798     -0.00000
     11       7.5938     -0.00000
     12       8.3224      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0538      1.00000
      2      -5.6256      1.00000
      3      -3.6312      1.00000
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      9       6.0906     -0.00000
     10       6.6798     -0.00000
     11       7.5938     -0.00000
     12       8.3224      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0538      1.00000
      2      -5.6256      1.00000
      3      -3.6312      1.00000
      4      -0.7790      1.00000
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     10       6.6798     -0.00000
     11       7.5938     -0.00000
     12       8.3224      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0538      1.00000
      2      -5.6256      1.00000
      3      -3.6312      1.00000
      4      -0.7790      1.00000
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      9       6.0906     -0.00000
     10       6.6798     -0.00000
     11       7.5938     -0.00000
     12       8.3224      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9609      1.00000
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     10       6.7196     -0.00000
     11       7.1454     -0.00000
     12       8.0862     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9609      1.00000
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     10       6.7196     -0.00000
     11       7.1454     -0.00000
     12       8.0862     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9609      1.00000
      2      -3.5327      1.00000
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     10       6.7196     -0.00000
     11       7.1454     -0.00000
     12       8.0862     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9609      1.00000
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      3      -2.4604      1.00000
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     10       6.7196     -0.00000
     11       7.1454     -0.00000
     12       8.0862     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9609      1.00000
      2      -3.5327      1.00000
      3      -2.4604      1.00000
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     10       6.7196     -0.00000
     11       7.1454     -0.00000
     12       8.0862     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9609      1.00000
      2      -3.5327      1.00000
      3      -2.4604      1.00000
      4      -1.6779      1.00000
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     10       6.7196     -0.00000
     11       7.1454     -0.00000
     12       8.0862     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9323      1.00000
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      3      -5.5188      1.00000
      4      -2.5745      1.00000
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     10       7.1740     -0.00000
     11       7.3141     -0.00000
     12       8.7079      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.9323      1.00000
      2      -7.5138      1.00000
      3      -5.5188      1.00000
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      9       6.8392     -0.00000
     10       7.1740     -0.00000
     11       7.3141     -0.00000
     12       8.7079      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9323      1.00000
      2      -7.5138      1.00000
      3      -5.5188      1.00000
      4      -2.5745      1.00000
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     10       7.1740     -0.00000
     11       7.3141     -0.00000
     12       8.7079      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4719      1.00000
      2      -6.0454      1.00000
      3      -4.0482      1.00000
      4      -1.1252      1.00000
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      9       5.6736     -0.00000
     10       5.9884     -0.00000
     11       6.6666     -0.00000
     12       7.7903     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4719      1.00000
      2      -6.0454      1.00000
      3      -4.0482      1.00000
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      9       5.6736     -0.00000
     10       5.9884     -0.00000
     11       6.6666     -0.00000
     12       7.7903     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4719      1.00000
      2      -6.0454      1.00000
      3      -4.0482      1.00000
      4      -1.1252      1.00000
      5       1.7896      1.00000
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      7       4.0220     -0.00000
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      9       5.6736     -0.00000
     10       5.9884     -0.00000
     11       6.6666     -0.00000
     12       7.7903     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4719      1.00000
      2      -6.0454      1.00000
      3      -4.0482      1.00000
      4      -1.1252      1.00000
      5       1.7896      1.00000
      6       2.7239      0.42726
      7       4.0220     -0.00000
      8       4.7600     -0.00000
      9       5.6736     -0.00000
     10       5.9884     -0.00000
     11       6.6666     -0.00000
     12       7.7903     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4719      1.00000
      2      -6.0454      1.00000
      3      -4.0482      1.00000
      4      -1.1252      1.00000
      5       1.7896      1.00000
      6       2.7239      0.42726
      7       4.0220     -0.00000
      8       4.7600     -0.00000
      9       5.6736     -0.00000
     10       5.9884     -0.00000
     11       6.6666     -0.00000
     12       7.7903     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4719      1.00000
      2      -6.0454      1.00000
      3      -4.0482      1.00000
      4      -1.1252      1.00000
      5       1.7896      1.00000
      6       2.7239      0.42726
      7       4.0220     -0.00000
      8       4.7600     -0.00000
      9       5.6736     -0.00000
     10       5.9884     -0.00000
     11       6.6666     -0.00000
     12       7.7903     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5892      1.00000
      2      -4.1568      1.00000
      3      -2.1846      1.00000
      4      -0.6450      1.00000
      5       0.4173      1.00000
      6       1.3477      1.00000
      7       2.9233     -0.03158
      8       3.7590     -0.00000
      9       4.4422     -0.00000
     10       5.4401     -0.00000
     11       6.2243     -0.00000
     12       7.6495     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5892      1.00000
      2      -4.1568      1.00000
      3      -2.1846      1.00000
      4      -0.6450      1.00000
      5       0.4173      1.00000
      6       1.3477      1.00000
      7       2.9233     -0.03158
      8       3.7590     -0.00000
      9       4.4422     -0.00000
     10       5.4401     -0.00000
     11       6.2243     -0.00000
     12       7.6496     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5892      1.00000
      2      -4.1568      1.00000
      3      -2.1846      1.00000
      4      -0.6450      1.00000
      5       0.4173      1.00000
      6       1.3477      1.00000
      7       2.9233     -0.03158
      8       3.7590     -0.00000
      9       4.4422     -0.00000
     10       5.4401     -0.00000
     11       6.2243     -0.00000
     12       7.6497     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5892      1.00000
      2      -4.1568      1.00000
      3      -2.1846      1.00000
      4      -0.6450      1.00000
      5       0.4173      1.00000
      6       1.3477      1.00000
      7       2.9233     -0.03158
      8       3.7590     -0.00000
      9       4.4422     -0.00000
     10       5.4401     -0.00000
     11       6.2243     -0.00000
     12       7.6497     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5892      1.00000
      2      -4.1568      1.00000
      3      -2.1846      1.00000
      4      -0.6450      1.00000
      5       0.4173      1.00000
      6       1.3477      1.00000
      7       2.9233     -0.03158
      8       3.7590     -0.00000
      9       4.4422     -0.00000
     10       5.4401     -0.00000
     11       6.2243     -0.00000
     12       7.6496     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5892      1.00000
      2      -4.1568      1.00000
      3      -2.1846      1.00000
      4      -0.6450      1.00000
      5       0.4173      1.00000
      6       1.3477      1.00000
      7       2.9233     -0.03158
      8       3.7590     -0.00000
      9       4.4422     -0.00000
     10       5.4401     -0.00000
     11       6.2243     -0.00000
     12       7.6497     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.3084      1.00000
      2      -3.2679      1.00000
      3      -1.9098      1.00000
      4      -1.8685      1.00000
      5      -0.2344      1.00000
      6       0.6538      1.00000
      7       2.9301     -0.03325
      8       3.1622     -0.00300
      9       4.2869     -0.00000
     10       5.6156     -0.00000
     11       5.9995     -0.00000
     12       6.4829     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.3084      1.00000
      2      -3.2679      1.00000
      3      -1.9098      1.00000
      4      -1.8685      1.00000
      5      -0.2344      1.00000
      6       0.6538      1.00000
      7       2.9301     -0.03325
      8       3.1622     -0.00300
      9       4.2869     -0.00000
     10       5.6156     -0.00000
     11       5.9995     -0.00000
     12       6.4829     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.3084      1.00000
      2      -3.2679      1.00000
      3      -1.9098      1.00000
      4      -1.8685      1.00000
      5      -0.2344      1.00000
      6       0.6538      1.00000
      7       2.9301     -0.03325
      8       3.1622     -0.00300
      9       4.2869     -0.00000
     10       5.6156     -0.00000
     11       5.9995     -0.00000
     12       6.4829     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7988      1.00000
      2      -4.3658      1.00000
      3      -2.3826      1.00000
      4       0.3676      1.00000
      5       1.5179      1.00000
      6       1.8103      1.00000
      7       2.9893     -0.03138
      8       3.2801     -0.00020
      9       4.0444     -0.00000
     10       4.7869     -0.00000
     11       5.6222     -0.00000
     12       7.3752     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7988      1.00000
      2      -4.3658      1.00000
      3      -2.3826      1.00000
      4       0.3676      1.00000
      5       1.5179      1.00000
      6       1.8103      1.00000
      7       2.9893     -0.03138
      8       3.2801     -0.00020
      9       4.0444     -0.00000
     10       4.7869     -0.00000
     11       5.6222     -0.00000
     12       7.3752     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7988      1.00000
      2      -4.3658      1.00000
      3      -2.3826      1.00000
      4       0.3676      1.00000
      5       1.5179      1.00000
      6       1.8103      1.00000
      7       2.9893     -0.03138
      8       3.2801     -0.00020
      9       4.0444     -0.00000
     10       4.7869     -0.00000
     11       5.6222     -0.00000
     12       7.3752     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7052      1.00000
      2      -2.2820      1.00000
      3      -1.2157      1.00000
      4      -0.4733      1.00000
      5       0.2899      1.00000
      6       1.1790      1.00000
      7       2.1209      1.00014
      8       2.2879      1.00577
      9       3.5653     -0.00000
     10       4.8089     -0.00000
     11       5.5274     -0.00000
     12       5.7856     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.7052      1.00000
      2      -2.2820      1.00000
      3      -1.2157      1.00000
      4      -0.4733      1.00000
      5       0.2899      1.00000
      6       1.1790      1.00000
      7       2.1209      1.00014
      8       2.2879      1.00577
      9       3.5653     -0.00000
     10       4.8089     -0.00000
     11       5.5274     -0.00000
     12       5.7856     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7052      1.00000
      2      -2.2820      1.00000
      3      -1.2157      1.00000
      4      -0.4733      1.00000
      5       0.2899      1.00000
      6       1.1790      1.00000
      7       2.1209      1.00014
      8       2.2879      1.00577
      9       3.5653     -0.00000
     10       4.8089     -0.00000
     11       5.5274     -0.00000
     12       5.7856     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7052      1.00000
      2      -2.2820      1.00000
      3      -1.2157      1.00000
      4      -0.4733      1.00000
      5       0.2899      1.00000
      6       1.1790      1.00000
      7       2.1209      1.00014
      8       2.2879      1.00577
      9       3.5653     -0.00000
     10       4.8089     -0.00000
     11       5.5274     -0.00000
     12       5.7856     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.7052      1.00000
      2      -2.2820      1.00000
      3      -1.2157      1.00000
      4      -0.4733      1.00000
      5       0.2899      1.00000
      6       1.1790      1.00000
      7       2.1209      1.00014
      8       2.2879      1.00577
      9       3.5653     -0.00000
     10       4.8089     -0.00000
     11       5.5274     -0.00000
     12       5.7856     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7052      1.00000
      2      -2.2820      1.00000
      3      -1.2157      1.00000
      4      -0.4733      1.00000
      5       0.2899      1.00000
      6       1.1790      1.00000
      7       2.1209      1.00014
      8       2.2879      1.00577
      9       3.5653     -0.00000
     10       4.8089     -0.00000
     11       5.5274     -0.00000
     12       5.7856     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4676      1.00000
      2      -1.3932      1.00000
      3      -1.3932      1.00000
      4      -0.0909      1.00000
      5      -0.0897      1.00000
      6      -0.0446      1.00000
      7       1.6523      1.00000
      8       1.6526      1.00000
      9       3.1383     -0.00469
     10       4.9505     -0.00000
     11       5.3517     -0.00000
     12       5.3525     -0.00000
 Fermi energy:         2.7074950104

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4295      1.00000
      2     -10.0233      1.00000
      3      -8.0406      1.00000
      4      -5.1282      1.00000
      5      -1.8749      1.00000
      6       2.2157      1.00136
      7       4.5411     -0.00000
      8       6.5374     -0.00000
      9       6.7436     -0.00000
     10      10.8379      0.00000
     11      10.9046      0.00000
     12      15.4580      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2216      1.00000
      2      -9.8145      1.00000
      3      -7.8306      1.00000
      4      -4.9140      1.00000
      5      -1.6657      1.00000
      6       2.4191      1.02997
      7       4.7180     -0.00000
      8       6.7098     -0.00000
      9       6.9120     -0.00000
     10      10.9776      0.00000
     11      11.0230      0.00000
     12      12.5633      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2216      1.00000
      2      -9.8145      1.00000
      3      -7.8306      1.00000
      4      -4.9140      1.00000
      5      -1.6657      1.00000
      6       2.4191      1.02997
      7       4.7180     -0.00000
      8       6.7098     -0.00000
      9       6.9120     -0.00000
     10      10.9776      0.00000
     11      11.0230      0.00000
     12      12.5633      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2216      1.00000
      2      -9.8145      1.00000
      3      -7.8306      1.00000
      4      -4.9140      1.00000
      5      -1.6657      1.00000
      6       2.4191      1.02997
      7       4.7180     -0.00000
      8       6.7098     -0.00000
      9       6.9120     -0.00000
     10      10.9776      0.00000
     11      11.0230      0.00000
     12      12.5633      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.5977      1.00000
      2      -9.1878      1.00000
      3      -7.2007      1.00000
      4      -4.2729      1.00000
      5      -1.0405      1.00000
      6       3.0043     -0.02852
      7       5.2370     -0.00000
      8       7.1930     -0.00000
      9       7.3787     -0.00000
     10       9.0512      0.00000
     11      10.0581      0.00000
     12      11.4378      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5977      1.00000
      2      -9.1878      1.00000
      3      -7.2007      1.00000
      4      -4.2729      1.00000
      5      -1.0405      1.00000
      6       3.0043     -0.02852
      7       5.2370     -0.00000
      8       7.1930     -0.00000
      9       7.3787     -0.00000
     10       9.0512      0.00000
     11      10.0581      0.00000
     12      11.4378      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.5977      1.00000
      2      -9.1878      1.00000
      3      -7.2007      1.00000
      4      -4.2729      1.00000
      5      -1.0405      1.00000
      6       3.0043     -0.02852
      7       5.2370     -0.00000
      8       7.1930     -0.00000
      9       7.3787     -0.00000
     10       9.0512      0.00000
     11      10.0581      0.00000
     12      11.4378      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5572      1.00000
      2      -8.1421      1.00000
      3      -6.1498      1.00000
      4      -3.2092      1.00000
      5      -0.0113      1.00000
      6       3.8351     -0.00000
      7       5.3537     -0.00000
      8       6.2485     -0.00000
      9       6.7336     -0.00000
     10       8.1019     -0.00000
     11       8.2426      0.00000
     12       8.6294      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5572      1.00000
      2      -8.1421      1.00000
      3      -6.1498      1.00000
      4      -3.2092      1.00000
      5      -0.0113      1.00000
      6       3.8351     -0.00000
      7       5.3537     -0.00000
      8       6.2485     -0.00000
      9       6.7336     -0.00000
     10       8.1019     -0.00000
     11       8.2426      0.00000
     12       8.6294      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5572      1.00000
      2      -8.1421      1.00000
      3      -6.1498      1.00000
      4      -3.2092      1.00000
      5      -0.0113      1.00000
      6       3.8351     -0.00000
      7       5.3537     -0.00000
      8       6.2485     -0.00000
      9       6.7336     -0.00000
     10       8.1019     -0.00000
     11       8.2426      0.00000
     12       8.6294      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.0981      1.00000
      2      -6.6752      1.00000
      3      -4.6784      1.00000
      4      -1.7462      1.00000
      5       1.2072      1.00000
      6       2.1370      1.00021
      7       3.4519     -0.00000
      8       5.2385     -0.00000
      9       5.4685     -0.00000
     10       7.3951     -0.00000
     11       7.9342     -0.00000
     12       9.2743      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0981      1.00000
      2      -6.6752      1.00000
      3      -4.6784      1.00000
      4      -1.7462      1.00000
      5       1.2072      1.00000
      6       2.1370      1.00021
      7       3.4519     -0.00000
      8       5.2385     -0.00000
      9       5.4685     -0.00000
     10       7.3951     -0.00000
     11       7.9342     -0.00000
     12       9.2744      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.0981      1.00000
      2      -6.6752      1.00000
      3      -4.6784      1.00000
      4      -1.7462      1.00000
      5       1.2072      1.00000
      6       2.1370      1.00021
      7       3.4519     -0.00000
      8       5.2385     -0.00000
      9       5.4685     -0.00000
     10       7.3951     -0.00000
     11       7.9342     -0.00000
     12       9.2744      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.2170      1.00000
      2      -4.7867      1.00000
      3      -2.8073      1.00000
      4      -1.2605      1.00000
      5      -0.1821      1.00000
      6       0.7526      1.00000
      7       2.3766      1.02063
      8       3.4052     -0.00000
      9       5.1482     -0.00000
     10       6.9817     -0.00000
     11       7.9107     -0.00000
     12       8.9406      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.2170      1.00000
      2      -4.7867      1.00000
      3      -2.8073      1.00000
      4      -1.2605      1.00000
      5      -0.1821      1.00000
      6       0.7526      1.00000
      7       2.3766      1.02063
      8       3.4052     -0.00000
      9       5.1482     -0.00000
     10       6.9817     -0.00000
     11       7.9107     -0.00000
     12       8.9406      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.2170      1.00000
      2      -4.7867      1.00000
      3      -2.8073      1.00000
      4      -1.2605      1.00000
      5      -0.1821      1.00000
      6       0.7526      1.00000
      7       2.3766      1.02063
      8       3.4052     -0.00000
      9       5.1482     -0.00000
     10       6.9817     -0.00000
     11       7.9107     -0.00000
     12       8.9406      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9327      1.00000
      2      -3.8977      1.00000
      3      -2.5419      1.00000
      4      -2.4821      1.00000
      5      -0.8332      1.00000
      6       0.0327      1.00000
      7       2.4442      1.03433
      8       2.8303      0.07458
      9       5.2817     -0.00000
     10       5.7443     -0.00000
     11       8.5848      0.00000
     12       9.0872      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9327      1.00000
      2      -3.8977      1.00000
      3      -2.5419      1.00000
      4      -2.4821      1.00000
      5      -0.8332      1.00000
      6       0.0327      1.00000
      7       2.4442      1.03433
      8       2.8303      0.07458
      9       5.2817     -0.00000
     10       5.7443     -0.00000
     11       8.5848      0.00000
     12       9.0872      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9327      1.00000
      2      -3.8977      1.00000
      3      -2.5419      1.00000
      4      -2.4821      1.00000
      5      -0.8332      1.00000
      6       0.0327      1.00000
      7       2.4442      1.03433
      8       2.8303      0.07458
      9       5.2817     -0.00000
     10       5.7443     -0.00000
     11       8.5848      0.00000
     12       9.0872      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.8056      1.00000
      2      -9.3967      1.00000
      3      -7.4107      1.00000
      4      -4.4864      1.00000
      5      -1.2485      1.00000
      6       2.8137      0.11539
      7       5.0670     -0.00000
      8       7.0464     -0.00000
      9       7.2359     -0.00000
     10      10.6876      0.00000
     11      10.7527      0.00000
     12      11.4196      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.8056      1.00000
      2      -9.3967      1.00000
      3      -7.4107      1.00000
      4      -4.4864      1.00000
      5      -1.2485      1.00000
      6       2.8137      0.11539
      7       5.0670     -0.00000
      8       7.0464     -0.00000
      9       7.2359     -0.00000
     10      10.6876      0.00000
     11      10.7527      0.00000
     12      11.4184      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.8056      1.00000
      2      -9.3967      1.00000
      3      -7.4107      1.00000
      4      -4.4864      1.00000
      5      -1.2485      1.00000
      6       2.8137      0.11539
      7       5.0670     -0.00000
      8       7.0464     -0.00000
      9       7.2359     -0.00000
     10      10.6876      0.00000
     11      10.7527      0.00000
     12      11.4224      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9735      1.00000
      2      -8.5606      1.00000
      3      -6.5703      1.00000
      4      -3.6338      1.00000
      5      -0.4197      1.00000
      6       3.5516     -0.00000
      7       5.7185     -0.00000
      8       7.1138     -0.00000
      9       7.7434     -0.00000
     10       8.1639      0.00000
     11       8.5278      0.00000
     12       9.5135      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9735      1.00000
      2      -8.5606      1.00000
      3      -6.5703      1.00000
      4      -3.6338      1.00000
      5      -0.4197      1.00000
      6       3.5516     -0.00000
      7       5.7185     -0.00000
      8       7.1138     -0.00000
      9       7.7434     -0.00000
     10       8.1639      0.00000
     11       8.5278      0.00000
     12       9.5135      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9735      1.00000
      2      -8.5606      1.00000
      3      -6.5703      1.00000
      4      -3.6338      1.00000
      5      -0.4197      1.00000
      6       3.5516     -0.00000
      7       5.7185     -0.00000
      8       7.1138     -0.00000
      9       7.7434     -0.00000
     10       8.1639      0.00000
     11       8.5278      0.00000
     12       9.5135      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9735      1.00000
      2      -8.5606      1.00000
      3      -6.5703      1.00000
      4      -3.6338      1.00000
      5      -0.4197      1.00000
      6       3.5516     -0.00000
      7       5.7185     -0.00000
      8       7.1138     -0.00000
      9       7.7434     -0.00000
     10       8.1639      0.00000
     11       8.5278      0.00000
     12       9.5135      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9735      1.00000
      2      -8.5606      1.00000
      3      -6.5703      1.00000
      4      -3.6338      1.00000
      5      -0.4197      1.00000
      6       3.5516     -0.00000
      7       5.7185     -0.00000
      8       7.1138     -0.00000
      9       7.7434     -0.00000
     10       8.1639      0.00000
     11       8.5278      0.00000
     12       9.5135      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9735      1.00000
      2      -8.5606      1.00000
      3      -6.5703      1.00000
      4      -3.6338      1.00000
      5      -0.4197      1.00000
      6       3.5516     -0.00000
      7       5.7185     -0.00000
      8       7.1138     -0.00000
      9       7.7434     -0.00000
     10       8.1639      0.00000
     11       8.5278      0.00000
     12       9.5135      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7238      1.00000
      2      -7.3042      1.00000
      3      -5.3086      1.00000
      4      -2.3654      1.00000
      5       0.7854      1.00000
      6       3.5973     -0.00000
      7       4.7674     -0.00000
      8       5.3636     -0.00000
      9       6.7244     -0.00000
     10       7.0836     -0.00000
     11       8.1644     -0.00000
     12       8.9032      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7238      1.00000
      2      -7.3042      1.00000
      3      -5.3086      1.00000
      4      -2.3654      1.00000
      5       0.7854      1.00000
      6       3.5973     -0.00000
      7       4.7674     -0.00000
      8       5.3636     -0.00000
      9       6.7244     -0.00000
     10       7.0836     -0.00000
     11       8.1644     -0.00000
     12       8.9032      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7238      1.00000
      2      -7.3042      1.00000
      3      -5.3086      1.00000
      4      -2.3654      1.00000
      5       0.7854      1.00000
      6       3.5973     -0.00000
      7       4.7674     -0.00000
      8       5.3636     -0.00000
      9       6.7244     -0.00000
     10       7.0836     -0.00000
     11       8.1644     -0.00000
     12       8.9032      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7238      1.00000
      2      -7.3042      1.00000
      3      -5.3086      1.00000
      4      -2.3654      1.00000
      5       0.7854      1.00000
      6       3.5973     -0.00000
      7       4.7674     -0.00000
      8       5.3636     -0.00000
      9       6.7244     -0.00000
     10       7.0836     -0.00000
     11       8.1644     -0.00000
     12       8.9032      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7238      1.00000
      2      -7.3042      1.00000
      3      -5.3086      1.00000
      4      -2.3654      1.00000
      5       0.7854      1.00000
      6       3.5973     -0.00000
      7       4.7674     -0.00000
      8       5.3636     -0.00000
      9       6.7244     -0.00000
     10       7.0836     -0.00000
     11       8.1644     -0.00000
     12       8.9032      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7238      1.00000
      2      -7.3042      1.00000
      3      -5.3086      1.00000
      4      -2.3654      1.00000
      5       0.7854      1.00000
      6       3.5973     -0.00000
      7       4.7674     -0.00000
      8       5.3636     -0.00000
      9       6.7244     -0.00000
     10       7.0836     -0.00000
     11       8.1644     -0.00000
     12       8.9032      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0538      1.00000
      2      -5.6256      1.00000
      3      -3.6312      1.00000
      4      -0.7790      1.00000
      5       0.4684      1.00000
      6       1.9205      1.00000
      7       2.7184      0.45359
      8       3.9453     -0.00000
      9       6.0906     -0.00000
     10       6.6798     -0.00000
     11       7.5938     -0.00000
     12       8.3224      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0538      1.00000
      2      -5.6256      1.00000
      3      -3.6312      1.00000
      4      -0.7790      1.00000
      5       0.4684      1.00000
      6       1.9205      1.00000
      7       2.7184      0.45359
      8       3.9453     -0.00000
      9       6.0906     -0.00000
     10       6.6798     -0.00000
     11       7.5938     -0.00000
     12       8.3224      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0538      1.00000
      2      -5.6256      1.00000
      3      -3.6312      1.00000
      4      -0.7790      1.00000
      5       0.4684      1.00000
      6       1.9205      1.00000
      7       2.7184      0.45359
      8       3.9453     -0.00000
      9       6.0906     -0.00000
     10       6.6798     -0.00000
     11       7.5938     -0.00000
     12       8.3224      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0538      1.00000
      2      -5.6256      1.00000
      3      -3.6312      1.00000
      4      -0.7790      1.00000
      5       0.4684      1.00000
      6       1.9205      1.00000
      7       2.7184      0.45359
      8       3.9453     -0.00000
      9       6.0906     -0.00000
     10       6.6798     -0.00000
     11       7.5938     -0.00000
     12       8.3224      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0538      1.00000
      2      -5.6256      1.00000
      3      -3.6312      1.00000
      4      -0.7790      1.00000
      5       0.4684      1.00000
      6       1.9205      1.00000
      7       2.7184      0.45359
      8       3.9453     -0.00000
      9       6.0906     -0.00000
     10       6.6798     -0.00000
     11       7.5938     -0.00000
     12       8.3224      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0538      1.00000
      2      -5.6256      1.00000
      3      -3.6312      1.00000
      4      -0.7790      1.00000
      5       0.4684      1.00000
      6       1.9205      1.00000
      7       2.7184      0.45359
      8       3.9453     -0.00000
      9       6.0906     -0.00000
     10       6.6798     -0.00000
     11       7.5938     -0.00000
     12       8.3224      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9609      1.00000
      2      -3.5327      1.00000
      3      -2.4604      1.00000
      4      -1.6779      1.00000
      5      -0.9293      1.00000
      6       0.9823      1.00000
      7       1.7665      1.00000
      8       3.9748     -0.00000
      9       4.5319     -0.00000
     10       6.7196     -0.00000
     11       7.1454     -0.00000
     12       8.0862     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9609      1.00000
      2      -3.5327      1.00000
      3      -2.4604      1.00000
      4      -1.6779      1.00000
      5      -0.9293      1.00000
      6       0.9823      1.00000
      7       1.7665      1.00000
      8       3.9748     -0.00000
      9       4.5319     -0.00000
     10       6.7196     -0.00000
     11       7.1454     -0.00000
     12       8.0862     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9609      1.00000
      2      -3.5327      1.00000
      3      -2.4604      1.00000
      4      -1.6779      1.00000
      5      -0.9293      1.00000
      6       0.9823      1.00000
      7       1.7665      1.00000
      8       3.9748     -0.00000
      9       4.5319     -0.00000
     10       6.7196     -0.00000
     11       7.1454     -0.00000
     12       8.0862     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9609      1.00000
      2      -3.5327      1.00000
      3      -2.4604      1.00000
      4      -1.6779      1.00000
      5      -0.9293      1.00000
      6       0.9823      1.00000
      7       1.7665      1.00000
      8       3.9748     -0.00000
      9       4.5319     -0.00000
     10       6.7196     -0.00000
     11       7.1454     -0.00000
     12       8.0862     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9609      1.00000
      2      -3.5327      1.00000
      3      -2.4604      1.00000
      4      -1.6779      1.00000
      5      -0.9293      1.00000
      6       0.9823      1.00000
      7       1.7665      1.00000
      8       3.9748     -0.00000
      9       4.5319     -0.00000
     10       6.7196     -0.00000
     11       7.1454     -0.00000
     12       8.0862     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9609      1.00000
      2      -3.5327      1.00000
      3      -2.4604      1.00000
      4      -1.6779      1.00000
      5      -0.9293      1.00000
      6       0.9823      1.00000
      7       1.7665      1.00000
      8       3.9748     -0.00000
      9       4.5319     -0.00000
     10       6.7196     -0.00000
     11       7.1454     -0.00000
     12       8.0862     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9323      1.00000
      2      -7.5138      1.00000
      3      -5.5188      1.00000
      4      -2.5745      1.00000
      5       0.5980      1.00000
      6       4.3067     -0.00000
      7       5.6804     -0.00000
      8       6.1372     -0.00000
      9       6.8392     -0.00000
     10       7.1740     -0.00000
     11       7.3141     -0.00000
     12       8.7079      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.9323      1.00000
      2      -7.5138      1.00000
      3      -5.5188      1.00000
      4      -2.5745      1.00000
      5       0.5980      1.00000
      6       4.3067     -0.00000
      7       5.6804     -0.00000
      8       6.1372     -0.00000
      9       6.8392     -0.00000
     10       7.1740     -0.00000
     11       7.3141     -0.00000
     12       8.7079      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9323      1.00000
      2      -7.5138      1.00000
      3      -5.5188      1.00000
      4      -2.5745      1.00000
      5       0.5980      1.00000
      6       4.3067     -0.00000
      7       5.6804     -0.00000
      8       6.1372     -0.00000
      9       6.8392     -0.00000
     10       7.1740     -0.00000
     11       7.3141     -0.00000
     12       8.7079      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4719      1.00000
      2      -6.0454      1.00000
      3      -4.0482      1.00000
      4      -1.1252      1.00000
      5       1.7896      1.00000
      6       2.7239      0.42727
      7       4.0220     -0.00000
      8       4.7600     -0.00000
      9       5.6736     -0.00000
     10       5.9884     -0.00000
     11       6.6666     -0.00000
     12       7.7903     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4719      1.00000
      2      -6.0454      1.00000
      3      -4.0482      1.00000
      4      -1.1252      1.00000
      5       1.7896      1.00000
      6       2.7239      0.42727
      7       4.0220     -0.00000
      8       4.7600     -0.00000
      9       5.6736     -0.00000
     10       5.9884     -0.00000
     11       6.6666     -0.00000
     12       7.7903     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4719      1.00000
      2      -6.0454      1.00000
      3      -4.0482      1.00000
      4      -1.1252      1.00000
      5       1.7896      1.00000
      6       2.7239      0.42727
      7       4.0220     -0.00000
      8       4.7600     -0.00000
      9       5.6736     -0.00000
     10       5.9884     -0.00000
     11       6.6666     -0.00000
     12       7.7903     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4719      1.00000
      2      -6.0454      1.00000
      3      -4.0482      1.00000
      4      -1.1252      1.00000
      5       1.7896      1.00000
      6       2.7239      0.42727
      7       4.0220     -0.00000
      8       4.7600     -0.00000
      9       5.6736     -0.00000
     10       5.9884     -0.00000
     11       6.6666     -0.00000
     12       7.7903     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4719      1.00000
      2      -6.0454      1.00000
      3      -4.0482      1.00000
      4      -1.1252      1.00000
      5       1.7896      1.00000
      6       2.7239      0.42727
      7       4.0220     -0.00000
      8       4.7600     -0.00000
      9       5.6736     -0.00000
     10       5.9884     -0.00000
     11       6.6666     -0.00000
     12       7.7903     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4719      1.00000
      2      -6.0454      1.00000
      3      -4.0482      1.00000
      4      -1.1252      1.00000
      5       1.7896      1.00000
      6       2.7239      0.42727
      7       4.0220     -0.00000
      8       4.7600     -0.00000
      9       5.6736     -0.00000
     10       5.9884     -0.00000
     11       6.6666     -0.00000
     12       7.7903     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5892      1.00000
      2      -4.1568      1.00000
      3      -2.1846      1.00000
      4      -0.6450      1.00000
      5       0.4173      1.00000
      6       1.3477      1.00000
      7       2.9233     -0.03158
      8       3.7590     -0.00000
      9       4.4422     -0.00000
     10       5.4401     -0.00000
     11       6.2243     -0.00000
     12       7.6494     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5892      1.00000
      2      -4.1568      1.00000
      3      -2.1846      1.00000
      4      -0.6450      1.00000
      5       0.4173      1.00000
      6       1.3477      1.00000
      7       2.9233     -0.03158
      8       3.7590     -0.00000
      9       4.4422     -0.00000
     10       5.4401     -0.00000
     11       6.2243     -0.00000
     12       7.6494     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5892      1.00000
      2      -4.1568      1.00000
      3      -2.1846      1.00000
      4      -0.6450      1.00000
      5       0.4173      1.00000
      6       1.3477      1.00000
      7       2.9233     -0.03158
      8       3.7590     -0.00000
      9       4.4422     -0.00000
     10       5.4401     -0.00000
     11       6.2243     -0.00000
     12       7.6492     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5892      1.00000
      2      -4.1568      1.00000
      3      -2.1846      1.00000
      4      -0.6450      1.00000
      5       0.4173      1.00000
      6       1.3477      1.00000
      7       2.9233     -0.03158
      8       3.7590     -0.00000
      9       4.4422     -0.00000
     10       5.4401     -0.00000
     11       6.2243     -0.00000
     12       7.6493     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5892      1.00000
      2      -4.1568      1.00000
      3      -2.1846      1.00000
      4      -0.6450      1.00000
      5       0.4173      1.00000
      6       1.3477      1.00000
      7       2.9233     -0.03158
      8       3.7590     -0.00000
      9       4.4422     -0.00000
     10       5.4401     -0.00000
     11       6.2243     -0.00000
     12       7.6492     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5892      1.00000
      2      -4.1568      1.00000
      3      -2.1846      1.00000
      4      -0.6450      1.00000
      5       0.4173      1.00000
      6       1.3477      1.00000
      7       2.9233     -0.03158
      8       3.7590     -0.00000
      9       4.4422     -0.00000
     10       5.4401     -0.00000
     11       6.2243     -0.00000
     12       7.6493     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.3084      1.00000
      2      -3.2679      1.00000
      3      -1.9098      1.00000
      4      -1.8685      1.00000
      5      -0.2344      1.00000
      6       0.6538      1.00000
      7       2.9301     -0.03325
      8       3.1622     -0.00300
      9       4.2869     -0.00000
     10       5.6156     -0.00000
     11       5.9995     -0.00000
     12       6.4829     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.3084      1.00000
      2      -3.2679      1.00000
      3      -1.9098      1.00000
      4      -1.8685      1.00000
      5      -0.2344      1.00000
      6       0.6538      1.00000
      7       2.9301     -0.03325
      8       3.1622     -0.00300
      9       4.2869     -0.00000
     10       5.6156     -0.00000
     11       5.9995     -0.00000
     12       6.4829     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.3084      1.00000
      2      -3.2679      1.00000
      3      -1.9098      1.00000
      4      -1.8685      1.00000
      5      -0.2344      1.00000
      6       0.6538      1.00000
      7       2.9301     -0.03325
      8       3.1622     -0.00300
      9       4.2869     -0.00000
     10       5.6156     -0.00000
     11       5.9995     -0.00000
     12       6.4829     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7988      1.00000
      2      -4.3658      1.00000
      3      -2.3826      1.00000
      4       0.3676      1.00000
      5       1.5179      1.00000
      6       1.8103      1.00000
      7       2.9893     -0.03138
      8       3.2801     -0.00020
      9       4.0444     -0.00000
     10       4.7869     -0.00000
     11       5.6222     -0.00000
     12       7.3752     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7988      1.00000
      2      -4.3658      1.00000
      3      -2.3826      1.00000
      4       0.3676      1.00000
      5       1.5179      1.00000
      6       1.8103      1.00000
      7       2.9893     -0.03138
      8       3.2801     -0.00020
      9       4.0444     -0.00000
     10       4.7869     -0.00000
     11       5.6222     -0.00000
     12       7.3752     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.7988      1.00000
      2      -4.3658      1.00000
      3      -2.3826      1.00000
      4       0.3676      1.00000
      5       1.5179      1.00000
      6       1.8103      1.00000
      7       2.9893     -0.03138
      8       3.2801     -0.00020
      9       4.0444     -0.00000
     10       4.7869     -0.00000
     11       5.6222     -0.00000
     12       7.3752     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7052      1.00000
      2      -2.2820      1.00000
      3      -1.2157      1.00000
      4      -0.4733      1.00000
      5       0.2899      1.00000
      6       1.1790      1.00000
      7       2.1209      1.00014
      8       2.2879      1.00577
      9       3.5653     -0.00000
     10       4.8089     -0.00000
     11       5.5274     -0.00000
     12       5.7856     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.7052      1.00000
      2      -2.2820      1.00000
      3      -1.2157      1.00000
      4      -0.4733      1.00000
      5       0.2899      1.00000
      6       1.1790      1.00000
      7       2.1209      1.00014
      8       2.2879      1.00577
      9       3.5653     -0.00000
     10       4.8089     -0.00000
     11       5.5274     -0.00000
     12       5.7856     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7052      1.00000
      2      -2.2820      1.00000
      3      -1.2157      1.00000
      4      -0.4733      1.00000
      5       0.2899      1.00000
      6       1.1790      1.00000
      7       2.1209      1.00014
      8       2.2879      1.00577
      9       3.5653     -0.00000
     10       4.8089     -0.00000
     11       5.5274     -0.00000
     12       5.7856     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7052      1.00000
      2      -2.2820      1.00000
      3      -1.2157      1.00000
      4      -0.4733      1.00000
      5       0.2899      1.00000
      6       1.1790      1.00000
      7       2.1209      1.00014
      8       2.2879      1.00577
      9       3.5653     -0.00000
     10       4.8089     -0.00000
     11       5.5274     -0.00000
     12       5.7856     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.7052      1.00000
      2      -2.2820      1.00000
      3      -1.2157      1.00000
      4      -0.4733      1.00000
      5       0.2899      1.00000
      6       1.1790      1.00000
      7       2.1209      1.00014
      8       2.2879      1.00577
      9       3.5653     -0.00000
     10       4.8089     -0.00000
     11       5.5274     -0.00000
     12       5.7856     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7052      1.00000
      2      -2.2820      1.00000
      3      -1.2157      1.00000
      4      -0.4733      1.00000
      5       0.2899      1.00000
      6       1.1790      1.00000
      7       2.1209      1.00014
      8       2.2879      1.00577
      9       3.5653     -0.00000
     10       4.8089     -0.00000
     11       5.5274     -0.00000
     12       5.7856     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4676      1.00000
      2      -1.3932      1.00000
      3      -1.3932      1.00000
      4      -0.0909      1.00000
      5      -0.0897      1.00000
      6      -0.0446      1.00000
      7       1.6523      1.00000
      8       1.6526      1.00000
      9       3.1383     -0.00469
     10       4.9505     -0.00000
     11       5.3517     -0.00000
     12       5.3525     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.085  13.802   0.000  -0.002  -0.000   0.000  -0.007  -0.000
 13.802  23.557   0.000  -0.004  -0.000   0.000  -0.011  -0.000
  0.000   0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
  0.000   0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.011  -0.000   5.471  -0.000  -0.000  15.782  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.085  13.802  -0.000  -0.002  -0.000  -0.000  -0.007  -0.000
 13.802  23.557  -0.000  -0.004  -0.000  -0.000  -0.011  -0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000  -0.000   5.468  -0.000   0.000  15.774  -0.000   0.000
 -0.007  -0.011  -0.000   5.471  -0.000  -0.000  15.782  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
116.107 -62.015   0.000  -0.189   0.000  -0.000  -0.007  -0.000
-62.015  33.123  -0.000   0.091  -0.000   0.000   0.005   0.000
  0.000  -0.000   2.112   0.000  -0.000  -0.327  -0.000   0.000
 -0.189   0.091   0.000   1.673   0.000  -0.000  -0.257  -0.000
  0.000  -0.000  -0.000   0.000   2.112   0.000  -0.000  -0.327
 -0.000   0.000  -0.327  -0.000   0.000   0.051   0.000  -0.000
 -0.007   0.005  -0.000  -0.257  -0.000   0.000   0.040   0.000
 -0.000   0.000   0.000  -0.000  -0.327  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0014: real time      0.0015
    FORHF :  cpu time    267.4490: real time    269.3456
    FORNL :  cpu time      0.3728: real time      0.3779
    FORCOR:  cpu time      1.8785: real time      1.8892
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.187E-07 -.346E-06 0.158E+03   0.485E-13 0.320E-13 -.157E+03   0.684E-07 0.255E-06 -.113E+01
   0.222E-06 -.160E-05 0.539E+02   -.158E-12 -.936E-13 -.537E+02   -.380E-06 0.153E-05 -.209E+00
   0.172E-06 -.984E-06 -.539E+02   0.157E-12 0.938E-13 0.537E+02   -.423E-06 0.111E-05 0.225E+00
   0.799E-06 -.189E-05 -.158E+03   -.471E-13 -.273E-13 0.157E+03   -.917E-06 0.180E-05 0.113E+01
 -----------------------------------------------------------------------------------------------
   0.210E-05 -.460E-05 -.559E-02   0.721E-15 0.484E-14 0.284E-13   -.165E-05 0.469E-05 0.187E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000      0.010832
      1.42873      0.82488      2.33583        -0.000001     -0.000000      0.003427
      2.85746      1.64976      4.59761         0.000000      0.000000      0.001302
      0.00000      0.00000      6.93463         0.000001      0.000000     -0.015561
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.014748


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.94589239 eV

  energy  without entropy=      -10.94325128  energy(sigma->0) =      -10.94501202
 
 d Force = 0.2198004E-03[ 0.149E-03, 0.291E-03]  d Energy = 0.2372791E-03-0.175E-04
 d Force =-0.2027999E+01[-0.203E+01,-0.203E+01]  d Ewald  =-0.2028000E+01 0.107E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.8704: real time      1.8816


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.123E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  24.6897
 eigenvalue spectrum of G is 24.6897


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0054: real time      0.0588
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0487: real time      0.0489
    POTLOK:  cpu time      1.8728: real time      1.8841
    EDDIAG:  cpu time    325.8625: real time    328.5838
    CHARGE:  cpu time      0.2022: real time      0.2039
 writing wavefunctions
     LOOP+:  cpu time   4852.8245: real time   4892.7448


--------------------------------------- Iteration     43(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6448: real time      0.6506
    SETDIJ:  cpu time      1.2228: real time      1.2281
    TRIAL :  cpu time    325.3603: real time    328.0524
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2034: real time      0.2051
    --------------------------------------------
      LOOP:  cpu time    327.4415: real time    330.1472

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9472748E-03  (-0.4219442E-03)
 number of electron      12.0000000 magnetization      -0.0000014
 augmentation part       -0.0006510 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       292.58343195
  -Hartree energ DENC   =      -523.70841733
  -exchange      EXHF   =        26.60607231
  -V(xc)+E(xc)   XCENC  =       -66.85473352
  PAW double counting   =     81240.60748258   -81159.84807264
  entropy T*S    EENTRO =        -0.00237413
  eigenvalues    EBANDS =       -35.23773411
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94493536 eV

  energy without entropy =      -10.94256123  energy(sigma->0) =      -10.94414398
  exchange ACFDT corr.  =        -0.00416146  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6440: real time      0.6496
    SETDIJ:  cpu time      1.2247: real time      1.2299
    TRIAL :  cpu time    325.3516: real time    328.0150
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2032: real time      0.2050
    --------------------------------------------
      LOOP:  cpu time    327.4271: real time    330.1032

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3498473E-03  (-0.3431059E-03)
 number of electron      12.0000000 magnetization      -0.0000014
 augmentation part       -0.0006450 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       292.58343195
  -Hartree energ DENC   =      -523.90214626
  -exchange      EXHF   =        26.60767998
  -V(xc)+E(xc)   XCENC  =       -66.85420377
  PAW double counting   =     81245.04315663   -81164.28374799
  entropy T*S    EENTRO =        -0.00235813
  eigenvalues    EBANDS =       -35.04651477
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94528521 eV

  energy without entropy =      -10.94292708  energy(sigma->0) =      -10.94449917
  exchange ACFDT corr.  =        -0.00414130  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6443: real time      0.6500
    SETDIJ:  cpu time      1.2212: real time      1.2265
    TRIAL :  cpu time    325.3964: real time    328.0699
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2033: real time      0.2051
    --------------------------------------------
      LOOP:  cpu time    327.4687: real time    330.1551

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2749148E-03  (-0.2114705E-03)
 number of electron      12.0000000 magnetization      -0.0000014
 augmentation part       -0.0006373 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       292.58343195
  -Hartree energ DENC   =      -524.04308990
  -exchange      EXHF   =        26.60907936
  -V(xc)+E(xc)   XCENC  =       -66.85374006
  PAW double counting   =     81250.96869031   -81170.20930702
  entropy T*S    EENTRO =        -0.00235899
  eigenvalues    EBANDS =       -34.90769979
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94556012 eV

  energy without entropy =      -10.94320113  energy(sigma->0) =      -10.94477379
  exchange ACFDT corr.  =        -0.00412227  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6489
    SETDIJ:  cpu time      1.2200: real time      1.2253
    TRIAL :  cpu time    325.2051: real time    327.8982
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2026: real time      0.2044
    --------------------------------------------
      LOOP:  cpu time    327.2747: real time    329.9804

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1730459E-03  (-0.1284478E-03)
 number of electron      12.0000000 magnetization      -0.0000014
 augmentation part       -0.0006298 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       292.58343195
  -Hartree energ DENC   =      -524.05581599
  -exchange      EXHF   =        26.60960313
  -V(xc)+E(xc)   XCENC  =       -66.85357000
  PAW double counting   =     81255.44610365   -81174.68671326
  entropy T*S    EENTRO =        -0.00236680
  eigenvalues    EBANDS =       -34.89584680
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94573317 eV

  energy without entropy =      -10.94336637  energy(sigma->0) =      -10.94494424
  exchange ACFDT corr.  =        -0.00415464  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6439: real time      0.6495
    SETDIJ:  cpu time      1.2197: real time      1.2254
    TRIAL :  cpu time    325.0421: real time    327.7014
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2028: real time      0.2046
    --------------------------------------------
      LOOP:  cpu time    327.1122: real time    329.7847

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1048208E-03  (-0.7557470E-04)
 number of electron      12.0000000 magnetization      -0.0000014
 augmentation part       -0.0006236 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       292.58343195
  -Hartree energ DENC   =      -524.00287019
  -exchange      EXHF   =        26.60952204
  -V(xc)+E(xc)   XCENC  =       -66.85360442
  PAW double counting   =     81258.16396059   -81177.40448420
  entropy T*S    EENTRO =        -0.00237028
  eigenvalues    EBANDS =       -34.94886012
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94583799 eV

  energy without entropy =      -10.94346771  energy(sigma->0) =      -10.94504790
  exchange ACFDT corr.  =        -0.00414945  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6444: real time      0.6501
    SETDIJ:  cpu time      1.2219: real time      1.2272
    TRIAL :  cpu time    324.9317: real time    327.5780
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2036: real time      0.2054
    --------------------------------------------
      LOOP:  cpu time    327.0052: real time    329.6643

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6267239E-04  (-0.4801599E-04)
 number of electron      12.0000000 magnetization      -0.0000014
 augmentation part       -0.0006193 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       292.58343195
  -Hartree energ DENC   =      -523.96465631
  -exchange      EXHF   =        26.60932226
  -V(xc)+E(xc)   XCENC  =       -66.85367797
  PAW double counting   =     81260.25514856   -81179.49563453
  entropy T*S    EENTRO =        -0.00236713
  eigenvalues    EBANDS =       -34.98689749
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94590066 eV

  energy without entropy =      -10.94353353  energy(sigma->0) =      -10.94511162
  exchange ACFDT corr.  =        -0.00413511  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6434: real time      0.6491
    SETDIJ:  cpu time      1.2322: real time      1.2375
    TRIAL :  cpu time    324.6856: real time    327.3578
    CORREC:  cpu time      0.0030: real time      0.0031
    CHARGE:  cpu time      0.2021: real time      0.2038
    --------------------------------------------
      LOOP:  cpu time    326.7669: real time    329.4518

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4051700E-04  (-0.3061342E-04)
 number of electron      12.0000000 magnetization      -0.0000014
 augmentation part       -0.0006168 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       292.58343195
  -Hartree energ DENC   =      -523.96416982
  -exchange      EXHF   =        26.60923245
  -V(xc)+E(xc)   XCENC  =       -66.85371414
  PAW double counting   =     81261.85273743   -81181.09321917
  entropy T*S    EENTRO =        -0.00236161
  eigenvalues    EBANDS =       -34.98730591
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94594118 eV

  energy without entropy =      -10.94357957  energy(sigma->0) =      -10.94515398
  exchange ACFDT corr.  =        -0.00413200  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6437: real time      0.6493
    SETDIJ:  cpu time      1.2347: real time      1.2400
    TRIAL :  cpu time    324.2846: real time    326.9212
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2028: real time      0.2046
    --------------------------------------------
      LOOP:  cpu time    326.3698: real time    329.0192

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2571011E-04  (-0.1880156E-04)
 number of electron      12.0000000 magnetization      -0.0000014
 augmentation part       -0.0006152 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       292.58343195
  -Hartree energ DENC   =      -523.97816380
  -exchange      EXHF   =        26.60922599
  -V(xc)+E(xc)   XCENC  =       -66.85372119
  PAW double counting   =     81262.90639377   -81182.14684732
  entropy T*S    EENTRO =        -0.00235770
  eigenvalues    EBANDS =       -34.97335784
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94596689 eV

  energy without entropy =      -10.94360919  energy(sigma->0) =      -10.94518099
  exchange ACFDT corr.  =        -0.00412638  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   9)  ---------------------------------------


    POTLOK:  cpu time      0.6438: real time      0.6494
    SETDIJ:  cpu time      1.2337: real time      1.2392
    TRIAL :  cpu time    325.4518: real time    328.0985
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2035: real time      0.2053
    --------------------------------------------
      LOOP:  cpu time    327.5368: real time    330.1963

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1637342E-04  (-0.1286286E-04)
 number of electron      12.0000000 magnetization      -0.0000014
 augmentation part       -0.0006135 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       292.58343195
  -Hartree energ DENC   =      -523.98334736
  -exchange      EXHF   =        26.60922525
  -V(xc)+E(xc)   XCENC  =       -66.85372537
  PAW double counting   =     81263.53488101   -81182.77530685
  entropy T*S    EENTRO =        -0.00235586
  eigenvalues    EBANDS =       -34.96821735
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94598326 eV

  energy without entropy =      -10.94362740  energy(sigma->0) =      -10.94519798
  exchange ACFDT corr.  =        -0.00412261  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(  10)  ---------------------------------------


    POTLOK:  cpu time      0.6436: real time      0.6492
    SETDIJ:  cpu time      1.2317: real time      1.2368
    TRIAL :  cpu time    324.6146: real time    327.2812
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2033: real time      0.2051
    --------------------------------------------
      LOOP:  cpu time    326.6967: real time    329.3760

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1136475E-04  (-0.8575420E-05)
 number of electron      12.0000000 magnetization      -0.0000014
 augmentation part       -0.0006115 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       292.58343195
  -Hartree energ DENC   =      -523.97762129
  -exchange      EXHF   =        26.60920787
  -V(xc)+E(xc)   XCENC  =       -66.85373451
  PAW double counting   =     81264.63132609   -81183.87173570
  entropy T*S    EENTRO =        -0.00235456
  eigenvalues    EBANDS =       -34.97394633
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94599463 eV

  energy without entropy =      -10.94364007  energy(sigma->0) =      -10.94520978
  exchange ACFDT corr.  =        -0.00414014  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(  11)  ---------------------------------------


    POTLOK:  cpu time      0.6443: real time      0.6501
    SETDIJ:  cpu time      1.2337: real time      1.2390
    TRIAL :  cpu time    324.9298: real time    327.6081
    CORREC:  cpu time      0.0030: real time      0.0031
    EDDIAG:  cpu time    325.5196: real time    328.2210
    CHARGE:  cpu time      0.2021: real time      0.2038
    --------------------------------------------
      LOOP:  cpu time    652.5331: real time    657.9257

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7509676E-05  (-0.5468114E-05)
 number of electron      12.0000000 magnetization      -0.0000014
 augmentation part       -0.0006090 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       292.58343195
  -Hartree energ DENC   =      -523.97091049
  -exchange      EXHF   =        26.60922171
  -V(xc)+E(xc)   XCENC  =       -66.85373975
  PAW double counting   =     81266.71462673   -81185.95504870
  entropy T*S    EENTRO =        -0.00235264
  eigenvalues    EBANDS =       -34.98064110
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94600214 eV

  energy without entropy =      -10.94364949  energy(sigma->0) =      -10.94521792
  exchange ACFDT corr.  =        -0.00412025  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.8761


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4445       2 -70.3322       3 -70.3330       4 -70.4460
 
 
 
 E-fermi :   2.7068     XC(G=0):  -4.7651     alpha+bet : -8.1680

 Fermi energy:         2.7067615505

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4357      1.00000
      2     -10.0277      1.00000
      3      -8.0414      1.00000
      4      -5.1223      1.00000
      5      -1.8723      1.00000
      6       2.2261      1.00174
      7       4.5440     -0.00000
      8       6.5387     -0.00000
      9       6.7470     -0.00000
     10      10.8372      0.00000
     11      10.9089      0.00000
     12      15.4533      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2278      1.00000
      2      -9.8189      1.00000
      3      -7.8314      1.00000
      4      -4.9082      1.00000
      5      -1.6632      1.00000
      6       2.4292      1.03212
      7       4.7208     -0.00000
      8       6.7110     -0.00000
      9       6.9153     -0.00000
     10      10.9770      0.00000
     11      11.0263      0.00000
     12      12.5580      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2278      1.00000
      2      -9.8189      1.00000
      3      -7.8314      1.00000
      4      -4.9082      1.00000
      5      -1.6632      1.00000
      6       2.4292      1.03212
      7       4.7208     -0.00000
      8       6.7110     -0.00000
      9       6.9153     -0.00000
     10      10.9770      0.00000
     11      11.0263      0.00000
     12      12.5580      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2278      1.00000
      2      -9.8189      1.00000
      3      -7.8314      1.00000
      4      -4.9082      1.00000
      5      -1.6632      1.00000
      6       2.4292      1.03212
      7       4.7208     -0.00000
      8       6.7110     -0.00000
      9       6.9153     -0.00000
     10      10.9770      0.00000
     11      11.0263      0.00000
     12      12.5580      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6040      1.00000
      2      -9.1923      1.00000
      3      -7.2015      1.00000
      4      -4.2671      1.00000
      5      -1.0382      1.00000
      6       3.0136     -0.02621
      7       5.2397     -0.00000
      8       7.1938     -0.00000
      9       7.3813     -0.00000
     10       9.0456      0.00000
     11      10.0541      0.00000
     12      11.4389      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.6040      1.00000
      2      -9.1923      1.00000
      3      -7.2015      1.00000
      4      -4.2671      1.00000
      5      -1.0382      1.00000
      6       3.0136     -0.02621
      7       5.2397     -0.00000
      8       7.1938     -0.00000
      9       7.3813     -0.00000
     10       9.0456      0.00000
     11      10.0541      0.00000
     12      11.4389      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.6040      1.00000
      2      -9.1923      1.00000
      3      -7.2015      1.00000
      4      -4.2671      1.00000
      5      -1.0382      1.00000
      6       3.0136     -0.02621
      7       5.2397     -0.00000
      8       7.1938     -0.00000
      9       7.3813     -0.00000
     10       9.0456      0.00000
     11      10.0541      0.00000
     12      11.4389      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5636      1.00000
      2      -8.1467      1.00000
      3      -6.1508      1.00000
      4      -3.2035      1.00000
      5      -0.0091      1.00000
      6       3.8417     -0.00000
      7       5.3495     -0.00000
      8       6.2494     -0.00000
      9       6.7298     -0.00000
     10       8.1026     -0.00000
     11       8.2433      0.00000
     12       8.6309      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5636      1.00000
      2      -8.1467      1.00000
      3      -6.1508      1.00000
      4      -3.2035      1.00000
      5      -0.0091      1.00000
      6       3.8417     -0.00000
      7       5.3495     -0.00000
      8       6.2494     -0.00000
      9       6.7298     -0.00000
     10       8.1026     -0.00000
     11       8.2433      0.00000
     12       8.6309      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5636      1.00000
      2      -8.1467      1.00000
      3      -6.1508      1.00000
      4      -3.2035      1.00000
      5      -0.0091      1.00000
      6       3.8417     -0.00000
      7       5.3495     -0.00000
      8       6.2494     -0.00000
      9       6.7298     -0.00000
     10       8.1026     -0.00000
     11       8.2433      0.00000
     12       8.6309      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1047      1.00000
      2      -6.6798      1.00000
      3      -4.6795      1.00000
      4      -1.7408      1.00000
      5       1.2069      1.00000
      6       2.1316      1.00019
      7       3.4474     -0.00000
      8       5.2386     -0.00000
      9       5.4753     -0.00000
     10       7.3973     -0.00000
     11       7.9391     -0.00000
     12       9.2749      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1047      1.00000
      2      -6.6798      1.00000
      3      -4.6795      1.00000
      4      -1.7408      1.00000
      5       1.2069      1.00000
      6       2.1316      1.00019
      7       3.4474     -0.00000
      8       5.2386     -0.00000
      9       5.4753     -0.00000
     10       7.3973     -0.00000
     11       7.9391     -0.00000
     12       9.2751      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1047      1.00000
      2      -6.6798      1.00000
      3      -4.6795      1.00000
      4      -1.7408      1.00000
      5       1.2069      1.00000
      6       2.1316      1.00019
      7       3.4474     -0.00000
      8       5.2386     -0.00000
      9       5.4753     -0.00000
     10       7.3973     -0.00000
     11       7.9391     -0.00000
     12       9.2749      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.2239      1.00000
      2      -4.7915      1.00000
      3      -2.8086      1.00000
      4      -1.2675      1.00000
      5      -0.1824      1.00000
      6       0.7526      1.00000
      7       2.3756      1.02054
      8       3.4073     -0.00000
      9       5.1535     -0.00000
     10       6.9895     -0.00000
     11       7.9129     -0.00000
     12       8.9420      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.2239      1.00000
      2      -4.7915      1.00000
      3      -2.8086      1.00000
      4      -1.2675      1.00000
      5      -0.1824      1.00000
      6       0.7526      1.00000
      7       2.3756      1.02054
      8       3.4073     -0.00000
      9       5.1535     -0.00000
     10       6.9895     -0.00000
     11       7.9129     -0.00000
     12       8.9420      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.2239      1.00000
      2      -4.7915      1.00000
      3      -2.8086      1.00000
      4      -1.2675      1.00000
      5      -0.1824      1.00000
      6       0.7526      1.00000
      7       2.3756      1.02054
      8       3.4073     -0.00000
      9       5.1535     -0.00000
     10       6.9895     -0.00000
     11       7.9129     -0.00000
     12       8.9420      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9399      1.00000
      2      -3.9048      1.00000
      3      -2.5469      1.00000
      4      -2.4872      1.00000
      5      -0.8348      1.00000
      6       0.0318      1.00000
      7       2.4485      1.03484
      8       2.8372      0.05880
      9       5.2827     -0.00000
     10       5.7475     -0.00000
     11       8.5927      0.00000
     12       9.0903      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9399      1.00000
      2      -3.9048      1.00000
      3      -2.5469      1.00000
      4      -2.4872      1.00000
      5      -0.8348      1.00000
      6       0.0318      1.00000
      7       2.4485      1.03484
      8       2.8372      0.05880
      9       5.2827     -0.00000
     10       5.7475     -0.00000
     11       8.5927      0.00000
     12       9.0903      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9399      1.00000
      2      -3.9048      1.00000
      3      -2.5469      1.00000
      4      -2.4872      1.00000
      5      -0.8348      1.00000
      6       0.0318      1.00000
      7       2.4485      1.03484
      8       2.8372      0.05880
      9       5.2827     -0.00000
     10       5.7475     -0.00000
     11       8.5927      0.00000
     12       9.0903      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.8120      1.00000
      2      -9.4012      1.00000
      3      -7.4115      1.00000
      4      -4.4806      1.00000
      5      -1.2461      1.00000
      6       2.8233      0.08907
      7       5.0697     -0.00000
      8       7.0475     -0.00000
      9       7.2390     -0.00000
     10      10.6831      0.00000
     11      10.7461      0.00000
     12      11.4183      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.8120      1.00000
      2      -9.4012      1.00000
      3      -7.4115      1.00000
      4      -4.4806      1.00000
      5      -1.2461      1.00000
      6       2.8233      0.08907
      7       5.0697     -0.00000
      8       7.0475     -0.00000
      9       7.2390     -0.00000
     10      10.6831      0.00000
     11      10.7461      0.00000
     12      11.4212      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.8120      1.00000
      2      -9.4012      1.00000
      3      -7.4115      1.00000
      4      -4.4806      1.00000
      5      -1.2461      1.00000
      6       2.8233      0.08907
      7       5.0697     -0.00000
      8       7.0475     -0.00000
      9       7.2390     -0.00000
     10      10.6831      0.00000
     11      10.7461      0.00000
     12      11.4169      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9799      1.00000
      2      -8.5651      1.00000
      3      -6.5712      1.00000
      4      -3.6280      1.00000
      5      -0.4174      1.00000
      6       3.5601     -0.00000
      7       5.7208     -0.00000
      8       7.1086     -0.00000
      9       7.7443     -0.00000
     10       8.1655      0.00000
     11       8.5231      0.00000
     12       9.5079      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9799      1.00000
      2      -8.5651      1.00000
      3      -6.5712      1.00000
      4      -3.6280      1.00000
      5      -0.4174      1.00000
      6       3.5601     -0.00000
      7       5.7208     -0.00000
      8       7.1086     -0.00000
      9       7.7443     -0.00000
     10       8.1655      0.00000
     11       8.5231      0.00000
     12       9.5079      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9799      1.00000
      2      -8.5651      1.00000
      3      -6.5712      1.00000
      4      -3.6280      1.00000
      5      -0.4174      1.00000
      6       3.5601     -0.00000
      7       5.7208     -0.00000
      8       7.1086     -0.00000
      9       7.7443     -0.00000
     10       8.1655      0.00000
     11       8.5231      0.00000
     12       9.5079      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9799      1.00000
      2      -8.5651      1.00000
      3      -6.5712      1.00000
      4      -3.6280      1.00000
      5      -0.4174      1.00000
      6       3.5601     -0.00000
      7       5.7208     -0.00000
      8       7.1086     -0.00000
      9       7.7443     -0.00000
     10       8.1655      0.00000
     11       8.5231      0.00000
     12       9.5079      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9799      1.00000
      2      -8.5651      1.00000
      3      -6.5712      1.00000
      4      -3.6280      1.00000
      5      -0.4174      1.00000
      6       3.5601     -0.00000
      7       5.7208     -0.00000
      8       7.1086     -0.00000
      9       7.7443     -0.00000
     10       8.1655      0.00000
     11       8.5231      0.00000
     12       9.5079      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9799      1.00000
      2      -8.5651      1.00000
      3      -6.5712      1.00000
      4      -3.6280      1.00000
      5      -0.4174      1.00000
      6       3.5601     -0.00000
      7       5.7208     -0.00000
      8       7.1086     -0.00000
      9       7.7443     -0.00000
     10       8.1655      0.00000
     11       8.5231      0.00000
     12       9.5079      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7304      1.00000
      2      -7.3089      1.00000
      3      -5.3097      1.00000
      4      -2.3598      1.00000
      5       0.7873      1.00000
      6       3.5918     -0.00000
      7       4.7693     -0.00000
      8       5.3634     -0.00000
      9       6.7255     -0.00000
     10       7.0830     -0.00000
     11       8.1590     -0.00000
     12       8.9043      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7304      1.00000
      2      -7.3089      1.00000
      3      -5.3097      1.00000
      4      -2.3598      1.00000
      5       0.7873      1.00000
      6       3.5918     -0.00000
      7       4.7693     -0.00000
      8       5.3634     -0.00000
      9       6.7255     -0.00000
     10       7.0830     -0.00000
     11       8.1590     -0.00000
     12       8.9043      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7304      1.00000
      2      -7.3089      1.00000
      3      -5.3097      1.00000
      4      -2.3598      1.00000
      5       0.7873      1.00000
      6       3.5918     -0.00000
      7       4.7693     -0.00000
      8       5.3634     -0.00000
      9       6.7255     -0.00000
     10       7.0830     -0.00000
     11       8.1590     -0.00000
     12       8.9043      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7304      1.00000
      2      -7.3089      1.00000
      3      -5.3097      1.00000
      4      -2.3598      1.00000
      5       0.7873      1.00000
      6       3.5918     -0.00000
      7       4.7693     -0.00000
      8       5.3634     -0.00000
      9       6.7255     -0.00000
     10       7.0830     -0.00000
     11       8.1590     -0.00000
     12       8.9043      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7304      1.00000
      2      -7.3089      1.00000
      3      -5.3097      1.00000
      4      -2.3598      1.00000
      5       0.7873      1.00000
      6       3.5918     -0.00000
      7       4.7693     -0.00000
      8       5.3634     -0.00000
      9       6.7255     -0.00000
     10       7.0830     -0.00000
     11       8.1590     -0.00000
     12       8.9043      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7304      1.00000
      2      -7.3089      1.00000
      3      -5.3097      1.00000
      4      -2.3598      1.00000
      5       0.7873      1.00000
      6       3.5918     -0.00000
      7       4.7693     -0.00000
      8       5.3634     -0.00000
      9       6.7255     -0.00000
     10       7.0830     -0.00000
     11       8.1590     -0.00000
     12       8.9043      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0606      1.00000
      2      -5.6304      1.00000
      3      -3.6324      1.00000
      4      -0.7747      1.00000
      5       0.4619      1.00000
      6       1.9165      1.00000
      7       2.7193      0.44684
      8       3.9441     -0.00000
      9       6.0957     -0.00000
     10       6.6853     -0.00000
     11       7.5901     -0.00000
     12       8.3239      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0606      1.00000
      2      -5.6304      1.00000
      3      -3.6324      1.00000
      4      -0.7747      1.00000
      5       0.4619      1.00000
      6       1.9165      1.00000
      7       2.7193      0.44684
      8       3.9441     -0.00000
      9       6.0957     -0.00000
     10       6.6854     -0.00000
     11       7.5901     -0.00000
     12       8.3239      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0606      1.00000
      2      -5.6304      1.00000
      3      -3.6324      1.00000
      4      -0.7747      1.00000
      5       0.4619      1.00000
      6       1.9165      1.00000
      7       2.7193      0.44684
      8       3.9441     -0.00000
      9       6.0957     -0.00000
     10       6.6854     -0.00000
     11       7.5901     -0.00000
     12       8.3239      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0606      1.00000
      2      -5.6304      1.00000
      3      -3.6324      1.00000
      4      -0.7747      1.00000
      5       0.4619      1.00000
      6       1.9165      1.00000
      7       2.7193      0.44684
      8       3.9441     -0.00000
      9       6.0957     -0.00000
     10       6.6854     -0.00000
     11       7.5901     -0.00000
     12       8.3239      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0606      1.00000
      2      -5.6304      1.00000
      3      -3.6324      1.00000
      4      -0.7747      1.00000
      5       0.4619      1.00000
      6       1.9165      1.00000
      7       2.7193      0.44684
      8       3.9441     -0.00000
      9       6.0957     -0.00000
     10       6.6853     -0.00000
     11       7.5901     -0.00000
     12       8.3239      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0606      1.00000
      2      -5.6304      1.00000
      3      -3.6324      1.00000
      4      -0.7747      1.00000
      5       0.4619      1.00000
      6       1.9165      1.00000
      7       2.7193      0.44684
      8       3.9441     -0.00000
      9       6.0957     -0.00000
     10       6.6854     -0.00000
     11       7.5901     -0.00000
     12       8.3239      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9679      1.00000
      2      -3.5377      1.00000
      3      -2.4678      1.00000
      4      -1.6803      1.00000
      5      -0.9331      1.00000
      6       0.9818      1.00000
      7       1.7708      1.00000
      8       3.9799     -0.00000
      9       4.5339     -0.00000
     10       6.7199     -0.00000
     11       7.1426     -0.00000
     12       8.0892     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9679      1.00000
      2      -3.5377      1.00000
      3      -2.4678      1.00000
      4      -1.6803      1.00000
      5      -0.9331      1.00000
      6       0.9818      1.00000
      7       1.7708      1.00000
      8       3.9799     -0.00000
      9       4.5339     -0.00000
     10       6.7199     -0.00000
     11       7.1426     -0.00000
     12       8.0892     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9679      1.00000
      2      -3.5377      1.00000
      3      -2.4678      1.00000
      4      -1.6803      1.00000
      5      -0.9331      1.00000
      6       0.9818      1.00000
      7       1.7708      1.00000
      8       3.9799     -0.00000
      9       4.5339     -0.00000
     10       6.7199     -0.00000
     11       7.1426     -0.00000
     12       8.0892     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9679      1.00000
      2      -3.5377      1.00000
      3      -2.4678      1.00000
      4      -1.6803      1.00000
      5      -0.9331      1.00000
      6       0.9818      1.00000
      7       1.7708      1.00000
      8       3.9799     -0.00000
      9       4.5339     -0.00000
     10       6.7199     -0.00000
     11       7.1426     -0.00000
     12       8.0892     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9679      1.00000
      2      -3.5377      1.00000
      3      -2.4678      1.00000
      4      -1.6803      1.00000
      5      -0.9331      1.00000
      6       0.9818      1.00000
      7       1.7708      1.00000
      8       3.9799     -0.00000
      9       4.5339     -0.00000
     10       6.7199     -0.00000
     11       7.1426     -0.00000
     12       8.0892     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9679      1.00000
      2      -3.5377      1.00000
      3      -2.4678      1.00000
      4      -1.6803      1.00000
      5      -0.9331      1.00000
      6       0.9818      1.00000
      7       1.7708      1.00000
      8       3.9799     -0.00000
      9       4.5339     -0.00000
     10       6.7199     -0.00000
     11       7.1426     -0.00000
     12       8.0892     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9388      1.00000
      2      -7.5184      1.00000
      3      -5.5199      1.00000
      4      -2.5688      1.00000
      5       0.6001      1.00000
      6       4.3119     -0.00000
      7       5.6750     -0.00000
      8       6.1323     -0.00000
      9       6.8398     -0.00000
     10       7.1694     -0.00000
     11       7.3107     -0.00000
     12       8.7081      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.9388      1.00000
      2      -7.5184      1.00000
      3      -5.5199      1.00000
      4      -2.5688      1.00000
      5       0.6001      1.00000
      6       4.3119     -0.00000
      7       5.6750     -0.00000
      8       6.1323     -0.00000
      9       6.8398     -0.00000
     10       7.1694     -0.00000
     11       7.3107     -0.00000
     12       8.7081      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9388      1.00000
      2      -7.5184      1.00000
      3      -5.5199      1.00000
      4      -2.5688      1.00000
      5       0.6001      1.00000
      6       4.3119     -0.00000
      7       5.6750     -0.00000
      8       6.1323     -0.00000
      9       6.8398     -0.00000
     10       7.1694     -0.00000
     11       7.3107     -0.00000
     12       8.7081      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4786      1.00000
      2      -6.0501      1.00000
      3      -4.0494      1.00000
      4      -1.1199      1.00000
      5       1.7891      1.00000
      6       2.7185      0.44940
      7       4.0175     -0.00000
      8       4.7543     -0.00000
      9       5.6711     -0.00000
     10       5.9904     -0.00000
     11       6.6684     -0.00000
     12       7.7919     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4786      1.00000
      2      -6.0501      1.00000
      3      -4.0494      1.00000
      4      -1.1199      1.00000
      5       1.7891      1.00000
      6       2.7185      0.44940
      7       4.0175     -0.00000
      8       4.7543     -0.00000
      9       5.6711     -0.00000
     10       5.9904     -0.00000
     11       6.6684     -0.00000
     12       7.7919     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4786      1.00000
      2      -6.0501      1.00000
      3      -4.0494      1.00000
      4      -1.1199      1.00000
      5       1.7891      1.00000
      6       2.7185      0.44940
      7       4.0175     -0.00000
      8       4.7543     -0.00000
      9       5.6711     -0.00000
     10       5.9904     -0.00000
     11       6.6684     -0.00000
     12       7.7919     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4786      1.00000
      2      -6.0501      1.00000
      3      -4.0494      1.00000
      4      -1.1199      1.00000
      5       1.7891      1.00000
      6       2.7185      0.44940
      7       4.0175     -0.00000
      8       4.7543     -0.00000
      9       5.6711     -0.00000
     10       5.9904     -0.00000
     11       6.6684     -0.00000
     12       7.7919     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4786      1.00000
      2      -6.0501      1.00000
      3      -4.0494      1.00000
      4      -1.1199      1.00000
      5       1.7891      1.00000
      6       2.7185      0.44940
      7       4.0175     -0.00000
      8       4.7543     -0.00000
      9       5.6711     -0.00000
     10       5.9904     -0.00000
     11       6.6684     -0.00000
     12       7.7919     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4786      1.00000
      2      -6.0501      1.00000
      3      -4.0494      1.00000
      4      -1.1199      1.00000
      5       1.7891      1.00000
      6       2.7185      0.44940
      7       4.0175     -0.00000
      8       4.7543     -0.00000
      9       5.6711     -0.00000
     10       5.9904     -0.00000
     11       6.6684     -0.00000
     12       7.7919     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5962      1.00000
      2      -4.1616      1.00000
      3      -2.1860      1.00000
      4      -0.6520      1.00000
      5       0.4170      1.00000
      6       1.3474      1.00000
      7       2.9219     -0.03136
      8       3.7579     -0.00000
      9       4.4389     -0.00000
     10       5.4396     -0.00000
     11       6.2250     -0.00000
     12       7.6509     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5962      1.00000
      2      -4.1616      1.00000
      3      -2.1860      1.00000
      4      -0.6520      1.00000
      5       0.4170      1.00000
      6       1.3474      1.00000
      7       2.9219     -0.03136
      8       3.7579     -0.00000
      9       4.4389     -0.00000
     10       5.4396     -0.00000
     11       6.2250     -0.00000
     12       7.6510     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5962      1.00000
      2      -4.1616      1.00000
      3      -2.1860      1.00000
      4      -0.6520      1.00000
      5       0.4170      1.00000
      6       1.3474      1.00000
      7       2.9219     -0.03136
      8       3.7579     -0.00000
      9       4.4389     -0.00000
     10       5.4396     -0.00000
     11       6.2250     -0.00000
     12       7.6512     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5962      1.00000
      2      -4.1616      1.00000
      3      -2.1860      1.00000
      4      -0.6520      1.00000
      5       0.4170      1.00000
      6       1.3474      1.00000
      7       2.9219     -0.03136
      8       3.7579     -0.00000
      9       4.4389     -0.00000
     10       5.4396     -0.00000
     11       6.2250     -0.00000
     12       7.6512     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5962      1.00000
      2      -4.1616      1.00000
      3      -2.1860      1.00000
      4      -0.6520      1.00000
      5       0.4170      1.00000
      6       1.3474      1.00000
      7       2.9219     -0.03136
      8       3.7579     -0.00000
      9       4.4389     -0.00000
     10       5.4396     -0.00000
     11       6.2250     -0.00000
     12       7.6510     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5962      1.00000
      2      -4.1616      1.00000
      3      -2.1860      1.00000
      4      -0.6520      1.00000
      5       0.4170      1.00000
      6       1.3474      1.00000
      7       2.9219     -0.03136
      8       3.7579     -0.00000
      9       4.4389     -0.00000
     10       5.4396     -0.00000
     11       6.2250     -0.00000
     12       7.6512     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.3157      1.00000
      2      -3.2751      1.00000
      3      -1.9147      1.00000
      4      -1.8736      1.00000
      5      -0.2361      1.00000
      6       0.6528      1.00000
      7       2.9336     -0.03404
      8       3.1649     -0.00281
      9       4.2842     -0.00000
     10       5.6124     -0.00000
     11       6.0001     -0.00000
     12       6.4855     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.3157      1.00000
      2      -3.2751      1.00000
      3      -1.9147      1.00000
      4      -1.8736      1.00000
      5      -0.2361      1.00000
      6       0.6528      1.00000
      7       2.9336     -0.03404
      8       3.1649     -0.00281
      9       4.2842     -0.00000
     10       5.6124     -0.00000
     11       6.0001     -0.00000
     12       6.4855     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.3157      1.00000
      2      -3.2751      1.00000
      3      -1.9147      1.00000
      4      -1.8736      1.00000
      5      -0.2361      1.00000
      6       0.6528      1.00000
      7       2.9336     -0.03404
      8       3.1649     -0.00281
      9       4.2842     -0.00000
     10       5.6124     -0.00000
     11       6.0001     -0.00000
     12       6.4855     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.8057      1.00000
      2      -4.3707      1.00000
      3      -2.3840      1.00000
      4       0.3712      1.00000
      5       1.5112      1.00000
      6       1.8037      1.00000
      7       2.9845     -0.03212
      8       3.2757     -0.00022
      9       4.0455     -0.00000
     10       4.7855     -0.00000
     11       5.6216     -0.00000
     12       7.3819     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.8057      1.00000
      2      -4.3707      1.00000
      3      -2.3840      1.00000
      4       0.3712      1.00000
      5       1.5112      1.00000
      6       1.8037      1.00000
      7       2.9845     -0.03212
      8       3.2757     -0.00022
      9       4.0455     -0.00000
     10       4.7855     -0.00000
     11       5.6216     -0.00000
     12       7.3819     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.8057      1.00000
      2      -4.3707      1.00000
      3      -2.3840      1.00000
      4       0.3712      1.00000
      5       1.5112      1.00000
      6       1.8037      1.00000
      7       2.9845     -0.03212
      8       3.2757     -0.00022
      9       4.0455     -0.00000
     10       4.7855     -0.00000
     11       5.6216     -0.00000
     12       7.3819     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7124      1.00000
      2      -2.2870      1.00000
      3      -1.2231      1.00000
      4      -0.4759      1.00000
      5       0.2860      1.00000
      6       1.1723      1.00000
      7       2.1197      1.00013
      8       2.2856      1.00561
      9       3.5673     -0.00000
     10       4.8086     -0.00000
     11       5.5321     -0.00000
     12       5.7875     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.7124      1.00000
      2      -2.2870      1.00000
      3      -1.2231      1.00000
      4      -0.4759      1.00000
      5       0.2860      1.00000
      6       1.1723      1.00000
      7       2.1197      1.00013
      8       2.2856      1.00561
      9       3.5673     -0.00000
     10       4.8086     -0.00000
     11       5.5321     -0.00000
     12       5.7875     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7124      1.00000
      2      -2.2870      1.00000
      3      -1.2231      1.00000
      4      -0.4759      1.00000
      5       0.2860      1.00000
      6       1.1723      1.00000
      7       2.1197      1.00013
      8       2.2856      1.00561
      9       3.5673     -0.00000
     10       4.8086     -0.00000
     11       5.5321     -0.00000
     12       5.7875     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7124      1.00000
      2      -2.2870      1.00000
      3      -1.2231      1.00000
      4      -0.4759      1.00000
      5       0.2860      1.00000
      6       1.1723      1.00000
      7       2.1197      1.00013
      8       2.2856      1.00561
      9       3.5673     -0.00000
     10       4.8086     -0.00000
     11       5.5321     -0.00000
     12       5.7875     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.7124      1.00000
      2      -2.2870      1.00000
      3      -1.2231      1.00000
      4      -0.4759      1.00000
      5       0.2860      1.00000
      6       1.1723      1.00000
      7       2.1197      1.00013
      8       2.2856      1.00561
      9       3.5673     -0.00000
     10       4.8086     -0.00000
     11       5.5321     -0.00000
     12       5.7875     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7124      1.00000
      2      -2.2870      1.00000
      3      -1.2231      1.00000
      4      -0.4759      1.00000
      5       0.2860      1.00000
      6       1.1723      1.00000
      7       2.1197      1.00013
      8       2.2856      1.00561
      9       3.5673     -0.00000
     10       4.8086     -0.00000
     11       5.5321     -0.00000
     12       5.7875     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4748      1.00000
      2      -1.4005      1.00000
      3      -1.4004      1.00000
      4      -0.0962      1.00000
      5      -0.0951      1.00000
      6      -0.0494      1.00000
      7       1.6505      1.00000
      8       1.6510      1.00000
      9       3.1379     -0.00467
     10       4.9539     -0.00000
     11       5.3582     -0.00000
     12       5.3592     -0.00000
 Fermi energy:         2.7067615505

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4357      1.00000
      2     -10.0277      1.00000
      3      -8.0414      1.00000
      4      -5.1223      1.00000
      5      -1.8723      1.00000
      6       2.2261      1.00174
      7       4.5440     -0.00000
      8       6.5387     -0.00000
      9       6.7470     -0.00000
     10      10.8372      0.00000
     11      10.9089      0.00000
     12      15.4519      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2278      1.00000
      2      -9.8189      1.00000
      3      -7.8314      1.00000
      4      -4.9082      1.00000
      5      -1.6632      1.00000
      6       2.4292      1.03212
      7       4.7208     -0.00000
      8       6.7110     -0.00000
      9       6.9153     -0.00000
     10      10.9770      0.00000
     11      11.0263      0.00000
     12      12.5580      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2278      1.00000
      2      -9.8189      1.00000
      3      -7.8314      1.00000
      4      -4.9082      1.00000
      5      -1.6632      1.00000
      6       2.4292      1.03212
      7       4.7208     -0.00000
      8       6.7110     -0.00000
      9       6.9153     -0.00000
     10      10.9770      0.00000
     11      11.0263      0.00000
     12      12.5580      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2278      1.00000
      2      -9.8189      1.00000
      3      -7.8314      1.00000
      4      -4.9082      1.00000
      5      -1.6632      1.00000
      6       2.4292      1.03212
      7       4.7208     -0.00000
      8       6.7110     -0.00000
      9       6.9153     -0.00000
     10      10.9770      0.00000
     11      11.0263      0.00000
     12      12.5580      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6040      1.00000
      2      -9.1923      1.00000
      3      -7.2015      1.00000
      4      -4.2671      1.00000
      5      -1.0382      1.00000
      6       3.0136     -0.02621
      7       5.2397     -0.00000
      8       7.1938     -0.00000
      9       7.3813     -0.00000
     10       9.0456      0.00000
     11      10.0541      0.00000
     12      11.4389      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.6040      1.00000
      2      -9.1923      1.00000
      3      -7.2015      1.00000
      4      -4.2671      1.00000
      5      -1.0382      1.00000
      6       3.0136     -0.02621
      7       5.2397     -0.00000
      8       7.1938     -0.00000
      9       7.3813     -0.00000
     10       9.0456      0.00000
     11      10.0541      0.00000
     12      11.4389      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.6040      1.00000
      2      -9.1923      1.00000
      3      -7.2015      1.00000
      4      -4.2671      1.00000
      5      -1.0382      1.00000
      6       3.0136     -0.02621
      7       5.2397     -0.00000
      8       7.1938     -0.00000
      9       7.3813     -0.00000
     10       9.0456      0.00000
     11      10.0541      0.00000
     12      11.4389      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5636      1.00000
      2      -8.1467      1.00000
      3      -6.1508      1.00000
      4      -3.2035      1.00000
      5      -0.0091      1.00000
      6       3.8417     -0.00000
      7       5.3495     -0.00000
      8       6.2494     -0.00000
      9       6.7298     -0.00000
     10       8.1026     -0.00000
     11       8.2433      0.00000
     12       8.6309      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5636      1.00000
      2      -8.1467      1.00000
      3      -6.1508      1.00000
      4      -3.2035      1.00000
      5      -0.0091      1.00000
      6       3.8417     -0.00000
      7       5.3495     -0.00000
      8       6.2494     -0.00000
      9       6.7298     -0.00000
     10       8.1026     -0.00000
     11       8.2433      0.00000
     12       8.6309      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5636      1.00000
      2      -8.1467      1.00000
      3      -6.1508      1.00000
      4      -3.2035      1.00000
      5      -0.0091      1.00000
      6       3.8417     -0.00000
      7       5.3495     -0.00000
      8       6.2494     -0.00000
      9       6.7298     -0.00000
     10       8.1026     -0.00000
     11       8.2433      0.00000
     12       8.6309      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1047      1.00000
      2      -6.6798      1.00000
      3      -4.6795      1.00000
      4      -1.7408      1.00000
      5       1.2069      1.00000
      6       2.1316      1.00019
      7       3.4474     -0.00000
      8       5.2386     -0.00000
      9       5.4753     -0.00000
     10       7.3973     -0.00000
     11       7.9391     -0.00000
     12       9.2748      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1047      1.00000
      2      -6.6798      1.00000
      3      -4.6795      1.00000
      4      -1.7408      1.00000
      5       1.2069      1.00000
      6       2.1316      1.00019
      7       3.4474     -0.00000
      8       5.2386     -0.00000
      9       5.4753     -0.00000
     10       7.3973     -0.00000
     11       7.9391     -0.00000
     12       9.2749      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1047      1.00000
      2      -6.6798      1.00000
      3      -4.6795      1.00000
      4      -1.7408      1.00000
      5       1.2069      1.00000
      6       2.1316      1.00019
      7       3.4474     -0.00000
      8       5.2386     -0.00000
      9       5.4753     -0.00000
     10       7.3973     -0.00000
     11       7.9391     -0.00000
     12       9.2749      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.2239      1.00000
      2      -4.7915      1.00000
      3      -2.8086      1.00000
      4      -1.2675      1.00000
      5      -0.1824      1.00000
      6       0.7526      1.00000
      7       2.3756      1.02054
      8       3.4073     -0.00000
      9       5.1535     -0.00000
     10       6.9895     -0.00000
     11       7.9129     -0.00000
     12       8.9420      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.2239      1.00000
      2      -4.7915      1.00000
      3      -2.8086      1.00000
      4      -1.2675      1.00000
      5      -0.1824      1.00000
      6       0.7526      1.00000
      7       2.3756      1.02054
      8       3.4073     -0.00000
      9       5.1535     -0.00000
     10       6.9895     -0.00000
     11       7.9129     -0.00000
     12       8.9420      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.2239      1.00000
      2      -4.7915      1.00000
      3      -2.8086      1.00000
      4      -1.2675      1.00000
      5      -0.1824      1.00000
      6       0.7526      1.00000
      7       2.3756      1.02054
      8       3.4073     -0.00000
      9       5.1535     -0.00000
     10       6.9895     -0.00000
     11       7.9129     -0.00000
     12       8.9420      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9399      1.00000
      2      -3.9048      1.00000
      3      -2.5469      1.00000
      4      -2.4872      1.00000
      5      -0.8348      1.00000
      6       0.0318      1.00000
      7       2.4485      1.03484
      8       2.8372      0.05880
      9       5.2827     -0.00000
     10       5.7475     -0.00000
     11       8.5927      0.00000
     12       9.0903      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9399      1.00000
      2      -3.9048      1.00000
      3      -2.5469      1.00000
      4      -2.4872      1.00000
      5      -0.8348      1.00000
      6       0.0318      1.00000
      7       2.4485      1.03484
      8       2.8372      0.05880
      9       5.2827     -0.00000
     10       5.7475     -0.00000
     11       8.5927      0.00000
     12       9.0903      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9399      1.00000
      2      -3.9048      1.00000
      3      -2.5469      1.00000
      4      -2.4872      1.00000
      5      -0.8348      1.00000
      6       0.0318      1.00000
      7       2.4485      1.03484
      8       2.8372      0.05880
      9       5.2827     -0.00000
     10       5.7475     -0.00000
     11       8.5927      0.00000
     12       9.0903      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.8120      1.00000
      2      -9.4012      1.00000
      3      -7.4115      1.00000
      4      -4.4806      1.00000
      5      -1.2461      1.00000
      6       2.8233      0.08908
      7       5.0697     -0.00000
      8       7.0475     -0.00000
      9       7.2390     -0.00000
     10      10.6831      0.00000
     11      10.7461      0.00000
     12      11.4201      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.8120      1.00000
      2      -9.4012      1.00000
      3      -7.4115      1.00000
      4      -4.4806      1.00000
      5      -1.2461      1.00000
      6       2.8233      0.08908
      7       5.0697     -0.00000
      8       7.0475     -0.00000
      9       7.2390     -0.00000
     10      10.6831      0.00000
     11      10.7461      0.00000
     12      11.4189      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.8120      1.00000
      2      -9.4012      1.00000
      3      -7.4115      1.00000
      4      -4.4806      1.00000
      5      -1.2461      1.00000
      6       2.8233      0.08908
      7       5.0697     -0.00000
      8       7.0475     -0.00000
      9       7.2390     -0.00000
     10      10.6831      0.00000
     11      10.7461      0.00000
     12      11.4232      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9799      1.00000
      2      -8.5651      1.00000
      3      -6.5712      1.00000
      4      -3.6280      1.00000
      5      -0.4174      1.00000
      6       3.5601     -0.00000
      7       5.7208     -0.00000
      8       7.1086     -0.00000
      9       7.7443     -0.00000
     10       8.1655      0.00000
     11       8.5231      0.00000
     12       9.5079      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9799      1.00000
      2      -8.5651      1.00000
      3      -6.5712      1.00000
      4      -3.6280      1.00000
      5      -0.4174      1.00000
      6       3.5601     -0.00000
      7       5.7208     -0.00000
      8       7.1086     -0.00000
      9       7.7443     -0.00000
     10       8.1655      0.00000
     11       8.5231      0.00000
     12       9.5079      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9799      1.00000
      2      -8.5651      1.00000
      3      -6.5712      1.00000
      4      -3.6280      1.00000
      5      -0.4174      1.00000
      6       3.5601     -0.00000
      7       5.7208     -0.00000
      8       7.1086     -0.00000
      9       7.7443     -0.00000
     10       8.1655      0.00000
     11       8.5231      0.00000
     12       9.5079      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9799      1.00000
      2      -8.5651      1.00000
      3      -6.5712      1.00000
      4      -3.6280      1.00000
      5      -0.4174      1.00000
      6       3.5601     -0.00000
      7       5.7208     -0.00000
      8       7.1086     -0.00000
      9       7.7443     -0.00000
     10       8.1655      0.00000
     11       8.5231      0.00000
     12       9.5079      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9799      1.00000
      2      -8.5651      1.00000
      3      -6.5712      1.00000
      4      -3.6280      1.00000
      5      -0.4174      1.00000
      6       3.5601     -0.00000
      7       5.7208     -0.00000
      8       7.1086     -0.00000
      9       7.7443     -0.00000
     10       8.1655      0.00000
     11       8.5231      0.00000
     12       9.5079      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9799      1.00000
      2      -8.5651      1.00000
      3      -6.5712      1.00000
      4      -3.6280      1.00000
      5      -0.4174      1.00000
      6       3.5601     -0.00000
      7       5.7208     -0.00000
      8       7.1086     -0.00000
      9       7.7443     -0.00000
     10       8.1655      0.00000
     11       8.5231      0.00000
     12       9.5079      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7304      1.00000
      2      -7.3089      1.00000
      3      -5.3097      1.00000
      4      -2.3598      1.00000
      5       0.7873      1.00000
      6       3.5918     -0.00000
      7       4.7693     -0.00000
      8       5.3634     -0.00000
      9       6.7255     -0.00000
     10       7.0830     -0.00000
     11       8.1590     -0.00000
     12       8.9040      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7304      1.00000
      2      -7.3089      1.00000
      3      -5.3097      1.00000
      4      -2.3598      1.00000
      5       0.7873      1.00000
      6       3.5918     -0.00000
      7       4.7693     -0.00000
      8       5.3634     -0.00000
      9       6.7255     -0.00000
     10       7.0830     -0.00000
     11       8.1590     -0.00000
     12       8.9040      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7304      1.00000
      2      -7.3089      1.00000
      3      -5.3097      1.00000
      4      -2.3598      1.00000
      5       0.7873      1.00000
      6       3.5918     -0.00000
      7       4.7693     -0.00000
      8       5.3634     -0.00000
      9       6.7255     -0.00000
     10       7.0830     -0.00000
     11       8.1590     -0.00000
     12       8.9040      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7304      1.00000
      2      -7.3089      1.00000
      3      -5.3097      1.00000
      4      -2.3598      1.00000
      5       0.7873      1.00000
      6       3.5918     -0.00000
      7       4.7693     -0.00000
      8       5.3634     -0.00000
      9       6.7255     -0.00000
     10       7.0830     -0.00000
     11       8.1590     -0.00000
     12       8.9040      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7304      1.00000
      2      -7.3089      1.00000
      3      -5.3097      1.00000
      4      -2.3598      1.00000
      5       0.7873      1.00000
      6       3.5918     -0.00000
      7       4.7693     -0.00000
      8       5.3634     -0.00000
      9       6.7255     -0.00000
     10       7.0830     -0.00000
     11       8.1590     -0.00000
     12       8.9040      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7304      1.00000
      2      -7.3089      1.00000
      3      -5.3097      1.00000
      4      -2.3598      1.00000
      5       0.7873      1.00000
      6       3.5918     -0.00000
      7       4.7693     -0.00000
      8       5.3634     -0.00000
      9       6.7255     -0.00000
     10       7.0830     -0.00000
     11       8.1590     -0.00000
     12       8.9040      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0606      1.00000
      2      -5.6304      1.00000
      3      -3.6324      1.00000
      4      -0.7747      1.00000
      5       0.4619      1.00000
      6       1.9165      1.00000
      7       2.7193      0.44685
      8       3.9441     -0.00000
      9       6.0957     -0.00000
     10       6.6853     -0.00000
     11       7.5901     -0.00000
     12       8.3239      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0606      1.00000
      2      -5.6304      1.00000
      3      -3.6324      1.00000
      4      -0.7747      1.00000
      5       0.4619      1.00000
      6       1.9165      1.00000
      7       2.7193      0.44685
      8       3.9441     -0.00000
      9       6.0957     -0.00000
     10       6.6853     -0.00000
     11       7.5901     -0.00000
     12       8.3239      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0606      1.00000
      2      -5.6304      1.00000
      3      -3.6324      1.00000
      4      -0.7747      1.00000
      5       0.4619      1.00000
      6       1.9165      1.00000
      7       2.7193      0.44685
      8       3.9441     -0.00000
      9       6.0957     -0.00000
     10       6.6853     -0.00000
     11       7.5901     -0.00000
     12       8.3239      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0606      1.00000
      2      -5.6304      1.00000
      3      -3.6324      1.00000
      4      -0.7747      1.00000
      5       0.4619      1.00000
      6       1.9165      1.00000
      7       2.7193      0.44685
      8       3.9441     -0.00000
      9       6.0957     -0.00000
     10       6.6853     -0.00000
     11       7.5901     -0.00000
     12       8.3239      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0606      1.00000
      2      -5.6304      1.00000
      3      -3.6324      1.00000
      4      -0.7747      1.00000
      5       0.4619      1.00000
      6       1.9165      1.00000
      7       2.7193      0.44685
      8       3.9441     -0.00000
      9       6.0957     -0.00000
     10       6.6853     -0.00000
     11       7.5901     -0.00000
     12       8.3239      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0606      1.00000
      2      -5.6304      1.00000
      3      -3.6324      1.00000
      4      -0.7747      1.00000
      5       0.4619      1.00000
      6       1.9165      1.00000
      7       2.7193      0.44685
      8       3.9441     -0.00000
      9       6.0957     -0.00000
     10       6.6853     -0.00000
     11       7.5901     -0.00000
     12       8.3239      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9679      1.00000
      2      -3.5377      1.00000
      3      -2.4678      1.00000
      4      -1.6803      1.00000
      5      -0.9331      1.00000
      6       0.9818      1.00000
      7       1.7708      1.00000
      8       3.9799     -0.00000
      9       4.5339     -0.00000
     10       6.7199     -0.00000
     11       7.1426     -0.00000
     12       8.0892     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9679      1.00000
      2      -3.5377      1.00000
      3      -2.4678      1.00000
      4      -1.6803      1.00000
      5      -0.9331      1.00000
      6       0.9818      1.00000
      7       1.7708      1.00000
      8       3.9799     -0.00000
      9       4.5339     -0.00000
     10       6.7199     -0.00000
     11       7.1426     -0.00000
     12       8.0892     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9679      1.00000
      2      -3.5377      1.00000
      3      -2.4678      1.00000
      4      -1.6803      1.00000
      5      -0.9331      1.00000
      6       0.9818      1.00000
      7       1.7708      1.00000
      8       3.9799     -0.00000
      9       4.5339     -0.00000
     10       6.7199     -0.00000
     11       7.1426     -0.00000
     12       8.0892     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9679      1.00000
      2      -3.5377      1.00000
      3      -2.4678      1.00000
      4      -1.6803      1.00000
      5      -0.9331      1.00000
      6       0.9818      1.00000
      7       1.7708      1.00000
      8       3.9799     -0.00000
      9       4.5339     -0.00000
     10       6.7199     -0.00000
     11       7.1426     -0.00000
     12       8.0892     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9679      1.00000
      2      -3.5377      1.00000
      3      -2.4678      1.00000
      4      -1.6803      1.00000
      5      -0.9331      1.00000
      6       0.9818      1.00000
      7       1.7708      1.00000
      8       3.9799     -0.00000
      9       4.5339     -0.00000
     10       6.7199     -0.00000
     11       7.1426     -0.00000
     12       8.0892     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9679      1.00000
      2      -3.5377      1.00000
      3      -2.4678      1.00000
      4      -1.6803      1.00000
      5      -0.9331      1.00000
      6       0.9818      1.00000
      7       1.7708      1.00000
      8       3.9799     -0.00000
      9       4.5339     -0.00000
     10       6.7199     -0.00000
     11       7.1426     -0.00000
     12       8.0892     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9388      1.00000
      2      -7.5184      1.00000
      3      -5.5199      1.00000
      4      -2.5688      1.00000
      5       0.6001      1.00000
      6       4.3119     -0.00000
      7       5.6750     -0.00000
      8       6.1323     -0.00000
      9       6.8398     -0.00000
     10       7.1694     -0.00000
     11       7.3107     -0.00000
     12       8.7081      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.9388      1.00000
      2      -7.5184      1.00000
      3      -5.5199      1.00000
      4      -2.5688      1.00000
      5       0.6001      1.00000
      6       4.3119     -0.00000
      7       5.6750     -0.00000
      8       6.1323     -0.00000
      9       6.8398     -0.00000
     10       7.1694     -0.00000
     11       7.3107     -0.00000
     12       8.7081      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9388      1.00000
      2      -7.5184      1.00000
      3      -5.5199      1.00000
      4      -2.5688      1.00000
      5       0.6001      1.00000
      6       4.3119     -0.00000
      7       5.6750     -0.00000
      8       6.1323     -0.00000
      9       6.8398     -0.00000
     10       7.1694     -0.00000
     11       7.3107     -0.00000
     12       8.7081      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4786      1.00000
      2      -6.0501      1.00000
      3      -4.0494      1.00000
      4      -1.1199      1.00000
      5       1.7891      1.00000
      6       2.7185      0.44940
      7       4.0175     -0.00000
      8       4.7543     -0.00000
      9       5.6711     -0.00000
     10       5.9904     -0.00000
     11       6.6684     -0.00000
     12       7.7919     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4786      1.00000
      2      -6.0501      1.00000
      3      -4.0494      1.00000
      4      -1.1199      1.00000
      5       1.7891      1.00000
      6       2.7185      0.44940
      7       4.0175     -0.00000
      8       4.7543     -0.00000
      9       5.6711     -0.00000
     10       5.9904     -0.00000
     11       6.6684     -0.00000
     12       7.7919     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4786      1.00000
      2      -6.0501      1.00000
      3      -4.0494      1.00000
      4      -1.1199      1.00000
      5       1.7891      1.00000
      6       2.7185      0.44940
      7       4.0175     -0.00000
      8       4.7543     -0.00000
      9       5.6711     -0.00000
     10       5.9904     -0.00000
     11       6.6684     -0.00000
     12       7.7919     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4786      1.00000
      2      -6.0501      1.00000
      3      -4.0494      1.00000
      4      -1.1199      1.00000
      5       1.7891      1.00000
      6       2.7185      0.44940
      7       4.0175     -0.00000
      8       4.7543     -0.00000
      9       5.6711     -0.00000
     10       5.9904     -0.00000
     11       6.6684     -0.00000
     12       7.7919     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4786      1.00000
      2      -6.0501      1.00000
      3      -4.0494      1.00000
      4      -1.1199      1.00000
      5       1.7891      1.00000
      6       2.7185      0.44940
      7       4.0175     -0.00000
      8       4.7543     -0.00000
      9       5.6711     -0.00000
     10       5.9904     -0.00000
     11       6.6684     -0.00000
     12       7.7919     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4786      1.00000
      2      -6.0501      1.00000
      3      -4.0494      1.00000
      4      -1.1199      1.00000
      5       1.7891      1.00000
      6       2.7185      0.44940
      7       4.0175     -0.00000
      8       4.7543     -0.00000
      9       5.6711     -0.00000
     10       5.9904     -0.00000
     11       6.6684     -0.00000
     12       7.7919     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5962      1.00000
      2      -4.1616      1.00000
      3      -2.1860      1.00000
      4      -0.6520      1.00000
      5       0.4170      1.00000
      6       1.3474      1.00000
      7       2.9219     -0.03136
      8       3.7579     -0.00000
      9       4.4389     -0.00000
     10       5.4396     -0.00000
     11       6.2250     -0.00000
     12       7.6508     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5962      1.00000
      2      -4.1616      1.00000
      3      -2.1860      1.00000
      4      -0.6520      1.00000
      5       0.4170      1.00000
      6       1.3474      1.00000
      7       2.9219     -0.03136
      8       3.7579     -0.00000
      9       4.4389     -0.00000
     10       5.4396     -0.00000
     11       6.2250     -0.00000
     12       7.6507     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5962      1.00000
      2      -4.1616      1.00000
      3      -2.1860      1.00000
      4      -0.6520      1.00000
      5       0.4170      1.00000
      6       1.3474      1.00000
      7       2.9219     -0.03136
      8       3.7579     -0.00000
      9       4.4389     -0.00000
     10       5.4396     -0.00000
     11       6.2250     -0.00000
     12       7.6506     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.5962      1.00000
      2      -4.1616      1.00000
      3      -2.1860      1.00000
      4      -0.6520      1.00000
      5       0.4170      1.00000
      6       1.3474      1.00000
      7       2.9219     -0.03136
      8       3.7579     -0.00000
      9       4.4389     -0.00000
     10       5.4396     -0.00000
     11       6.2250     -0.00000
     12       7.6506     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.5962      1.00000
      2      -4.1616      1.00000
      3      -2.1860      1.00000
      4      -0.6520      1.00000
      5       0.4170      1.00000
      6       1.3474      1.00000
      7       2.9219     -0.03136
      8       3.7579     -0.00000
      9       4.4389     -0.00000
     10       5.4396     -0.00000
     11       6.2250     -0.00000
     12       7.6505     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.5962      1.00000
      2      -4.1616      1.00000
      3      -2.1860      1.00000
      4      -0.6520      1.00000
      5       0.4170      1.00000
      6       1.3474      1.00000
      7       2.9219     -0.03136
      8       3.7579     -0.00000
      9       4.4389     -0.00000
     10       5.4396     -0.00000
     11       6.2250     -0.00000
     12       7.6507     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.3157      1.00000
      2      -3.2751      1.00000
      3      -1.9147      1.00000
      4      -1.8736      1.00000
      5      -0.2361      1.00000
      6       0.6528      1.00000
      7       2.9336     -0.03404
      8       3.1649     -0.00281
      9       4.2842     -0.00000
     10       5.6124     -0.00000
     11       6.0001     -0.00000
     12       6.4855     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.3157      1.00000
      2      -3.2751      1.00000
      3      -1.9147      1.00000
      4      -1.8736      1.00000
      5      -0.2361      1.00000
      6       0.6528      1.00000
      7       2.9336     -0.03404
      8       3.1649     -0.00281
      9       4.2842     -0.00000
     10       5.6124     -0.00000
     11       6.0001     -0.00000
     12       6.4855     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.3157      1.00000
      2      -3.2751      1.00000
      3      -1.9147      1.00000
      4      -1.8736      1.00000
      5      -0.2361      1.00000
      6       0.6528      1.00000
      7       2.9336     -0.03404
      8       3.1649     -0.00281
      9       4.2842     -0.00000
     10       5.6124     -0.00000
     11       6.0001     -0.00000
     12       6.4855     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.8057      1.00000
      2      -4.3707      1.00000
      3      -2.3840      1.00000
      4       0.3712      1.00000
      5       1.5112      1.00000
      6       1.8037      1.00000
      7       2.9845     -0.03212
      8       3.2757     -0.00022
      9       4.0455     -0.00000
     10       4.7855     -0.00000
     11       5.6216     -0.00000
     12       7.3819     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.8057      1.00000
      2      -4.3707      1.00000
      3      -2.3840      1.00000
      4       0.3712      1.00000
      5       1.5112      1.00000
      6       1.8037      1.00000
      7       2.9845     -0.03212
      8       3.2757     -0.00022
      9       4.0455     -0.00000
     10       4.7855     -0.00000
     11       5.6216     -0.00000
     12       7.3819     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.8057      1.00000
      2      -4.3707      1.00000
      3      -2.3840      1.00000
      4       0.3712      1.00000
      5       1.5112      1.00000
      6       1.8037      1.00000
      7       2.9845     -0.03212
      8       3.2757     -0.00022
      9       4.0455     -0.00000
     10       4.7855     -0.00000
     11       5.6216     -0.00000
     12       7.3819     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7124      1.00000
      2      -2.2870      1.00000
      3      -1.2231      1.00000
      4      -0.4759      1.00000
      5       0.2860      1.00000
      6       1.1723      1.00000
      7       2.1197      1.00013
      8       2.2856      1.00561
      9       3.5673     -0.00000
     10       4.8086     -0.00000
     11       5.5321     -0.00000
     12       5.7875     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.7124      1.00000
      2      -2.2870      1.00000
      3      -1.2231      1.00000
      4      -0.4759      1.00000
      5       0.2860      1.00000
      6       1.1723      1.00000
      7       2.1197      1.00013
      8       2.2856      1.00561
      9       3.5673     -0.00000
     10       4.8086     -0.00000
     11       5.5321     -0.00000
     12       5.7875     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7124      1.00000
      2      -2.2870      1.00000
      3      -1.2231      1.00000
      4      -0.4759      1.00000
      5       0.2860      1.00000
      6       1.1723      1.00000
      7       2.1197      1.00013
      8       2.2856      1.00561
      9       3.5673     -0.00000
     10       4.8086     -0.00000
     11       5.5321     -0.00000
     12       5.7875     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7124      1.00000
      2      -2.2870      1.00000
      3      -1.2231      1.00000
      4      -0.4759      1.00000
      5       0.2860      1.00000
      6       1.1723      1.00000
      7       2.1197      1.00013
      8       2.2856      1.00561
      9       3.5673     -0.00000
     10       4.8086     -0.00000
     11       5.5321     -0.00000
     12       5.7875     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.7124      1.00000
      2      -2.2870      1.00000
      3      -1.2231      1.00000
      4      -0.4759      1.00000
      5       0.2860      1.00000
      6       1.1723      1.00000
      7       2.1197      1.00013
      8       2.2856      1.00561
      9       3.5673     -0.00000
     10       4.8086     -0.00000
     11       5.5321     -0.00000
     12       5.7875     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7124      1.00000
      2      -2.2870      1.00000
      3      -1.2231      1.00000
      4      -0.4759      1.00000
      5       0.2860      1.00000
      6       1.1723      1.00000
      7       2.1197      1.00013
      8       2.2856      1.00561
      9       3.5673     -0.00000
     10       4.8086     -0.00000
     11       5.5321     -0.00000
     12       5.7875     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4748      1.00000
      2      -1.4005      1.00000
      3      -1.4004      1.00000
      4      -0.0962      1.00000
      5      -0.0951      1.00000
      6      -0.0494      1.00000
      7       1.6505      1.00000
      8       1.6510      1.00000
      9       3.1379     -0.00467
     10       4.9539     -0.00000
     11       5.3582     -0.00000
     12       5.3592     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.085  13.802  -0.000  -0.002  -0.000  -0.000  -0.007  -0.000
 13.802  23.557  -0.000  -0.004  -0.000  -0.000  -0.011  -0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000  -0.000   5.468  -0.000   0.000  15.775  -0.000   0.000
 -0.007  -0.011  -0.000   5.471  -0.000  -0.000  15.782  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.085  13.802  -0.000  -0.002  -0.000  -0.000  -0.007  -0.000
 13.802  23.557  -0.000  -0.004  -0.000  -0.000  -0.011  -0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000  -0.000   5.468  -0.000   0.000  15.775  -0.000   0.000
 -0.007  -0.011  -0.000   5.471  -0.000  -0.000  15.782  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.775
 total augmentation occupancy for first ion, spin component:           1
116.106 -62.014  -0.000  -0.188  -0.000   0.000  -0.008  -0.000
-62.014  33.123   0.000   0.091   0.000  -0.000   0.006   0.000
 -0.000   0.000   2.112   0.000  -0.000  -0.327  -0.000   0.000
 -0.188   0.091   0.000   1.676   0.000  -0.000  -0.258  -0.000
 -0.000   0.000  -0.000   0.000   2.112   0.000  -0.000  -0.327
  0.000  -0.000  -0.327  -0.000   0.000   0.051   0.000  -0.000
 -0.008   0.006  -0.000  -0.258  -0.000   0.000   0.040   0.000
 -0.000   0.000   0.000  -0.000  -0.327  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0014: real time      0.0015
    FORHF :  cpu time    266.5640: real time    268.4606
    FORNL :  cpu time      0.3737: real time      0.3789
    FORCOR:  cpu time      1.8844: real time      1.8950
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.225E-06 0.509E-07 0.158E+03   0.499E-13 0.293E-13 -.157E+03   -.114E-06 -.119E-06 -.114E+01
   0.173E-07 -.166E-06 0.539E+02   -.159E-12 -.928E-13 -.537E+02   -.265E-07 0.100E-06 -.210E+00
   -.271E-06 -.174E-06 -.540E+02   0.152E-12 0.968E-13 0.538E+02   0.196E-06 0.108E-06 0.228E+00
   -.462E-07 0.400E-06 -.158E+03   -.418E-13 -.284E-13 0.157E+03   0.610E-07 -.420E-06 0.114E+01
 -----------------------------------------------------------------------------------------------
   -.140E-05 -.625E-06 -.641E-02   0.721E-15 0.484E-14 0.000E+00   0.116E-06 -.331E-06 0.195E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000      0.006453
      1.42873      0.82488      2.33372        -0.000001     -0.000000      0.003477
      2.85746      1.64976      4.59315         0.000000      0.000000      0.000219
      0.00000      0.00000      6.92818         0.000001      0.000001     -0.010149
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001      0.014921


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.94600214 eV

  energy  without entropy=      -10.94364949  energy(sigma->0) =      -10.94521792
 
 d Force = 0.7217068E-04[ 0.571E-04, 0.873E-04]  d Energy = 0.1097507E-03-0.376E-04
 d Force =-0.1136475E+01[-0.114E+01,-0.114E+01]  d Ewald  =-0.1136475E+01 0.154E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.8681: real time      1.8793


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.555E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  20.5213
 eigenvalue spectrum of G is 20.5213


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0054: real time      0.0586
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0488: real time      0.0491
    POTLOK:  cpu time      1.8687: real time      1.8807
    EDDIAG:  cpu time    325.7177: real time    328.4316
    CHARGE:  cpu time      0.2027: real time      0.2045
 writing wavefunctions
     LOOP+:  cpu time   4522.9090: real time   4560.1571


--------------------------------------- Iteration     44(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6470: real time      0.6527
    SETDIJ:  cpu time      1.2225: real time      1.2278
    TRIAL :  cpu time    324.2522: real time    326.9435
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2029: real time      0.2047
    --------------------------------------------
      LOOP:  cpu time    326.3347: real time    329.0395

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3335215E-02  (-0.1500596E-02)
 number of electron      12.0000000 magnetization      -0.0000014
 augmentation part       -0.0006110 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.65441640
  -Hartree energ DENC   =      -525.49612787
  -exchange      EXHF   =        26.61963833
  -V(xc)+E(xc)   XCENC  =       -66.85044306
  PAW double counting   =     81232.27493036   -81151.51644887
  entropy T*S    EENTRO =        -0.00187438
  eigenvalues    EBANDS =       -35.53613683
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94265941 eV

  energy without entropy =      -10.94078503  energy(sigma->0) =      -10.94203462
  exchange ACFDT corr.  =        -0.00371578  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6437: real time      0.6494
    SETDIJ:  cpu time      1.2239: real time      1.2291
    TRIAL :  cpu time    323.5804: real time    326.2709
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2034: real time      0.2052
    --------------------------------------------
      LOOP:  cpu time    325.6551: real time    328.3585

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1183185E-02  (-0.1118110E-02)
 number of electron      12.0000000 magnetization      -0.0000014
 augmentation part       -0.0005984 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.65441640
  -Hartree energ DENC   =      -525.86465004
  -exchange      EXHF   =        26.62263127
  -V(xc)+E(xc)   XCENC  =       -66.84945678
  PAW double counting   =     81236.67712104   -81155.91874734
  entropy T*S    EENTRO =        -0.00184513
  eigenvalues    EBANDS =       -35.17271592
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94384260 eV

  energy without entropy =      -10.94199747  energy(sigma->0) =      -10.94322755
  exchange ACFDT corr.  =        -0.00367344  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6453: real time      0.6509
    SETDIJ:  cpu time      1.2236: real time      1.2290
    TRIAL :  cpu time    325.1131: real time    327.7711
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2033: real time      0.2051
    --------------------------------------------
      LOOP:  cpu time    327.1889: real time    329.8598

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8866579E-03  (-0.7142502E-03)
 number of electron      12.0000000 magnetization      -0.0000014
 augmentation part       -0.0005818 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.65441640
  -Hartree energ DENC   =      -526.13226059
  -exchange      EXHF   =        26.62522873
  -V(xc)+E(xc)   XCENC  =       -66.84859929
  PAW double counting   =     81242.93185732   -81162.17347649
  entropy T*S    EENTRO =        -0.00185119
  eigenvalues    EBANDS =       -34.90948336
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94472926 eV

  energy without entropy =      -10.94287807  energy(sigma->0) =      -10.94411219
  exchange ACFDT corr.  =        -0.00363472  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6440: real time      0.6496
    SETDIJ:  cpu time      1.2219: real time      1.2272
    TRIAL :  cpu time    324.7152: real time    327.3797
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2033: real time      0.2050
    --------------------------------------------
      LOOP:  cpu time    326.7878: real time    329.4650

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5671915E-03  (-0.4126995E-03)
 number of electron      12.0000000 magnetization      -0.0000014
 augmentation part       -0.0005653 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.65441640
  -Hartree energ DENC   =      -526.15537833
  -exchange      EXHF   =        26.62618941
  -V(xc)+E(xc)   XCENC  =       -66.84829048
  PAW double counting   =     81248.09899451   -81167.34058733
  entropy T*S    EENTRO =        -0.00187096
  eigenvalues    EBANDS =       -34.88822260
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94529645 eV

  energy without entropy =      -10.94342549  energy(sigma->0) =      -10.94467279
  exchange ACFDT corr.  =        -0.00363792  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6445: real time      0.6501
    SETDIJ:  cpu time      1.2217: real time      1.2270
    TRIAL :  cpu time    324.8985: real time    327.5674
    CORREC:  cpu time      0.0030: real time      0.0031
    CHARGE:  cpu time      0.2032: real time      0.2049
    --------------------------------------------
      LOOP:  cpu time    326.9714: real time    329.6530

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3311260E-03  (-0.2439366E-03)
 number of electron      12.0000000 magnetization      -0.0000015
 augmentation part       -0.0005515 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.65441640
  -Hartree energ DENC   =      -526.05265325
  -exchange      EXHF   =        26.62601940
  -V(xc)+E(xc)   XCENC  =       -66.84836465
  PAW double counting   =     81251.81253992   -81171.05401287
  entropy T*S    EENTRO =        -0.00188105
  eigenvalues    EBANDS =       -34.99113473
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94562757 eV

  energy without entropy =      -10.94374652  energy(sigma->0) =      -10.94500056
  exchange ACFDT corr.  =        -0.00365587  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6441: real time      0.6498
    SETDIJ:  cpu time      1.2201: real time      1.2253
    TRIAL :  cpu time    324.3180: real time    326.9755
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2032: real time      0.2050
    --------------------------------------------
      LOOP:  cpu time    326.3890: real time    329.0593

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1951808E-03  (-0.1446978E-03)
 number of electron      12.0000000 magnetization      -0.0000016
 augmentation part       -0.0005421 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.65441640
  -Hartree energ DENC   =      -525.97810902
  -exchange      EXHF   =        26.62563348
  -V(xc)+E(xc)   XCENC  =       -66.84850918
  PAW double counting   =     81255.12184993   -81174.36326230
  entropy T*S    EENTRO =        -0.00187688
  eigenvalues    EBANDS =       -35.06539416
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94582275 eV

  energy without entropy =      -10.94394587  energy(sigma->0) =      -10.94519713
  exchange ACFDT corr.  =        -0.00366530  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6441: real time      0.6497
    SETDIJ:  cpu time      1.2204: real time      1.2258
    TRIAL :  cpu time    324.9122: real time    327.5783
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2036: real time      0.2053
    --------------------------------------------
      LOOP:  cpu time    326.9838: real time    329.6628

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1197527E-03  (-0.9220720E-04)
 number of electron      12.0000000 magnetization      -0.0000016
 augmentation part       -0.0005363 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.65441640
  -Hartree energ DENC   =      -525.97677422
  -exchange      EXHF   =        26.62546283
  -V(xc)+E(xc)   XCENC  =       -66.84858227
  PAW double counting   =     81257.83196405   -81177.07333375
  entropy T*S    EENTRO =        -0.00186745
  eigenvalues    EBANDS =       -35.06665182
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94594251 eV

  energy without entropy =      -10.94407505  energy(sigma->0) =      -10.94532002
  exchange ACFDT corr.  =        -0.00366116  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6445: real time      0.6502
    SETDIJ:  cpu time      1.2196: real time      1.2249
    TRIAL :  cpu time    324.7937: real time    327.4606
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2026: real time      0.2043
    --------------------------------------------
      LOOP:  cpu time    326.8639: real time    329.5437

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7499254E-04  (-0.5321091E-04)
 number of electron      12.0000000 magnetization      -0.0000016
 augmentation part       -0.0005322 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.65441640
  -Hartree energ DENC   =      -526.00460423
  -exchange      EXHF   =        26.62545544
  -V(xc)+E(xc)   XCENC  =       -66.84859854
  PAW double counting   =     81259.78515492   -81179.02648536
  entropy T*S    EENTRO =        -0.00186118
  eigenvalues    EBANDS =       -35.03892183
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94601750 eV

  energy without entropy =      -10.94415632  energy(sigma->0) =      -10.94539711
  exchange ACFDT corr.  =        -0.00365216  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   9)  ---------------------------------------


    POTLOK:  cpu time      0.6438: real time      0.6494
    SETDIJ:  cpu time      1.2372: real time      1.2425
    TRIAL :  cpu time    323.9189: real time    326.5891
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2027: real time      0.2045
    --------------------------------------------
      LOOP:  cpu time    326.0064: real time    328.6893

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4528619E-04  (-0.3610776E-04)
 number of electron      12.0000000 magnetization      -0.0000016
 augmentation part       -0.0005285 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.65441640
  -Hartree energ DENC   =      -526.01617447
  -exchange      EXHF   =        26.62545980
  -V(xc)+E(xc)   XCENC  =       -66.84860821
  PAW double counting   =     81261.79040956   -81181.03178399
  entropy T*S    EENTRO =        -0.00185922
  eigenvalues    EBANDS =       -35.02735385
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94606279 eV

  energy without entropy =      -10.94420356  energy(sigma->0) =      -10.94544304
  exchange ACFDT corr.  =        -0.00364635  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(  10)  ---------------------------------------


    POTLOK:  cpu time      0.6440: real time      0.6497
    SETDIJ:  cpu time      1.2343: real time      1.2396
    TRIAL :  cpu time    324.2460: real time    326.9106
    CORREC:  cpu time      0.0030: real time      0.0031
    CHARGE:  cpu time      0.2029: real time      0.2047
    --------------------------------------------
      LOOP:  cpu time    326.3311: real time    329.0084

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3114043E-04  (-0.2270255E-04)
 number of electron      12.0000000 magnetization      -0.0000016
 augmentation part       -0.0005245 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.65441640
  -Hartree energ DENC   =      -526.00618575
  -exchange      EXHF   =        26.62542794
  -V(xc)+E(xc)   XCENC  =       -66.84862647
  PAW double counting   =     81264.44540912   -81183.68678331
  entropy T*S    EENTRO =        -0.00185835
  eigenvalues    EBANDS =       -35.03732578
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94609393 eV

  energy without entropy =      -10.94423557  energy(sigma->0) =      -10.94547447
  exchange ACFDT corr.  =        -0.00364478  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(  11)  ---------------------------------------


    POTLOK:  cpu time      0.6439: real time      0.6496
    SETDIJ:  cpu time      1.2344: real time      1.2399
    TRIAL :  cpu time    323.9807: real time    326.6474
    CORREC:  cpu time      0.0030: real time      0.0030
    CHARGE:  cpu time      0.2034: real time      0.2052
    --------------------------------------------
      LOOP:  cpu time    326.0662: real time    328.7457

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1937620E-04  (-0.1371166E-04)
 number of electron      12.0000000 magnetization      -0.0000016
 augmentation part       -0.0005199 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.65441640
  -Hartree energ DENC   =      -525.99332985
  -exchange      EXHF   =        26.62540859
  -V(xc)+E(xc)   XCENC  =       -66.84863725
  PAW double counting   =     81268.24420741   -81187.48556498
  entropy T*S    EENTRO =        -0.00185608
  eigenvalues    EBANDS =       -35.05018842
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94611330 eV

  energy without entropy =      -10.94425722  energy(sigma->0) =      -10.94549461
  exchange ACFDT corr.  =        -0.00364422  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(  12)  ---------------------------------------


    POTLOK:  cpu time      0.6439: real time      0.6497
    SETDIJ:  cpu time      1.2319: real time      1.2373
    TRIAL :  cpu time    324.5929: real time    327.2756
    CORREC:  cpu time      0.0030: real time      0.0031
    CHARGE:  cpu time      0.2034: real time      0.2051
    --------------------------------------------
      LOOP:  cpu time    326.6756: real time    329.3712

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1171717E-04  (-0.8257708E-05)
 number of electron      12.0000000 magnetization      -0.0000016
 augmentation part       -0.0005155 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.65441640
  -Hartree energ DENC   =      -525.99100924
  -exchange      EXHF   =        26.62543898
  -V(xc)+E(xc)   XCENC  =       -66.84862860
  PAW double counting   =     81273.71672891   -81192.95807858
  entropy T*S    EENTRO =        -0.00185253
  eigenvalues    EBANDS =       -35.05256995
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94612502 eV

  energy without entropy =      -10.94427249  energy(sigma->0) =      -10.94550751
  exchange ACFDT corr.  =        -0.00364221  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(  13)  ---------------------------------------


    POTLOK:  cpu time      0.6427: real time      0.6491
    SETDIJ:  cpu time      1.2267: real time      1.2321
    TRIAL :  cpu time    324.9599: real time    327.6093
    CORREC:  cpu time      0.0030: real time      0.0031
    EDDIAG:  cpu time    325.1961: real time    327.9175
    CHARGE:  cpu time      0.2023: real time      0.2041
    --------------------------------------------
      LOOP:  cpu time    652.2315: real time    657.6159

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7069364E-05  (-0.5067006E-05)
 number of electron      12.0000000 magnetization      -0.0000015
 augmentation part       -0.0005118 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       294.65441640
  -Hartree energ DENC   =      -525.99750652
  -exchange      EXHF   =        26.62554120
  -V(xc)+E(xc)   XCENC  =       -66.84860855
  PAW double counting   =     81280.00892945   -81199.25031152
  entropy T*S    EENTRO =        -0.00184912
  eigenvalues    EBANDS =       -35.04612992
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94613209 eV

  energy without entropy =      -10.94428297  energy(sigma->0) =      -10.94551571
  exchange ACFDT corr.  =        -0.00363891  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9595


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4458       2 -70.3307       3 -70.3295       4 -70.4449
 
 
 
 E-fermi :   2.7044     XC(G=0):  -4.7626     alpha+bet : -8.1680

 Fermi energy:         2.7044140065

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4495      1.00000
      2     -10.0358      1.00000
      3      -8.0438      1.00000
      4      -5.1124      1.00000
      5      -1.8684      1.00000
      6       2.2436      1.00262
      7       4.5504     -0.00000
      8       6.5414     -0.00000
      9       6.7551     -0.00000
     10      10.8383      0.00000
     11      10.9164      0.00000
     12      15.4394      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2416      1.00000
      2      -9.8270      1.00000
      3      -7.8339      1.00000
      4      -4.8983      1.00000
      5      -1.6593      1.00000
      6       2.4464      1.03480
      7       4.7272     -0.00000
      8       6.7136     -0.00000
      9       6.9233     -0.00000
     10      10.9780      0.00000
     11      11.0324      0.00000
     12      12.5462      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2416      1.00000
      2      -9.8270      1.00000
      3      -7.8339      1.00000
      4      -4.8983      1.00000
      5      -1.6593      1.00000
      6       2.4464      1.03480
      7       4.7272     -0.00000
      8       6.7136     -0.00000
      9       6.9233     -0.00000
     10      10.9780      0.00000
     11      11.0324      0.00000
     12      12.5462      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2416      1.00000
      2      -9.8270      1.00000
      3      -7.8339      1.00000
      4      -4.8983      1.00000
      5      -1.6593      1.00000
      6       2.4464      1.03480
      7       4.7272     -0.00000
      8       6.7136     -0.00000
      9       6.9233     -0.00000
     10      10.9780      0.00000
     11      11.0324      0.00000
     12      12.5462      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6178      1.00000
      2      -9.2005      1.00000
      3      -7.2041      1.00000
      4      -4.2573      1.00000
      5      -1.0345      1.00000
      6       3.0296     -0.02199
      7       5.2457     -0.00000
      8       7.1955     -0.00000
      9       7.3879     -0.00000
     10       9.0335      0.00000
     11      10.0468      0.00000
     12      11.4423      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.6178      1.00000
      2      -9.2005      1.00000
      3      -7.2041      1.00000
      4      -4.2573      1.00000
      5      -1.0345      1.00000
      6       3.0296     -0.02199
      7       5.2457     -0.00000
      8       7.1955     -0.00000
      9       7.3879     -0.00000
     10       9.0335      0.00000
     11      10.0468      0.00000
     12      11.4423      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.6178      1.00000
      2      -9.2005      1.00000
      3      -7.2041      1.00000
      4      -4.2573      1.00000
      5      -1.0345      1.00000
      6       3.0296     -0.02199
      7       5.2457     -0.00000
      8       7.1955     -0.00000
      9       7.3879     -0.00000
     10       9.0335      0.00000
     11      10.0468      0.00000
     12      11.4423      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5776      1.00000
      2      -8.1550      1.00000
      3      -6.1535      1.00000
      4      -3.1939      1.00000
      5      -0.0057      1.00000
      6       3.8525     -0.00000
      7       5.3405     -0.00000
      8       6.2520     -0.00000
      9       6.7229     -0.00000
     10       8.1046     -0.00000
     11       8.2448      0.00000
     12       8.6340      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5776      1.00000
      2      -8.1550      1.00000
      3      -6.1535      1.00000
      4      -3.1939      1.00000
      5      -0.0057      1.00000
      6       3.8525     -0.00000
      7       5.3405     -0.00000
      8       6.2520     -0.00000
      9       6.7229     -0.00000
     10       8.1046     -0.00000
     11       8.2448      0.00000
     12       8.6340      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5776      1.00000
      2      -8.1550      1.00000
      3      -6.1535      1.00000
      4      -3.1939      1.00000
      5      -0.0057      1.00000
      6       3.8525     -0.00000
      7       5.3405     -0.00000
      8       6.2520     -0.00000
      9       6.7229     -0.00000
     10       8.1046     -0.00000
     11       8.2448      0.00000
     12       8.6340      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1191      1.00000
      2      -6.6883      1.00000
      3      -4.6825      1.00000
      4      -1.7316      1.00000
      5       1.2052      1.00000
      6       2.1205      1.00015
      7       3.4394     -0.00000
      8       5.2378     -0.00000
      9       5.4868     -0.00000
     10       7.4027     -0.00000
     11       7.9475     -0.00000
     12       9.2765      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1191      1.00000
      2      -6.6883      1.00000
      3      -4.6825      1.00000
      4      -1.7316      1.00000
      5       1.2052      1.00000
      6       2.1205      1.00015
      7       3.4394     -0.00000
      8       5.2378     -0.00000
      9       5.4868     -0.00000
     10       7.4027     -0.00000
     11       7.9475     -0.00000
     12       9.2766      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1191      1.00000
      2      -6.6883      1.00000
      3      -4.6825      1.00000
      4      -1.7316      1.00000
      5       1.2052      1.00000
      6       2.1205      1.00015
      7       3.4394     -0.00000
      8       5.2378     -0.00000
      9       5.4868     -0.00000
     10       7.4027     -0.00000
     11       7.9475     -0.00000
     12       9.2765      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.2387      1.00000
      2      -4.8003      1.00000
      3      -2.8121      1.00000
      4      -1.2825      1.00000
      5      -0.1834      1.00000
      6       0.7527      1.00000
      7       2.3730      1.02045
      8       3.4106     -0.00000
      9       5.1624     -0.00000
     10       7.0031     -0.00000
     11       7.9163     -0.00000
     12       8.9458      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.2387      1.00000
      2      -4.8003      1.00000
      3      -2.8121      1.00000
      4      -1.2825      1.00000
      5      -0.1834      1.00000
      6       0.7527      1.00000
      7       2.3730      1.02045
      8       3.4106     -0.00000
      9       5.1624     -0.00000
     10       7.0031     -0.00000
     11       7.9163     -0.00000
     12       8.9458      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.2387      1.00000
      2      -4.8003      1.00000
      3      -2.8121      1.00000
      4      -1.2825      1.00000
      5      -0.1834      1.00000
      6       0.7527      1.00000
      7       2.3730      1.02045
      8       3.4106     -0.00000
      9       5.1624     -0.00000
     10       7.0031     -0.00000
     11       7.9163     -0.00000
     12       8.9458      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9554      1.00000
      2      -3.9203      1.00000
      3      -2.5561      1.00000
      4      -2.4962      1.00000
      5      -0.8386      1.00000
      6       0.0293      1.00000
      7       2.4561      1.03541
      8       2.8485      0.03430
      9       5.2842     -0.00000
     10       5.7529     -0.00000
     11       8.6068      0.00000
     12       9.0949      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9554      1.00000
      2      -3.9203      1.00000
      3      -2.5561      1.00000
      4      -2.4962      1.00000
      5      -0.8386      1.00000
      6       0.0293      1.00000
      7       2.4561      1.03541
      8       2.8485      0.03430
      9       5.2842     -0.00000
     10       5.7529     -0.00000
     11       8.6068      0.00000
     12       9.0949      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9554      1.00000
      2      -3.9203      1.00000
      3      -2.5561      1.00000
      4      -2.4962      1.00000
      5      -0.8386      1.00000
      6       0.0293      1.00000
      7       2.4561      1.03541
      8       2.8485      0.03430
      9       5.2842     -0.00000
     10       5.7529     -0.00000
     11       8.6068      0.00000
     12       9.0949      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.8258      1.00000
      2      -9.4094      1.00000
      3      -7.4141      1.00000
      4      -4.4708      1.00000
      5      -1.2423      1.00000
      6       2.8397      0.04965
      7       5.0759     -0.00000
      8       7.0499     -0.00000
      9       7.2465     -0.00000
     10      10.6730      0.00000
     11      10.7328      0.00000
     12      11.4191      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.8258      1.00000
      2      -9.4094      1.00000
      3      -7.4141      1.00000
      4      -4.4708      1.00000
      5      -1.2423      1.00000
      6       2.8397      0.04965
      7       5.0759     -0.00000
      8       7.0499     -0.00000
      9       7.2465     -0.00000
     10      10.6729      0.00000
     11      10.7329      0.00000
     12      11.4221      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.8258      1.00000
      2      -9.4094      1.00000
      3      -7.4141      1.00000
      4      -4.4708      1.00000
      5      -1.2423      1.00000
      6       2.8397      0.04965
      7       5.0759     -0.00000
      8       7.0499     -0.00000
      9       7.2465     -0.00000
     10      10.6729      0.00000
     11      10.7329      0.00000
     12      11.4176      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9939      1.00000
      2      -8.5734      1.00000
      3      -6.5739      1.00000
      4      -3.6183      1.00000
      5      -0.4138      1.00000
      6       3.5746     -0.00000
      7       5.7260     -0.00000
      8       7.0982     -0.00000
      9       7.7466     -0.00000
     10       8.1688      0.00000
     11       8.5145      0.00000
     12       9.4960      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9939      1.00000
      2      -8.5734      1.00000
      3      -6.5739      1.00000
      4      -3.6183      1.00000
      5      -0.4138      1.00000
      6       3.5746     -0.00000
      7       5.7260     -0.00000
      8       7.0982     -0.00000
      9       7.7466     -0.00000
     10       8.1688      0.00000
     11       8.5145      0.00000
     12       9.4960      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9939      1.00000
      2      -8.5734      1.00000
      3      -6.5739      1.00000
      4      -3.6183      1.00000
      5      -0.4138      1.00000
      6       3.5746     -0.00000
      7       5.7260     -0.00000
      8       7.0982     -0.00000
      9       7.7466     -0.00000
     10       8.1688      0.00000
     11       8.5145      0.00000
     12       9.4960      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9939      1.00000
      2      -8.5734      1.00000
      3      -6.5739      1.00000
      4      -3.6183      1.00000
      5      -0.4138      1.00000
      6       3.5746     -0.00000
      7       5.7260     -0.00000
      8       7.0982     -0.00000
      9       7.7466     -0.00000
     10       8.1688      0.00000
     11       8.5145      0.00000
     12       9.4960      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9939      1.00000
      2      -8.5734      1.00000
      3      -6.5739      1.00000
      4      -3.6183      1.00000
      5      -0.4138      1.00000
      6       3.5746     -0.00000
      7       5.7260     -0.00000
      8       7.0982     -0.00000
      9       7.7466     -0.00000
     10       8.1688      0.00000
     11       8.5145      0.00000
     12       9.4960      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9939      1.00000
      2      -8.5734      1.00000
      3      -6.5739      1.00000
      4      -3.6183      1.00000
      5      -0.4138      1.00000
      6       3.5746     -0.00000
      7       5.7260     -0.00000
      8       7.0982     -0.00000
      9       7.7466     -0.00000
     10       8.1688      0.00000
     11       8.5145      0.00000
     12       9.4960      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7446      1.00000
      2      -7.3173      1.00000
      3      -5.3125      1.00000
      4      -2.3503      1.00000
      5       0.7903      1.00000
      6       3.5797     -0.00000
      7       4.7720     -0.00000
      8       5.3630     -0.00000
      9       6.7275     -0.00000
     10       7.0821     -0.00000
     11       8.1481     -0.00000
     12       8.9064      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7446      1.00000
      2      -7.3173      1.00000
      3      -5.3125      1.00000
      4      -2.3503      1.00000
      5       0.7903      1.00000
      6       3.5797     -0.00000
      7       4.7720     -0.00000
      8       5.3630     -0.00000
      9       6.7275     -0.00000
     10       7.0821     -0.00000
     11       8.1481     -0.00000
     12       8.9064      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7446      1.00000
      2      -7.3173      1.00000
      3      -5.3125      1.00000
      4      -2.3503      1.00000
      5       0.7903      1.00000
      6       3.5797     -0.00000
      7       4.7720     -0.00000
      8       5.3630     -0.00000
      9       6.7275     -0.00000
     10       7.0821     -0.00000
     11       8.1481     -0.00000
     12       8.9064      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7446      1.00000
      2      -7.3173      1.00000
      3      -5.3125      1.00000
      4      -2.3503      1.00000
      5       0.7903      1.00000
      6       3.5797     -0.00000
      7       4.7720     -0.00000
      8       5.3630     -0.00000
      9       6.7275     -0.00000
     10       7.0821     -0.00000
     11       8.1481     -0.00000
     12       8.9064      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7446      1.00000
      2      -7.3173      1.00000
      3      -5.3125      1.00000
      4      -2.3503      1.00000
      5       0.7903      1.00000
      6       3.5797     -0.00000
      7       4.7720     -0.00000
      8       5.3630     -0.00000
      9       6.7275     -0.00000
     10       7.0821     -0.00000
     11       8.1481     -0.00000
     12       8.9064      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7446      1.00000
      2      -7.3173      1.00000
      3      -5.3125      1.00000
      4      -2.3503      1.00000
      5       0.7903      1.00000
      6       3.5797     -0.00000
      7       4.7720     -0.00000
      8       5.3630     -0.00000
      9       6.7275     -0.00000
     10       7.0821     -0.00000
     11       8.1481     -0.00000
     12       8.9064      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0752      1.00000
      2      -5.6390      1.00000
      3      -3.6357      1.00000
      4      -0.7676      1.00000
      5       0.4480      1.00000
      6       1.9091      1.00000
      7       2.7209      0.43126
      8       3.9410     -0.00000
      9       6.1041     -0.00000
     10       6.6948     -0.00000
     11       7.5820     -0.00000
     12       8.3276      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0752      1.00000
      2      -5.6390      1.00000
      3      -3.6357      1.00000
      4      -0.7676      1.00000
      5       0.4480      1.00000
      6       1.9091      1.00000
      7       2.7209      0.43126
      8       3.9410     -0.00000
      9       6.1041     -0.00000
     10       6.6948     -0.00000
     11       7.5820     -0.00000
     12       8.3276      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0752      1.00000
      2      -5.6390      1.00000
      3      -3.6357      1.00000
      4      -0.7676      1.00000
      5       0.4480      1.00000
      6       1.9091      1.00000
      7       2.7209      0.43126
      8       3.9410     -0.00000
      9       6.1041     -0.00000
     10       6.6948     -0.00000
     11       7.5820     -0.00000
     12       8.3276      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0752      1.00000
      2      -5.6390      1.00000
      3      -3.6357      1.00000
      4      -0.7676      1.00000
      5       0.4480      1.00000
      6       1.9091      1.00000
      7       2.7209      0.43126
      8       3.9410     -0.00000
      9       6.1041     -0.00000
     10       6.6948     -0.00000
     11       7.5820     -0.00000
     12       8.3276      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0752      1.00000
      2      -5.6390      1.00000
      3      -3.6357      1.00000
      4      -0.7676      1.00000
      5       0.4480      1.00000
      6       1.9091      1.00000
      7       2.7209      0.43126
      8       3.9410     -0.00000
      9       6.1041     -0.00000
     10       6.6948     -0.00000
     11       7.5820     -0.00000
     12       8.3276      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0752      1.00000
      2      -5.6390      1.00000
      3      -3.6357      1.00000
      4      -0.7676      1.00000
      5       0.4480      1.00000
      6       1.9091      1.00000
      7       2.7209      0.43126
      8       3.9410     -0.00000
      9       6.1041     -0.00000
     10       6.6948     -0.00000
     11       7.5820     -0.00000
     12       8.3276      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9831      1.00000
      2      -3.5467      1.00000
      3      -2.4835      1.00000
      4      -1.6856      1.00000
      5      -0.9401      1.00000
      6       0.9802      1.00000
      7       1.7781      1.00000
      8       3.9885     -0.00000
      9       4.5371     -0.00000
     10       6.7194     -0.00000
     11       7.1361     -0.00000
     12       8.0943     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9831      1.00000
      2      -3.5467      1.00000
      3      -2.4835      1.00000
      4      -1.6856      1.00000
      5      -0.9401      1.00000
      6       0.9802      1.00000
      7       1.7781      1.00000
      8       3.9885     -0.00000
      9       4.5371     -0.00000
     10       6.7194     -0.00000
     11       7.1361     -0.00000
     12       8.0943     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9831      1.00000
      2      -3.5467      1.00000
      3      -2.4835      1.00000
      4      -1.6856      1.00000
      5      -0.9401      1.00000
      6       0.9802      1.00000
      7       1.7781      1.00000
      8       3.9885     -0.00000
      9       4.5371     -0.00000
     10       6.7194     -0.00000
     11       7.1361     -0.00000
     12       8.0943     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9831      1.00000
      2      -3.5467      1.00000
      3      -2.4835      1.00000
      4      -1.6856      1.00000
      5      -0.9401      1.00000
      6       0.9802      1.00000
      7       1.7781      1.00000
      8       3.9885     -0.00000
      9       4.5371     -0.00000
     10       6.7194     -0.00000
     11       7.1361     -0.00000
     12       8.0943     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9831      1.00000
      2      -3.5467      1.00000
      3      -2.4835      1.00000
      4      -1.6856      1.00000
      5      -0.9401      1.00000
      6       0.9802      1.00000
      7       1.7781      1.00000
      8       3.9885     -0.00000
      9       4.5371     -0.00000
     10       6.7194     -0.00000
     11       7.1361     -0.00000
     12       8.0943     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9831      1.00000
      2      -3.5467      1.00000
      3      -2.4835      1.00000
      4      -1.6856      1.00000
      5      -0.9401      1.00000
      6       0.9802      1.00000
      7       1.7781      1.00000
      8       3.9885     -0.00000
      9       4.5371     -0.00000
     10       6.7194     -0.00000
     11       7.1361     -0.00000
     12       8.0943     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9530      1.00000
      2      -7.5268      1.00000
      3      -5.5227      1.00000
      4      -2.5593      1.00000
      5       0.6033      1.00000
      6       4.3202     -0.00000
      7       5.6633     -0.00000
      8       6.1216     -0.00000
      9       6.8419     -0.00000
     10       7.1610     -0.00000
     11       7.3044     -0.00000
     12       8.7076      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.9530      1.00000
      2      -7.5268      1.00000
      3      -5.5227      1.00000
      4      -2.5593      1.00000
      5       0.6033      1.00000
      6       4.3202     -0.00000
      7       5.6633     -0.00000
      8       6.1216     -0.00000
      9       6.8419     -0.00000
     10       7.1610     -0.00000
     11       7.3044     -0.00000
     12       8.7076      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9530      1.00000
      2      -7.5268      1.00000
      3      -5.5227      1.00000
      4      -2.5593      1.00000
      5       0.6033      1.00000
      6       4.3202     -0.00000
      7       5.6633     -0.00000
      8       6.1216     -0.00000
      9       6.8419     -0.00000
     10       7.1610     -0.00000
     11       7.3044     -0.00000
     12       8.7076      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4931      1.00000
      2      -6.0587      1.00000
      3      -4.0525      1.00000
      4      -1.1110      1.00000
      5       1.7872      1.00000
      6       2.7069      0.48803
      7       4.0093     -0.00000
      8       4.7420     -0.00000
      9       5.6657     -0.00000
     10       5.9937     -0.00000
     11       6.6713     -0.00000
     12       7.7951     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4931      1.00000
      2      -6.0587      1.00000
      3      -4.0525      1.00000
      4      -1.1110      1.00000
      5       1.7872      1.00000
      6       2.7069      0.48803
      7       4.0093     -0.00000
      8       4.7420     -0.00000
      9       5.6657     -0.00000
     10       5.9937     -0.00000
     11       6.6713     -0.00000
     12       7.7951     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4931      1.00000
      2      -6.0587      1.00000
      3      -4.0525      1.00000
      4      -1.1110      1.00000
      5       1.7872      1.00000
      6       2.7069      0.48803
      7       4.0093     -0.00000
      8       4.7420     -0.00000
      9       5.6657     -0.00000
     10       5.9937     -0.00000
     11       6.6713     -0.00000
     12       7.7951     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4931      1.00000
      2      -6.0587      1.00000
      3      -4.0525      1.00000
      4      -1.1110      1.00000
      5       1.7872      1.00000
      6       2.7069      0.48803
      7       4.0093     -0.00000
      8       4.7420     -0.00000
      9       5.6657     -0.00000
     10       5.9937     -0.00000
     11       6.6713     -0.00000
     12       7.7951     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4931      1.00000
      2      -6.0587      1.00000
      3      -4.0525      1.00000
      4      -1.1110      1.00000
      5       1.7872      1.00000
      6       2.7069      0.48803
      7       4.0093     -0.00000
      8       4.7420     -0.00000
      9       5.6657     -0.00000
     10       5.9937     -0.00000
     11       6.6713     -0.00000
     12       7.7951     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4931      1.00000
      2      -6.0587      1.00000
      3      -4.0525      1.00000
      4      -1.1110      1.00000
      5       1.7872      1.00000
      6       2.7069      0.48803
      7       4.0093     -0.00000
      8       4.7420     -0.00000
      9       5.6657     -0.00000
     10       5.9937     -0.00000
     11       6.6713     -0.00000
     12       7.7951     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.6111      1.00000
      2      -4.1705      1.00000
      3      -2.1897      1.00000
      4      -0.6669      1.00000
      5       0.4159      1.00000
      6       1.3468      1.00000
      7       2.9187     -0.03104
      8       3.7546     -0.00000
      9       4.4317     -0.00000
     10       5.4382     -0.00000
     11       6.2262     -0.00000
     12       7.6527     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6111      1.00000
      2      -4.1705      1.00000
      3      -2.1897      1.00000
      4      -0.6669      1.00000
      5       0.4159      1.00000
      6       1.3468      1.00000
      7       2.9187     -0.03104
      8       3.7546     -0.00000
      9       4.4317     -0.00000
     10       5.4382     -0.00000
     11       6.2262     -0.00000
     12       7.6529     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.6111      1.00000
      2      -4.1705      1.00000
      3      -2.1897      1.00000
      4      -0.6669      1.00000
      5       0.4159      1.00000
      6       1.3468      1.00000
      7       2.9187     -0.03104
      8       3.7546     -0.00000
      9       4.4317     -0.00000
     10       5.4382     -0.00000
     11       6.2262     -0.00000
     12       7.6531     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.6111      1.00000
      2      -4.1705      1.00000
      3      -2.1897      1.00000
      4      -0.6669      1.00000
      5       0.4159      1.00000
      6       1.3468      1.00000
      7       2.9187     -0.03104
      8       3.7546     -0.00000
      9       4.4317     -0.00000
     10       5.4382     -0.00000
     11       6.2262     -0.00000
     12       7.6531     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6111      1.00000
      2      -4.1705      1.00000
      3      -2.1897      1.00000
      4      -0.6669      1.00000
      5       0.4159      1.00000
      6       1.3468      1.00000
      7       2.9187     -0.03104
      8       3.7546     -0.00000
      9       4.4317     -0.00000
     10       5.4382     -0.00000
     11       6.2262     -0.00000
     12       7.6529     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.6111      1.00000
      2      -4.1705      1.00000
      3      -2.1897      1.00000
      4      -0.6669      1.00000
      5       0.4159      1.00000
      6       1.3468      1.00000
      7       2.9187     -0.03104
      8       3.7546     -0.00000
      9       4.4317     -0.00000
     10       5.4382     -0.00000
     11       6.2262     -0.00000
     12       7.6531     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.3312      1.00000
      2      -3.2906      1.00000
      3      -1.9241      1.00000
      4      -1.8828      1.00000
      5      -0.2402      1.00000
      6       0.6503      1.00000
      7       2.9396     -0.03506
      8       3.1679     -0.00253
      9       4.2778     -0.00000
     10       5.6067     -0.00000
     11       6.0008     -0.00000
     12       6.4897     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.3312      1.00000
      2      -3.2906      1.00000
      3      -1.9241      1.00000
      4      -1.8828      1.00000
      5      -0.2402      1.00000
      6       0.6503      1.00000
      7       2.9396     -0.03506
      8       3.1679     -0.00253
      9       4.2778     -0.00000
     10       5.6067     -0.00000
     11       6.0008     -0.00000
     12       6.4897     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.3312      1.00000
      2      -3.2906      1.00000
      3      -1.9241      1.00000
      4      -1.8828      1.00000
      5      -0.2402      1.00000
      6       0.6503      1.00000
      7       2.9396     -0.03506
      8       3.1679     -0.00253
      9       4.2778     -0.00000
     10       5.6067     -0.00000
     11       6.0008     -0.00000
     12       6.4897     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.8206      1.00000
      2      -4.3796      1.00000
      3      -2.3875      1.00000
      4       0.3766      1.00000
      5       1.4968      1.00000
      6       1.7896      1.00000
      7       2.9760     -0.03320
      8       3.2677     -0.00025
      9       4.0473     -0.00000
     10       4.7821     -0.00000
     11       5.6197     -0.00000
     12       7.3938     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.8206      1.00000
      2      -4.3796      1.00000
      3      -2.3875      1.00000
      4       0.3766      1.00000
      5       1.4968      1.00000
      6       1.7896      1.00000
      7       2.9760     -0.03320
      8       3.2677     -0.00025
      9       4.0473     -0.00000
     10       4.7821     -0.00000
     11       5.6197     -0.00000
     12       7.3938     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.8206      1.00000
      2      -4.3796      1.00000
      3      -2.3875      1.00000
      4       0.3766      1.00000
      5       1.4968      1.00000
      6       1.7896      1.00000
      7       2.9760     -0.03320
      8       3.2677     -0.00025
      9       4.0473     -0.00000
     10       4.7821     -0.00000
     11       5.6197     -0.00000
     12       7.3938     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7277      1.00000
      2      -2.2963      1.00000
      3      -1.2387      1.00000
      4      -0.4816      1.00000
      5       0.2787      1.00000
      6       1.1576      1.00000
      7       2.1169      1.00013
      8       2.2812      1.00539
      9       3.5704     -0.00000
     10       4.8075     -0.00000
     11       5.5398     -0.00000
     12       5.7906     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.7277      1.00000
      2      -2.2963      1.00000
      3      -1.2387      1.00000
      4      -0.4816      1.00000
      5       0.2787      1.00000
      6       1.1576      1.00000
      7       2.1169      1.00013
      8       2.2812      1.00539
      9       3.5704     -0.00000
     10       4.8075     -0.00000
     11       5.5398     -0.00000
     12       5.7906     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7277      1.00000
      2      -2.2963      1.00000
      3      -1.2387      1.00000
      4      -0.4816      1.00000
      5       0.2787      1.00000
      6       1.1576      1.00000
      7       2.1169      1.00013
      8       2.2812      1.00539
      9       3.5704     -0.00000
     10       4.8075     -0.00000
     11       5.5398     -0.00000
     12       5.7906     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7277      1.00000
      2      -2.2963      1.00000
      3      -1.2387      1.00000
      4      -0.4816      1.00000
      5       0.2787      1.00000
      6       1.1576      1.00000
      7       2.1169      1.00013
      8       2.2812      1.00539
      9       3.5704     -0.00000
     10       4.8075     -0.00000
     11       5.5398     -0.00000
     12       5.7906     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.7277      1.00000
      2      -2.2963      1.00000
      3      -1.2387      1.00000
      4      -0.4816      1.00000
      5       0.2787      1.00000
      6       1.1576      1.00000
      7       2.1169      1.00013
      8       2.2812      1.00539
      9       3.5704     -0.00000
     10       4.8075     -0.00000
     11       5.5398     -0.00000
     12       5.7906     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7277      1.00000
      2      -2.2963      1.00000
      3      -1.2387      1.00000
      4      -0.4816      1.00000
      5       0.2787      1.00000
      6       1.1576      1.00000
      7       2.1169      1.00013
      8       2.2812      1.00539
      9       3.5704     -0.00000
     10       4.8075     -0.00000
     11       5.5398     -0.00000
     12       5.7906     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4901      1.00000
      2      -1.4163      1.00000
      3      -1.4161      1.00000
      4      -0.1065      1.00000
      5      -0.1042      1.00000
      6      -0.0585      1.00000
      7       1.6467      1.00000
      8       1.6473      1.00000
      9       3.1365     -0.00460
     10       4.9602     -0.00000
     11       5.3694     -0.00000
     12       5.3700     -0.00000
 Fermi energy:         2.7044140065

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4495      1.00000
      2     -10.0358      1.00000
      3      -8.0438      1.00000
      4      -5.1124      1.00000
      5      -1.8684      1.00000
      6       2.2436      1.00262
      7       4.5504     -0.00000
      8       6.5414     -0.00000
      9       6.7551     -0.00000
     10      10.8383      0.00000
     11      10.9164      0.00000
     12      15.4380      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2416      1.00000
      2      -9.8270      1.00000
      3      -7.8339      1.00000
      4      -4.8983      1.00000
      5      -1.6593      1.00000
      6       2.4464      1.03480
      7       4.7272     -0.00000
      8       6.7136     -0.00000
      9       6.9233     -0.00000
     10      10.9780      0.00000
     11      11.0324      0.00000
     12      12.5462      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2416      1.00000
      2      -9.8270      1.00000
      3      -7.8339      1.00000
      4      -4.8983      1.00000
      5      -1.6593      1.00000
      6       2.4464      1.03480
      7       4.7272     -0.00000
      8       6.7136     -0.00000
      9       6.9233     -0.00000
     10      10.9780      0.00000
     11      11.0324      0.00000
     12      12.5462      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2416      1.00000
      2      -9.8270      1.00000
      3      -7.8339      1.00000
      4      -4.8983      1.00000
      5      -1.6593      1.00000
      6       2.4464      1.03480
      7       4.7272     -0.00000
      8       6.7136     -0.00000
      9       6.9233     -0.00000
     10      10.9780      0.00000
     11      11.0324      0.00000
     12      12.5462      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6178      1.00000
      2      -9.2005      1.00000
      3      -7.2041      1.00000
      4      -4.2573      1.00000
      5      -1.0345      1.00000
      6       3.0296     -0.02199
      7       5.2457     -0.00000
      8       7.1955     -0.00000
      9       7.3879     -0.00000
     10       9.0335      0.00000
     11      10.0468      0.00000
     12      11.4423      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.6178      1.00000
      2      -9.2005      1.00000
      3      -7.2041      1.00000
      4      -4.2573      1.00000
      5      -1.0345      1.00000
      6       3.0296     -0.02199
      7       5.2457     -0.00000
      8       7.1955     -0.00000
      9       7.3879     -0.00000
     10       9.0335      0.00000
     11      10.0468      0.00000
     12      11.4423      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.6178      1.00000
      2      -9.2005      1.00000
      3      -7.2041      1.00000
      4      -4.2573      1.00000
      5      -1.0345      1.00000
      6       3.0296     -0.02199
      7       5.2457     -0.00000
      8       7.1955     -0.00000
      9       7.3879     -0.00000
     10       9.0335      0.00000
     11      10.0468      0.00000
     12      11.4423      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5776      1.00000
      2      -8.1550      1.00000
      3      -6.1535      1.00000
      4      -3.1939      1.00000
      5      -0.0057      1.00000
      6       3.8525     -0.00000
      7       5.3405     -0.00000
      8       6.2520     -0.00000
      9       6.7229     -0.00000
     10       8.1046     -0.00000
     11       8.2448      0.00000
     12       8.6340      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5776      1.00000
      2      -8.1550      1.00000
      3      -6.1535      1.00000
      4      -3.1939      1.00000
      5      -0.0057      1.00000
      6       3.8525     -0.00000
      7       5.3405     -0.00000
      8       6.2520     -0.00000
      9       6.7229     -0.00000
     10       8.1046     -0.00000
     11       8.2448      0.00000
     12       8.6340      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5776      1.00000
      2      -8.1550      1.00000
      3      -6.1535      1.00000
      4      -3.1939      1.00000
      5      -0.0057      1.00000
      6       3.8525     -0.00000
      7       5.3405     -0.00000
      8       6.2520     -0.00000
      9       6.7229     -0.00000
     10       8.1046     -0.00000
     11       8.2448      0.00000
     12       8.6340      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1191      1.00000
      2      -6.6883      1.00000
      3      -4.6825      1.00000
      4      -1.7316      1.00000
      5       1.2052      1.00000
      6       2.1205      1.00015
      7       3.4394     -0.00000
      8       5.2378     -0.00000
      9       5.4868     -0.00000
     10       7.4027     -0.00000
     11       7.9475     -0.00000
     12       9.2765      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1191      1.00000
      2      -6.6883      1.00000
      3      -4.6825      1.00000
      4      -1.7316      1.00000
      5       1.2052      1.00000
      6       2.1205      1.00015
      7       3.4394     -0.00000
      8       5.2378     -0.00000
      9       5.4868     -0.00000
     10       7.4027     -0.00000
     11       7.9475     -0.00000
     12       9.2765      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1191      1.00000
      2      -6.6883      1.00000
      3      -4.6825      1.00000
      4      -1.7316      1.00000
      5       1.2052      1.00000
      6       2.1205      1.00015
      7       3.4394     -0.00000
      8       5.2378     -0.00000
      9       5.4868     -0.00000
     10       7.4027     -0.00000
     11       7.9475     -0.00000
     12       9.2765      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.2387      1.00000
      2      -4.8003      1.00000
      3      -2.8121      1.00000
      4      -1.2825      1.00000
      5      -0.1834      1.00000
      6       0.7527      1.00000
      7       2.3730      1.02045
      8       3.4106     -0.00000
      9       5.1624     -0.00000
     10       7.0031     -0.00000
     11       7.9163     -0.00000
     12       8.9458      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.2387      1.00000
      2      -4.8003      1.00000
      3      -2.8121      1.00000
      4      -1.2825      1.00000
      5      -0.1834      1.00000
      6       0.7527      1.00000
      7       2.3730      1.02045
      8       3.4106     -0.00000
      9       5.1624     -0.00000
     10       7.0031     -0.00000
     11       7.9163     -0.00000
     12       8.9458      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.2387      1.00000
      2      -4.8003      1.00000
      3      -2.8121      1.00000
      4      -1.2825      1.00000
      5      -0.1834      1.00000
      6       0.7527      1.00000
      7       2.3730      1.02045
      8       3.4106     -0.00000
      9       5.1624     -0.00000
     10       7.0031     -0.00000
     11       7.9163     -0.00000
     12       8.9458      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9554      1.00000
      2      -3.9203      1.00000
      3      -2.5561      1.00000
      4      -2.4962      1.00000
      5      -0.8386      1.00000
      6       0.0293      1.00000
      7       2.4561      1.03541
      8       2.8485      0.03430
      9       5.2842     -0.00000
     10       5.7529     -0.00000
     11       8.6068      0.00000
     12       9.0949      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9554      1.00000
      2      -3.9203      1.00000
      3      -2.5561      1.00000
      4      -2.4962      1.00000
      5      -0.8386      1.00000
      6       0.0293      1.00000
      7       2.4561      1.03541
      8       2.8485      0.03431
      9       5.2842     -0.00000
     10       5.7529     -0.00000
     11       8.6068      0.00000
     12       9.0949      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9554      1.00000
      2      -3.9203      1.00000
      3      -2.5561      1.00000
      4      -2.4962      1.00000
      5      -0.8386      1.00000
      6       0.0293      1.00000
      7       2.4561      1.03541
      8       2.8485      0.03430
      9       5.2842     -0.00000
     10       5.7529     -0.00000
     11       8.6068      0.00000
     12       9.0949      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.8258      1.00000
      2      -9.4094      1.00000
      3      -7.4141      1.00000
      4      -4.4708      1.00000
      5      -1.2423      1.00000
      6       2.8397      0.04965
      7       5.0759     -0.00000
      8       7.0499     -0.00000
      9       7.2465     -0.00000
     10      10.6730      0.00000
     11      10.7328      0.00000
     12      11.4209      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.8258      1.00000
      2      -9.4094      1.00000
      3      -7.4141      1.00000
      4      -4.4708      1.00000
      5      -1.2423      1.00000
      6       2.8397      0.04965
      7       5.0759     -0.00000
      8       7.0499     -0.00000
      9       7.2465     -0.00000
     10      10.6730      0.00000
     11      10.7329      0.00000
     12      11.4197      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.8258      1.00000
      2      -9.4094      1.00000
      3      -7.4141      1.00000
      4      -4.4708      1.00000
      5      -1.2423      1.00000
      6       2.8397      0.04965
      7       5.0759     -0.00000
      8       7.0499     -0.00000
      9       7.2465     -0.00000
     10      10.6730      0.00000
     11      10.7329      0.00000
     12      11.4242      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9939      1.00000
      2      -8.5734      1.00000
      3      -6.5739      1.00000
      4      -3.6183      1.00000
      5      -0.4139      1.00000
      6       3.5746     -0.00000
      7       5.7260     -0.00000
      8       7.0982     -0.00000
      9       7.7466     -0.00000
     10       8.1688      0.00000
     11       8.5145      0.00000
     12       9.4960      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9939      1.00000
      2      -8.5734      1.00000
      3      -6.5739      1.00000
      4      -3.6183      1.00000
      5      -0.4139      1.00000
      6       3.5746     -0.00000
      7       5.7260     -0.00000
      8       7.0982     -0.00000
      9       7.7466     -0.00000
     10       8.1688      0.00000
     11       8.5145      0.00000
     12       9.4960      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9939      1.00000
      2      -8.5734      1.00000
      3      -6.5739      1.00000
      4      -3.6183      1.00000
      5      -0.4139      1.00000
      6       3.5746     -0.00000
      7       5.7260     -0.00000
      8       7.0982     -0.00000
      9       7.7466     -0.00000
     10       8.1688      0.00000
     11       8.5145      0.00000
     12       9.4960      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -9.9939      1.00000
      2      -8.5734      1.00000
      3      -6.5739      1.00000
      4      -3.6183      1.00000
      5      -0.4139      1.00000
      6       3.5746     -0.00000
      7       5.7260     -0.00000
      8       7.0982     -0.00000
      9       7.7466     -0.00000
     10       8.1688      0.00000
     11       8.5145      0.00000
     12       9.4960      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.9939      1.00000
      2      -8.5734      1.00000
      3      -6.5739      1.00000
      4      -3.6183      1.00000
      5      -0.4139      1.00000
      6       3.5746     -0.00000
      7       5.7260     -0.00000
      8       7.0982     -0.00000
      9       7.7466     -0.00000
     10       8.1688      0.00000
     11       8.5145      0.00000
     12       9.4960      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -9.9939      1.00000
      2      -8.5734      1.00000
      3      -6.5739      1.00000
      4      -3.6183      1.00000
      5      -0.4139      1.00000
      6       3.5746     -0.00000
      7       5.7260     -0.00000
      8       7.0982     -0.00000
      9       7.7466     -0.00000
     10       8.1688      0.00000
     11       8.5145      0.00000
     12       9.4960      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7446      1.00000
      2      -7.3173      1.00000
      3      -5.3125      1.00000
      4      -2.3503      1.00000
      5       0.7903      1.00000
      6       3.5797     -0.00000
      7       4.7720     -0.00000
      8       5.3630     -0.00000
      9       6.7275     -0.00000
     10       7.0821     -0.00000
     11       8.1481     -0.00000
     12       8.9062      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7446      1.00000
      2      -7.3173      1.00000
      3      -5.3125      1.00000
      4      -2.3503      1.00000
      5       0.7903      1.00000
      6       3.5797     -0.00000
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      8       5.3630     -0.00000
      9       6.7275     -0.00000
     10       7.0821     -0.00000
     11       8.1481     -0.00000
     12       8.9062      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7446      1.00000
      2      -7.3173      1.00000
      3      -5.3125      1.00000
      4      -2.3503      1.00000
      5       0.7903      1.00000
      6       3.5797     -0.00000
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      8       5.3630     -0.00000
      9       6.7275     -0.00000
     10       7.0821     -0.00000
     11       8.1481     -0.00000
     12       8.9062      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7446      1.00000
      2      -7.3173      1.00000
      3      -5.3125      1.00000
      4      -2.3503      1.00000
      5       0.7903      1.00000
      6       3.5797     -0.00000
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      8       5.3630     -0.00000
      9       6.7275     -0.00000
     10       7.0821     -0.00000
     11       8.1481     -0.00000
     12       8.9062      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7446      1.00000
      2      -7.3173      1.00000
      3      -5.3125      1.00000
      4      -2.3503      1.00000
      5       0.7903      1.00000
      6       3.5797     -0.00000
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      8       5.3630     -0.00000
      9       6.7275     -0.00000
     10       7.0821     -0.00000
     11       8.1481     -0.00000
     12       8.9062      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7446      1.00000
      2      -7.3173      1.00000
      3      -5.3125      1.00000
      4      -2.3503      1.00000
      5       0.7903      1.00000
      6       3.5797     -0.00000
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      8       5.3630     -0.00000
      9       6.7275     -0.00000
     10       7.0821     -0.00000
     11       8.1481     -0.00000
     12       8.9062      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0752      1.00000
      2      -5.6390      1.00000
      3      -3.6357      1.00000
      4      -0.7676      1.00000
      5       0.4480      1.00000
      6       1.9091      1.00000
      7       2.7209      0.43127
      8       3.9410     -0.00000
      9       6.1041     -0.00000
     10       6.6948     -0.00000
     11       7.5820     -0.00000
     12       8.3276      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0752      1.00000
      2      -5.6390      1.00000
      3      -3.6357      1.00000
      4      -0.7676      1.00000
      5       0.4480      1.00000
      6       1.9091      1.00000
      7       2.7209      0.43127
      8       3.9410     -0.00000
      9       6.1041     -0.00000
     10       6.6948     -0.00000
     11       7.5820     -0.00000
     12       8.3276      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0752      1.00000
      2      -5.6390      1.00000
      3      -3.6357      1.00000
      4      -0.7676      1.00000
      5       0.4480      1.00000
      6       1.9091      1.00000
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      8       3.9410     -0.00000
      9       6.1041     -0.00000
     10       6.6948     -0.00000
     11       7.5820     -0.00000
     12       8.3276      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0752      1.00000
      2      -5.6390      1.00000
      3      -3.6357      1.00000
      4      -0.7676      1.00000
      5       0.4480      1.00000
      6       1.9091      1.00000
      7       2.7209      0.43127
      8       3.9410     -0.00000
      9       6.1041     -0.00000
     10       6.6948     -0.00000
     11       7.5820     -0.00000
     12       8.3276      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0752      1.00000
      2      -5.6390      1.00000
      3      -3.6357      1.00000
      4      -0.7676      1.00000
      5       0.4480      1.00000
      6       1.9091      1.00000
      7       2.7209      0.43127
      8       3.9410     -0.00000
      9       6.1041     -0.00000
     10       6.6948     -0.00000
     11       7.5820     -0.00000
     12       8.3276      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0752      1.00000
      2      -5.6390      1.00000
      3      -3.6357      1.00000
      4      -0.7676      1.00000
      5       0.4480      1.00000
      6       1.9091      1.00000
      7       2.7209      0.43127
      8       3.9410     -0.00000
      9       6.1041     -0.00000
     10       6.6948     -0.00000
     11       7.5820     -0.00000
     12       8.3276      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9831      1.00000
      2      -3.5467      1.00000
      3      -2.4835      1.00000
      4      -1.6856      1.00000
      5      -0.9401      1.00000
      6       0.9802      1.00000
      7       1.7781      1.00000
      8       3.9885     -0.00000
      9       4.5371     -0.00000
     10       6.7194     -0.00000
     11       7.1361     -0.00000
     12       8.0943     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9831      1.00000
      2      -3.5467      1.00000
      3      -2.4835      1.00000
      4      -1.6856      1.00000
      5      -0.9401      1.00000
      6       0.9802      1.00000
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      8       3.9885     -0.00000
      9       4.5371     -0.00000
     10       6.7194     -0.00000
     11       7.1361     -0.00000
     12       8.0943     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9831      1.00000
      2      -3.5467      1.00000
      3      -2.4835      1.00000
      4      -1.6856      1.00000
      5      -0.9401      1.00000
      6       0.9802      1.00000
      7       1.7781      1.00000
      8       3.9885     -0.00000
      9       4.5371     -0.00000
     10       6.7194     -0.00000
     11       7.1361     -0.00000
     12       8.0943     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -4.9831      1.00000
      2      -3.5467      1.00000
      3      -2.4835      1.00000
      4      -1.6856      1.00000
      5      -0.9401      1.00000
      6       0.9802      1.00000
      7       1.7781      1.00000
      8       3.9885     -0.00000
      9       4.5371     -0.00000
     10       6.7194     -0.00000
     11       7.1361     -0.00000
     12       8.0943     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -4.9831      1.00000
      2      -3.5467      1.00000
      3      -2.4835      1.00000
      4      -1.6856      1.00000
      5      -0.9401      1.00000
      6       0.9802      1.00000
      7       1.7781      1.00000
      8       3.9885     -0.00000
      9       4.5371     -0.00000
     10       6.7194     -0.00000
     11       7.1361     -0.00000
     12       8.0943     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -4.9831      1.00000
      2      -3.5467      1.00000
      3      -2.4835      1.00000
      4      -1.6856      1.00000
      5      -0.9401      1.00000
      6       0.9802      1.00000
      7       1.7781      1.00000
      8       3.9885     -0.00000
      9       4.5371     -0.00000
     10       6.7194     -0.00000
     11       7.1361     -0.00000
     12       8.0943     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9530      1.00000
      2      -7.5268      1.00000
      3      -5.5227      1.00000
      4      -2.5593      1.00000
      5       0.6033      1.00000
      6       4.3202     -0.00000
      7       5.6633     -0.00000
      8       6.1216     -0.00000
      9       6.8419     -0.00000
     10       7.1610     -0.00000
     11       7.3044     -0.00000
     12       8.7076      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.9530      1.00000
      2      -7.5268      1.00000
      3      -5.5227      1.00000
      4      -2.5593      1.00000
      5       0.6033      1.00000
      6       4.3202     -0.00000
      7       5.6633     -0.00000
      8       6.1216     -0.00000
      9       6.8419     -0.00000
     10       7.1610     -0.00000
     11       7.3044     -0.00000
     12       8.7076      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9530      1.00000
      2      -7.5268      1.00000
      3      -5.5227      1.00000
      4      -2.5593      1.00000
      5       0.6033      1.00000
      6       4.3202     -0.00000
      7       5.6633     -0.00000
      8       6.1216     -0.00000
      9       6.8419     -0.00000
     10       7.1610     -0.00000
     11       7.3044     -0.00000
     12       8.7076      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4931      1.00000
      2      -6.0587      1.00000
      3      -4.0525      1.00000
      4      -1.1110      1.00000
      5       1.7872      1.00000
      6       2.7069      0.48803
      7       4.0093     -0.00000
      8       4.7420     -0.00000
      9       5.6657     -0.00000
     10       5.9937     -0.00000
     11       6.6713     -0.00000
     12       7.7951     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4931      1.00000
      2      -6.0587      1.00000
      3      -4.0525      1.00000
      4      -1.1110      1.00000
      5       1.7872      1.00000
      6       2.7069      0.48803
      7       4.0093     -0.00000
      8       4.7420     -0.00000
      9       5.6657     -0.00000
     10       5.9937     -0.00000
     11       6.6713     -0.00000
     12       7.7951     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4931      1.00000
      2      -6.0587      1.00000
      3      -4.0525      1.00000
      4      -1.1110      1.00000
      5       1.7872      1.00000
      6       2.7069      0.48803
      7       4.0093     -0.00000
      8       4.7420     -0.00000
      9       5.6657     -0.00000
     10       5.9937     -0.00000
     11       6.6713     -0.00000
     12       7.7951     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.4931      1.00000
      2      -6.0587      1.00000
      3      -4.0525      1.00000
      4      -1.1110      1.00000
      5       1.7872      1.00000
      6       2.7069      0.48803
      7       4.0093     -0.00000
      8       4.7420     -0.00000
      9       5.6657     -0.00000
     10       5.9937     -0.00000
     11       6.6713     -0.00000
     12       7.7951     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.4931      1.00000
      2      -6.0587      1.00000
      3      -4.0525      1.00000
      4      -1.1110      1.00000
      5       1.7872      1.00000
      6       2.7069      0.48803
      7       4.0093     -0.00000
      8       4.7420     -0.00000
      9       5.6657     -0.00000
     10       5.9937     -0.00000
     11       6.6713     -0.00000
     12       7.7951     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.4931      1.00000
      2      -6.0587      1.00000
      3      -4.0525      1.00000
      4      -1.1110      1.00000
      5       1.7872      1.00000
      6       2.7069      0.48803
      7       4.0093     -0.00000
      8       4.7420     -0.00000
      9       5.6657     -0.00000
     10       5.9937     -0.00000
     11       6.6713     -0.00000
     12       7.7951     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.6111      1.00000
      2      -4.1705      1.00000
      3      -2.1897      1.00000
      4      -0.6669      1.00000
      5       0.4159      1.00000
      6       1.3468      1.00000
      7       2.9187     -0.03104
      8       3.7546     -0.00000
      9       4.4317     -0.00000
     10       5.4382     -0.00000
     11       6.2262     -0.00000
     12       7.6525     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6111      1.00000
      2      -4.1705      1.00000
      3      -2.1897      1.00000
      4      -0.6669      1.00000
      5       0.4159      1.00000
      6       1.3468      1.00000
      7       2.9187     -0.03104
      8       3.7546     -0.00000
      9       4.4317     -0.00000
     10       5.4382     -0.00000
     11       6.2262     -0.00000
     12       7.6525     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.6111      1.00000
      2      -4.1705      1.00000
      3      -2.1897      1.00000
      4      -0.6669      1.00000
      5       0.4159      1.00000
      6       1.3468      1.00000
      7       2.9187     -0.03104
      8       3.7546     -0.00000
      9       4.4317     -0.00000
     10       5.4382     -0.00000
     11       6.2262     -0.00000
     12       7.6523     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.6111      1.00000
      2      -4.1705      1.00000
      3      -2.1897      1.00000
      4      -0.6669      1.00000
      5       0.4159      1.00000
      6       1.3468      1.00000
      7       2.9187     -0.03104
      8       3.7546     -0.00000
      9       4.4317     -0.00000
     10       5.4382     -0.00000
     11       6.2262     -0.00000
     12       7.6523     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6111      1.00000
      2      -4.1705      1.00000
      3      -2.1897      1.00000
      4      -0.6669      1.00000
      5       0.4159      1.00000
      6       1.3468      1.00000
      7       2.9187     -0.03104
      8       3.7546     -0.00000
      9       4.4317     -0.00000
     10       5.4382     -0.00000
     11       6.2262     -0.00000
     12       7.6522     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.6111      1.00000
      2      -4.1705      1.00000
      3      -2.1897      1.00000
      4      -0.6669      1.00000
      5       0.4159      1.00000
      6       1.3468      1.00000
      7       2.9187     -0.03104
      8       3.7546     -0.00000
      9       4.4317     -0.00000
     10       5.4382     -0.00000
     11       6.2262     -0.00000
     12       7.6524     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.3312      1.00000
      2      -3.2906      1.00000
      3      -1.9241      1.00000
      4      -1.8828      1.00000
      5      -0.2402      1.00000
      6       0.6503      1.00000
      7       2.9396     -0.03506
      8       3.1679     -0.00253
      9       4.2778     -0.00000
     10       5.6067     -0.00000
     11       6.0008     -0.00000
     12       6.4897     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.3312      1.00000
      2      -3.2906      1.00000
      3      -1.9241      1.00000
      4      -1.8828      1.00000
      5      -0.2402      1.00000
      6       0.6503      1.00000
      7       2.9396     -0.03506
      8       3.1679     -0.00253
      9       4.2778     -0.00000
     10       5.6067     -0.00000
     11       6.0008     -0.00000
     12       6.4897     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.3312      1.00000
      2      -3.2906      1.00000
      3      -1.9241      1.00000
      4      -1.8828      1.00000
      5      -0.2402      1.00000
      6       0.6503      1.00000
      7       2.9396     -0.03506
      8       3.1679     -0.00253
      9       4.2778     -0.00000
     10       5.6067     -0.00000
     11       6.0008     -0.00000
     12       6.4897     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.8206      1.00000
      2      -4.3796      1.00000
      3      -2.3875      1.00000
      4       0.3766      1.00000
      5       1.4968      1.00000
      6       1.7896      1.00000
      7       2.9760     -0.03320
      8       3.2677     -0.00025
      9       4.0473     -0.00000
     10       4.7821     -0.00000
     11       5.6197     -0.00000
     12       7.3938     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.8206      1.00000
      2      -4.3796      1.00000
      3      -2.3875      1.00000
      4       0.3766      1.00000
      5       1.4968      1.00000
      6       1.7896      1.00000
      7       2.9760     -0.03320
      8       3.2677     -0.00025
      9       4.0473     -0.00000
     10       4.7821     -0.00000
     11       5.6197     -0.00000
     12       7.3938     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.8206      1.00000
      2      -4.3796      1.00000
      3      -2.3875      1.00000
      4       0.3766      1.00000
      5       1.4968      1.00000
      6       1.7896      1.00000
      7       2.9760     -0.03320
      8       3.2677     -0.00025
      9       4.0473     -0.00000
     10       4.7821     -0.00000
     11       5.6197     -0.00000
     12       7.3938     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7277      1.00000
      2      -2.2963      1.00000
      3      -1.2387      1.00000
      4      -0.4816      1.00000
      5       0.2787      1.00000
      6       1.1576      1.00000
      7       2.1169      1.00013
      8       2.2812      1.00539
      9       3.5704     -0.00000
     10       4.8075     -0.00000
     11       5.5398     -0.00000
     12       5.7906     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.7277      1.00000
      2      -2.2963      1.00000
      3      -1.2387      1.00000
      4      -0.4816      1.00000
      5       0.2787      1.00000
      6       1.1576      1.00000
      7       2.1169      1.00013
      8       2.2812      1.00539
      9       3.5704     -0.00000
     10       4.8075     -0.00000
     11       5.5398     -0.00000
     12       5.7906     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7277      1.00000
      2      -2.2963      1.00000
      3      -1.2387      1.00000
      4      -0.4816      1.00000
      5       0.2787      1.00000
      6       1.1576      1.00000
      7       2.1169      1.00013
      8       2.2812      1.00539
      9       3.5704     -0.00000
     10       4.8075     -0.00000
     11       5.5398     -0.00000
     12       5.7906     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7277      1.00000
      2      -2.2963      1.00000
      3      -1.2387      1.00000
      4      -0.4816      1.00000
      5       0.2787      1.00000
      6       1.1576      1.00000
      7       2.1169      1.00013
      8       2.2812      1.00539
      9       3.5704     -0.00000
     10       4.8075     -0.00000
     11       5.5398     -0.00000
     12       5.7906     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.7277      1.00000
      2      -2.2963      1.00000
      3      -1.2387      1.00000
      4      -0.4816      1.00000
      5       0.2787      1.00000
      6       1.1576      1.00000
      7       2.1169      1.00013
      8       2.2812      1.00539
      9       3.5704     -0.00000
     10       4.8075     -0.00000
     11       5.5398     -0.00000
     12       5.7906     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7277      1.00000
      2      -2.2963      1.00000
      3      -1.2387      1.00000
      4      -0.4816      1.00000
      5       0.2787      1.00000
      6       1.1576      1.00000
      7       2.1169      1.00013
      8       2.2812      1.00539
      9       3.5704     -0.00000
     10       4.8075     -0.00000
     11       5.5398     -0.00000
     12       5.7906     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.4901      1.00000
      2      -1.4163      1.00000
      3      -1.4161      1.00000
      4      -0.1065      1.00000
      5      -0.1042      1.00000
      6      -0.0585      1.00000
      7       1.6467      1.00000
      8       1.6473      1.00000
      9       3.1365     -0.00460
     10       4.9602     -0.00000
     11       5.3694     -0.00000
     12       5.3700     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.085  13.803  -0.000  -0.002  -0.000  -0.000  -0.007  -0.000
 13.803  23.557  -0.000  -0.004  -0.000  -0.000  -0.011  -0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000  -0.000   5.468  -0.000   0.000  15.775  -0.000   0.000
 -0.007  -0.011  -0.000   5.471  -0.000  -0.000  15.783  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.085  13.803  -0.000  -0.002  -0.000  -0.000  -0.007  -0.000
 13.803  23.557  -0.000  -0.004  -0.000  -0.000  -0.011  -0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000  -0.000   5.468  -0.000   0.000  15.775  -0.000   0.000
 -0.007  -0.011  -0.000   5.471  -0.000  -0.000  15.783  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.775
 total augmentation occupancy for first ion, spin component:           1
116.099 -62.011  -0.000  -0.184  -0.000   0.000  -0.008   0.000
-62.011  33.122   0.000   0.089   0.000  -0.000   0.006  -0.000
 -0.000   0.000   2.113   0.000  -0.000  -0.328  -0.000   0.000
 -0.184   0.089   0.000   1.681   0.000  -0.000  -0.258  -0.000
 -0.000   0.000  -0.000   0.000   2.113   0.000  -0.000  -0.328
  0.000  -0.000  -0.328  -0.000   0.000   0.051   0.000  -0.000
 -0.008   0.006  -0.000  -0.258  -0.000   0.000   0.040   0.000
  0.000  -0.000   0.000  -0.000  -0.328  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0014: real time      0.0015
    FORHF :  cpu time    267.3033: real time    269.2334
    FORNL :  cpu time      0.3753: real time      0.3805
    FORCOR:  cpu time      1.8848: real time      1.8956
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.706E-08 -.247E-06 0.158E+03   0.452E-13 0.275E-13 -.157E+03   0.120E-06 0.224E-06 -.115E+01
   0.770E-06 -.120E-05 0.541E+02   -.154E-12 -.921E-13 -.538E+02   -.498E-06 0.124E-05 -.217E+00
   0.571E-06 -.933E-06 -.541E+02   0.154E-12 0.943E-13 0.539E+02   -.647E-06 0.104E-05 0.233E+00
   0.937E-06 -.237E-05 -.158E+03   -.441E-13 -.249E-13 0.157E+03   -.933E-06 0.238E-05 0.115E+01
 -----------------------------------------------------------------------------------------------
   0.103E-05 -.580E-05 -.692E-02   0.721E-15 0.484E-14 0.000E+00   -.196E-05 0.489E-05 0.177E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000      0.000962
      1.42873      0.82488      2.33007        -0.000001     -0.000000      0.003752
      2.85746      1.64976      4.58501         0.000001      0.000001      0.000706
      0.00000      0.00000      6.91653        -0.000000     -0.000000     -0.005421
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001      0.012182


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.94613209 eV

  energy  without entropy=      -10.94428297  energy(sigma->0) =      -10.94551571
 
 d Force = 0.7376942E-04[ 0.437E-04, 0.104E-03]  d Energy = 0.1299515E-03-0.562E-04
 d Force =-0.2070984E+01[-0.207E+01,-0.207E+01]  d Ewald  =-0.2070984E+01 0.947E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.8683: real time      1.8794


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.212E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  54.9334
 eigenvalue spectrum of G is 54.9334


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time      0.0055: real time      0.0583
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0495: real time      0.0498
    POTLOK:  cpu time      1.8675: real time      1.8792
    EDDIAG:  cpu time    325.5080: real time    328.2222
    CHARGE:  cpu time      0.2024: real time      0.2042
 writing wavefunctions
     LOOP+:  cpu time   5170.2900: real time   5212.9786


--------------------------------------- Iteration     45(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6462: real time      0.6523
    SETDIJ:  cpu time      1.2247: real time      1.2300
    TRIAL :  cpu time    325.1443: real time    327.8046
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2032: real time      0.2050
    --------------------------------------------
      LOOP:  cpu time    327.2283: real time    329.9030

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3930549E-02  (-0.1788386E-02)
 number of electron      12.0000000 magnetization      -0.0000016
 augmentation part       -0.0005196 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       296.88473211
  -Hartree energ DENC   =      -527.56864831
  -exchange      EXHF   =        26.63609956
  -V(xc)+E(xc)   XCENC  =       -66.84527740
  PAW double counting   =     81243.13568246   -81162.37815892
  entropy T*S    EENTRO =        -0.00136374
  eigenvalues    EBANDS =       -35.71463852
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94219447 eV

  energy without entropy =      -10.94083073  energy(sigma->0) =      -10.94173989
  exchange ACFDT corr.  =        -0.00326550  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(   2)  ---------------------------------------


    POTLOK:  cpu time      0.6451: real time      0.6508
    SETDIJ:  cpu time      1.2237: real time      1.2290
    TRIAL :  cpu time    325.3840: real time    328.0607
    CORREC:  cpu time      0.0029: real time      0.0029
    CHARGE:  cpu time      0.2030: real time      0.2048
    --------------------------------------------
      LOOP:  cpu time    327.4591: real time    330.1486

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1397117E-02  (-0.1279638E-02)
 number of electron      12.0000000 magnetization      -0.0000016
 augmentation part       -0.0005074 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       296.88473211
  -Hartree energ DENC   =      -528.01502013
  -exchange      EXHF   =        26.63956994
  -V(xc)+E(xc)   XCENC  =       -66.84413834
  PAW double counting   =     81248.19933269   -81167.44196098
  entropy T*S    EENTRO =        -0.00133151
  eigenvalues    EBANDS =       -35.27417630
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94359159 eV

  energy without entropy =      -10.94226008  energy(sigma->0) =      -10.94314775
  exchange ACFDT corr.  =        -0.00321324  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(   3)  ---------------------------------------


    POTLOK:  cpu time      0.6438: real time      0.6494
    SETDIJ:  cpu time      1.2226: real time      1.2280
    TRIAL :  cpu time    325.3234: real time    328.0243
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2026: real time      0.2044
    --------------------------------------------
      LOOP:  cpu time    327.3961: real time    330.1097

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9969690E-03  (-0.8027618E-03)
 number of electron      12.0000000 magnetization      -0.0000016
 augmentation part       -0.0004905 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       296.88473211
  -Hartree energ DENC   =      -528.33819112
  -exchange      EXHF   =        26.64255723
  -V(xc)+E(xc)   XCENC  =       -66.84314824
  PAW double counting   =     81254.83145271   -81174.07407209
  entropy T*S    EENTRO =        -0.00134259
  eigenvalues    EBANDS =       -34.95602080
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94458856 eV

  energy without entropy =      -10.94324596  energy(sigma->0) =      -10.94414103
  exchange ACFDT corr.  =        -0.00317888  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(   4)  ---------------------------------------


    POTLOK:  cpu time      0.6442: real time      0.6498
    SETDIJ:  cpu time      1.2213: real time      1.2271
    TRIAL :  cpu time    325.7799: real time    328.5013
    CORREC:  cpu time      0.0030: real time      0.0031
    CHARGE:  cpu time      0.2034: real time      0.2051
    --------------------------------------------
      LOOP:  cpu time    327.8527: real time    330.5873

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6375058E-03  (-0.4732589E-03)
 number of electron      12.0000000 magnetization      -0.0000016
 augmentation part       -0.0004734 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       296.88473211
  -Hartree energ DENC   =      -528.36292874
  -exchange      EXHF   =        26.64361490
  -V(xc)+E(xc)   XCENC  =       -66.84280510
  PAW double counting   =     81259.90961315   -81179.15222188
  entropy T*S    EENTRO =        -0.00137000
  eigenvalues    EBANDS =       -34.93332107
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94522606 eV

  energy without entropy =      -10.94385607  energy(sigma->0) =      -10.94476940
  exchange ACFDT corr.  =        -0.00318382  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(   5)  ---------------------------------------


    POTLOK:  cpu time      0.6446: real time      0.6506
    SETDIJ:  cpu time      1.2221: real time      1.2274
    TRIAL :  cpu time    324.5804: real time    327.2535
    CORREC:  cpu time      0.0030: real time      0.0031
    CHARGE:  cpu time      0.2043: real time      0.2061
    --------------------------------------------
      LOOP:  cpu time    326.6553: real time    329.3415

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3752569E-03  (-0.2696029E-03)
 number of electron      12.0000000 magnetization      -0.0000017
 augmentation part       -0.0004593 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       296.88473211
  -Hartree energ DENC   =      -528.23428908
  -exchange      EXHF   =        26.64336170
  -V(xc)+E(xc)   XCENC  =       -66.84290687
  PAW double counting   =     81263.05531142   -81182.29780040
  entropy T*S    EENTRO =        -0.00138475
  eigenvalues    EBANDS =       -35.06207336
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94560132 eV

  energy without entropy =      -10.94421657  energy(sigma->0) =      -10.94513974
  exchange ACFDT corr.  =        -0.00320591  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(   6)  ---------------------------------------


    POTLOK:  cpu time      0.6442: real time      0.6499
    SETDIJ:  cpu time      1.2198: real time      1.2256
    TRIAL :  cpu time    325.4214: real time    328.1037
    CORREC:  cpu time      0.0030: real time      0.0031
    CHARGE:  cpu time      0.2037: real time      0.2055
    --------------------------------------------
      LOOP:  cpu time    327.4927: real time    330.1883

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2133050E-03  (-0.1599178E-03)
 number of electron      12.0000000 magnetization      -0.0000017
 augmentation part       -0.0004495 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       296.88473211
  -Hartree energ DENC   =      -528.14229526
  -exchange      EXHF   =        26.64290106
  -V(xc)+E(xc)   XCENC  =       -66.84307673
  PAW double counting   =     81265.96724266   -81185.20965855
  entropy T*S    EENTRO =        -0.00138122
  eigenvalues    EBANDS =       -35.15370832
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94581462 eV

  energy without entropy =      -10.94443341  energy(sigma->0) =      -10.94535422
  exchange ACFDT corr.  =        -0.00321803  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(   7)  ---------------------------------------


    POTLOK:  cpu time      0.6448: real time      0.6503
    SETDIJ:  cpu time      1.2206: real time      1.2259
    TRIAL :  cpu time    325.7216: real time    328.3809
    CORREC:  cpu time      0.0030: real time      0.0031
    CHARGE:  cpu time      0.2032: real time      0.2050
    --------------------------------------------
      LOOP:  cpu time    327.7939: real time    330.4659

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1320177E-03  (-0.1025585E-03)
 number of electron      12.0000000 magnetization      -0.0000018
 augmentation part       -0.0004436 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       296.88473211
  -Hartree energ DENC   =      -528.14280371
  -exchange      EXHF   =        26.64273297
  -V(xc)+E(xc)   XCENC  =       -66.84314694
  PAW double counting   =     81268.93077857   -81188.17317619
  entropy T*S    EENTRO =        -0.00137092
  eigenvalues    EBANDS =       -35.15311538
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94594664 eV

  energy without entropy =      -10.94457572  energy(sigma->0) =      -10.94548967
  exchange ACFDT corr.  =        -0.00321438  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(   8)  ---------------------------------------


    POTLOK:  cpu time      0.6437: real time      0.6494
    SETDIJ:  cpu time      1.2200: real time      1.2256
    TRIAL :  cpu time    324.3376: real time    327.0131
    CORREC:  cpu time      0.0030: real time      0.0031
    CHARGE:  cpu time      0.2039: real time      0.2056
    --------------------------------------------
      LOOP:  cpu time    326.4088: real time    329.0974

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8273698E-04  (-0.5833761E-04)
 number of electron      12.0000000 magnetization      -0.0000018
 augmentation part       -0.0004395 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       296.88473211
  -Hartree energ DENC   =      -528.18027427
  -exchange      EXHF   =        26.64276167
  -V(xc)+E(xc)   XCENC  =       -66.84314977
  PAW double counting   =     81270.98378699   -81190.22610810
  entropy T*S    EENTRO =        -0.00136467
  eigenvalues    EBANDS =       -35.11584024
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94602938 eV

  energy without entropy =      -10.94466471  energy(sigma->0) =      -10.94557449
  exchange ACFDT corr.  =        -0.00320494  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(   9)  ---------------------------------------


    POTLOK:  cpu time      0.6440: real time      0.6496
    SETDIJ:  cpu time      1.2355: real time      1.2409
    TRIAL :  cpu time    325.2593: real time    327.9399
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2032: real time      0.2049
    --------------------------------------------
      LOOP:  cpu time    327.3456: real time    330.0389

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4950109E-04  (-0.4013320E-04)
 number of electron      12.0000000 magnetization      -0.0000018
 augmentation part       -0.0004356 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       296.88473211
  -Hartree energ DENC   =      -528.19699711
  -exchange      EXHF   =        26.64278559
  -V(xc)+E(xc)   XCENC  =       -66.84315141
  PAW double counting   =     81273.06436615   -81192.30674504
  entropy T*S    EENTRO =        -0.00136405
  eigenvalues    EBANDS =       -35.09913766
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94607888 eV

  energy without entropy =      -10.94471483  energy(sigma->0) =      -10.94562420
  exchange ACFDT corr.  =        -0.00319924  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(  10)  ---------------------------------------


    POTLOK:  cpu time      0.6441: real time      0.6497
    SETDIJ:  cpu time      1.2344: real time      1.2397
    TRIAL :  cpu time    325.2823: real time    327.9598
    CORREC:  cpu time      0.0030: real time      0.0031
    CHARGE:  cpu time      0.2030: real time      0.2047
    --------------------------------------------
      LOOP:  cpu time    327.3673: real time    330.0575

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3468423E-04  (-0.2562639E-04)
 number of electron      12.0000000 magnetization      -0.0000018
 augmentation part       -0.0004316 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       296.88473211
  -Hartree energ DENC   =      -528.18523132
  -exchange      EXHF   =        26.64274494
  -V(xc)+E(xc)   XCENC  =       -66.84317201
  PAW double counting   =     81275.74395143   -81194.98633047
  entropy T*S    EENTRO =        -0.00136488
  eigenvalues    EBANDS =       -35.11087733
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94611356 eV

  energy without entropy =      -10.94474868  energy(sigma->0) =      -10.94565860
  exchange ACFDT corr.  =        -0.00319857  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(  11)  ---------------------------------------


    POTLOK:  cpu time      0.6451: real time      0.6508
    SETDIJ:  cpu time      1.2323: real time      1.2376
    TRIAL :  cpu time    325.5285: real time    328.2103
    CORREC:  cpu time      0.0030: real time      0.0031
    CHARGE:  cpu time      0.2034: real time      0.2052
    --------------------------------------------
      LOOP:  cpu time    327.6130: real time    330.3076

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2180345E-04  (-0.1535467E-04)
 number of electron      12.0000000 magnetization      -0.0000018
 augmentation part       -0.0004271 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       296.88473211
  -Hartree energ DENC   =      -528.16842804
  -exchange      EXHF   =        26.64270815
  -V(xc)+E(xc)   XCENC  =       -66.84318852
  PAW double counting   =     81279.46624410   -81198.70861492
  entropy T*S    EENTRO =        -0.00136380
  eigenvalues    EBANDS =       -35.12765654
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94613537 eV

  energy without entropy =      -10.94477157  energy(sigma->0) =      -10.94568077
  exchange ACFDT corr.  =        -0.00319916  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(  12)  ---------------------------------------


    POTLOK:  cpu time      0.6440: real time      0.6496
    SETDIJ:  cpu time      1.2278: real time      1.2331
    TRIAL :  cpu time    325.0280: real time    327.6899
    CORREC:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.2030: real time      0.2048
    --------------------------------------------
      LOOP:  cpu time    327.1068: real time    329.7813

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1314816E-04  (-0.9375988E-05)
 number of electron      12.0000000 magnetization      -0.0000018
 augmentation part       -0.0004226 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       296.88473211
  -Hartree energ DENC   =      -528.16442619
  -exchange      EXHF   =        26.64273200
  -V(xc)+E(xc)   XCENC  =       -66.84318202
  PAW double counting   =     81284.79358375   -81204.03595013
  entropy T*S    EENTRO =        -0.00136081
  eigenvalues    EBANDS =       -35.13170739
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94614852 eV

  energy without entropy =      -10.94478771  energy(sigma->0) =      -10.94569491
  exchange ACFDT corr.  =        -0.00319801  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(  13)  ---------------------------------------


    POTLOK:  cpu time      0.6438: real time      0.6495
    SETDIJ:  cpu time      1.2273: real time      1.2326
    TRIAL :  cpu time    324.7118: real time    327.3956
    CORREC:  cpu time      0.0028: real time      0.0028
    EDDIAG:  cpu time    324.6083: real time    327.2805
    CHARGE:  cpu time      0.2028: real time      0.2045
    --------------------------------------------
      LOOP:  cpu time    651.3974: real time    656.7661

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8048781E-05  (-0.5794026E-05)
 number of electron      12.0000000 magnetization      -0.0000017
 augmentation part       -0.0004188 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       296.88473211
  -Hartree energ DENC   =      -528.17186925
  -exchange      EXHF   =        26.64284699
  -V(xc)+E(xc)   XCENC  =       -66.84316046
  PAW double counting   =     81291.09453628   -81210.33691211
  entropy T*S    EENTRO =        -0.00135769
  eigenvalues    EBANDS =       -35.12435171
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.94615656 eV

  energy without entropy =      -10.94479887  energy(sigma->0) =      -10.94570400
  exchange ACFDT corr.  =        -0.00319517  see jH, gK, PRB 81, 115126


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.9390


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.4468       2 -70.3285       3 -70.3273       4 -70.4460
 
 
 
 E-fermi :   2.7012     XC(G=0):  -4.7593     alpha+bet : -8.1680

 Fermi energy:         2.7011556912

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4649      1.00000
      2     -10.0451      1.00000
      3      -8.0472      1.00000
      4      -5.1025      1.00000
      5      -1.8647      1.00000
      6       2.2612      1.00394
      7       4.5585     -0.00000
      8       6.5442     -0.00000
      9       6.7667     -0.00000
     10      10.8435      0.00000
     11      10.9233      0.00000
     12      15.4238      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2571      1.00000
      2      -9.8364      1.00000
      3      -7.8374      1.00000
      4      -4.8884      1.00000
      5      -1.6557      1.00000
      6       2.4637      1.03526
      7       4.7351     -0.00000
      8       6.7164     -0.00000
      9       6.9347     -0.00000
     10      10.9823      0.00000
     11      11.0385      0.00000
     12      12.5329      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2571      1.00000
      2      -9.8364      1.00000
      3      -7.8374      1.00000
      4      -4.8884      1.00000
      5      -1.6557      1.00000
      6       2.4637      1.03526
      7       4.7351     -0.00000
      8       6.7164     -0.00000
      9       6.9347     -0.00000
     10      10.9823      0.00000
     11      11.0385      0.00000
     12      12.5329      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2571      1.00000
      2      -9.8364      1.00000
      3      -7.8374      1.00000
      4      -4.8884      1.00000
      5      -1.6557      1.00000
      6       2.4637      1.03526
      7       4.7351     -0.00000
      8       6.7164     -0.00000
      9       6.9347     -0.00000
     10      10.9823      0.00000
     11      11.0385      0.00000
     12      12.5329      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6334      1.00000
      2      -9.2099      1.00000
      3      -7.2077      1.00000
      4      -4.2475      1.00000
      5      -1.0309      1.00000
      6       3.0458     -0.01764
      7       5.2534     -0.00000
      8       7.1974     -0.00000
      9       7.3976     -0.00000
     10       9.0201      0.00000
     11      10.0383      0.00000
     12      11.4481      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.6334      1.00000
      2      -9.2099      1.00000
      3      -7.2077      1.00000
      4      -4.2475      1.00000
      5      -1.0309      1.00000
      6       3.0458     -0.01764
      7       5.2534     -0.00000
      8       7.1974     -0.00000
      9       7.3976     -0.00000
     10       9.0201      0.00000
     11      10.0383      0.00000
     12      11.4481      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.6334      1.00000
      2      -9.2099      1.00000
      3      -7.2077      1.00000
      4      -4.2475      1.00000
      5      -1.0309      1.00000
      6       3.0458     -0.01764
      7       5.2534     -0.00000
      8       7.1974     -0.00000
      9       7.3976     -0.00000
     10       9.0201      0.00000
     11      10.0383      0.00000
     12      11.4481      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5934      1.00000
      2      -8.1646      1.00000
      3      -6.1572      1.00000
      4      -3.1842      1.00000
      5      -0.0024      1.00000
      6       3.8632     -0.00000
      7       5.3304     -0.00000
      8       6.2562     -0.00000
      9       6.7150     -0.00000
     10       8.1074     -0.00000
     11       8.2472      0.00000
     12       8.6380      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5934      1.00000
      2      -8.1646      1.00000
      3      -6.1572      1.00000
      4      -3.1842      1.00000
      5      -0.0024      1.00000
      6       3.8632     -0.00000
      7       5.3304     -0.00000
      8       6.2562     -0.00000
      9       6.7150     -0.00000
     10       8.1074     -0.00000
     11       8.2472      0.00000
     12       8.6380      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5934      1.00000
      2      -8.1646      1.00000
      3      -6.1572      1.00000
      4      -3.1842      1.00000
      5      -0.0024      1.00000
      6       3.8632     -0.00000
      7       5.3304     -0.00000
      8       6.2562     -0.00000
      9       6.7150     -0.00000
     10       8.1074     -0.00000
     11       8.2472      0.00000
     12       8.6380      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1352      1.00000
      2      -6.6981      1.00000
      3      -4.6864      1.00000
      4      -1.7224      1.00000
      5       1.2027      1.00000
      6       2.1081      1.00011
      7       3.4304     -0.00000
      8       5.2360     -0.00000
      9       5.4990     -0.00000
     10       7.4100     -0.00000
     11       7.9559     -0.00000
     12       9.2787      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1352      1.00000
      2      -6.6981      1.00000
      3      -4.6864      1.00000
      4      -1.7224      1.00000
      5       1.2027      1.00000
      6       2.1081      1.00011
      7       3.4304     -0.00000
      8       5.2360     -0.00000
      9       5.4990     -0.00000
     10       7.4100     -0.00000
     11       7.9559     -0.00000
     12       9.2786      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1352      1.00000
      2      -6.6981      1.00000
      3      -4.6864      1.00000
      4      -1.7224      1.00000
      5       1.2027      1.00000
      6       2.1081      1.00011
      7       3.4304     -0.00000
      8       5.2360     -0.00000
      9       5.4990     -0.00000
     10       7.4100     -0.00000
     11       7.9559     -0.00000
     12       9.2787      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.2553      1.00000
      2      -4.8104      1.00000
      3      -2.8166      1.00000
      4      -1.2992      1.00000
      5      -0.1853      1.00000
      6       0.7523      1.00000
      7       2.3696      1.02042
      8       3.4139     -0.00000
      9       5.1713     -0.00000
     10       7.0173     -0.00000
     11       7.9196     -0.00000
     12       8.9514      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.2553      1.00000
      2      -4.8104      1.00000
      3      -2.8166      1.00000
      4      -1.2992      1.00000
      5      -0.1853      1.00000
      6       0.7523      1.00000
      7       2.3696      1.02042
      8       3.4139     -0.00000
      9       5.1713     -0.00000
     10       7.0173     -0.00000
     11       7.9196     -0.00000
     12       8.9514      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.2553      1.00000
      2      -4.8104      1.00000
      3      -2.8166      1.00000
      4      -1.2992      1.00000
      5      -0.1853      1.00000
      6       0.7523      1.00000
      7       2.3696      1.02042
      8       3.4139     -0.00000
      9       5.1713     -0.00000
     10       7.0173     -0.00000
     11       7.9196     -0.00000
     12       8.9514      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9725      1.00000
      2      -3.9375      1.00000
      3      -2.5666      1.00000
      4      -2.5066      1.00000
      5      -0.8435      1.00000
      6       0.0259      1.00000
      7       2.4638      1.03522
      8       2.8598      0.01240
      9       5.2856     -0.00000
     10       5.7584     -0.00000
     11       8.6216      0.00000
     12       9.0994      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9725      1.00000
      2      -3.9375      1.00000
      3      -2.5666      1.00000
      4      -2.5066      1.00000
      5      -0.8435      1.00000
      6       0.0259      1.00000
      7       2.4638      1.03522
      8       2.8598      0.01240
      9       5.2856     -0.00000
     10       5.7584     -0.00000
     11       8.6216      0.00000
     12       9.0994      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9725      1.00000
      2      -3.9375      1.00000
      3      -2.5666      1.00000
      4      -2.5066      1.00000
      5      -0.8435      1.00000
      6       0.0259      1.00000
      7       2.4638      1.03522
      8       2.8598      0.01240
      9       5.2856     -0.00000
     10       5.7584     -0.00000
     11       8.6216      0.00000
     12       9.0994      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.8413      1.00000
      2      -9.4188      1.00000
      3      -7.4176      1.00000
      4      -4.4609      1.00000
      5      -1.2387      1.00000
      6       2.8563      0.01707
      7       5.0837     -0.00000
      8       7.0523     -0.00000
      9       7.2574     -0.00000
     10      10.6612      0.00000
     11      10.7189      0.00000
     12      11.4197      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.8413      1.00000
      2      -9.4188      1.00000
      3      -7.4176      1.00000
      4      -4.4609      1.00000
      5      -1.2387      1.00000
      6       2.8563      0.01707
      7       5.0837     -0.00000
      8       7.0523     -0.00000
      9       7.2574     -0.00000
     10      10.6611      0.00000
     11      10.7190      0.00000
     12      11.4225      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.8413      1.00000
      2      -9.4188      1.00000
      3      -7.4176      1.00000
      4      -4.4609      1.00000
      5      -1.2387      1.00000
      6       2.8563      0.01707
      7       5.0837     -0.00000
      8       7.0523     -0.00000
      9       7.2574     -0.00000
     10      10.6611      0.00000
     11      10.7190      0.00000
     12      11.4183      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.0096      1.00000
      2      -8.5829      1.00000
      3      -6.5775      1.00000
      4      -3.6085      1.00000
      5      -0.4104      1.00000
      6       3.5893     -0.00000
      7       5.7326     -0.00000
      8       7.0871     -0.00000
      9       7.7498     -0.00000
     10       8.1739      0.00000
     11       8.5048      0.00000
     12       9.4827      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.0096      1.00000
      2      -8.5829      1.00000
      3      -6.5775      1.00000
      4      -3.6085      1.00000
      5      -0.4104      1.00000
      6       3.5893     -0.00000
      7       5.7326     -0.00000
      8       7.0871     -0.00000
      9       7.7498     -0.00000
     10       8.1739      0.00000
     11       8.5048      0.00000
     12       9.4827      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0096      1.00000
      2      -8.5829      1.00000
      3      -6.5775      1.00000
      4      -3.6085      1.00000
      5      -0.4104      1.00000
      6       3.5893     -0.00000
      7       5.7326     -0.00000
      8       7.0871     -0.00000
      9       7.7498     -0.00000
     10       8.1739      0.00000
     11       8.5048      0.00000
     12       9.4827      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.0096      1.00000
      2      -8.5829      1.00000
      3      -6.5775      1.00000
      4      -3.6085      1.00000
      5      -0.4104      1.00000
      6       3.5893     -0.00000
      7       5.7326     -0.00000
      8       7.0871     -0.00000
      9       7.7498     -0.00000
     10       8.1739      0.00000
     11       8.5048      0.00000
     12       9.4827      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.0096      1.00000
      2      -8.5829      1.00000
      3      -6.5775      1.00000
      4      -3.6085      1.00000
      5      -0.4104      1.00000
      6       3.5893     -0.00000
      7       5.7326     -0.00000
      8       7.0871     -0.00000
      9       7.7498     -0.00000
     10       8.1739      0.00000
     11       8.5048      0.00000
     12       9.4827      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0096      1.00000
      2      -8.5829      1.00000
      3      -6.5775      1.00000
      4      -3.6085      1.00000
      5      -0.4104      1.00000
      6       3.5893     -0.00000
      7       5.7326     -0.00000
      8       7.0871     -0.00000
      9       7.7498     -0.00000
     10       8.1739      0.00000
     11       8.5048      0.00000
     12       9.4827      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7606      1.00000
      2      -7.3270      1.00000
      3      -5.3164      1.00000
      4      -2.3407      1.00000
      5       0.7931      1.00000
      6       3.5659     -0.00000
      7       4.7743     -0.00000
      8       5.3622     -0.00000
      9       6.7300     -0.00000
     10       7.0815     -0.00000
     11       8.1363     -0.00000
     12       8.9088      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7606      1.00000
      2      -7.3270      1.00000
      3      -5.3164      1.00000
      4      -2.3407      1.00000
      5       0.7931      1.00000
      6       3.5659     -0.00000
      7       4.7743     -0.00000
      8       5.3622     -0.00000
      9       6.7300     -0.00000
     10       7.0815     -0.00000
     11       8.1363     -0.00000
     12       8.9088      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7606      1.00000
      2      -7.3270      1.00000
      3      -5.3164      1.00000
      4      -2.3407      1.00000
      5       0.7931      1.00000
      6       3.5659     -0.00000
      7       4.7743     -0.00000
      8       5.3622     -0.00000
      9       6.7300     -0.00000
     10       7.0815     -0.00000
     11       8.1363     -0.00000
     12       8.9088      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7606      1.00000
      2      -7.3270      1.00000
      3      -5.3164      1.00000
      4      -2.3407      1.00000
      5       0.7931      1.00000
      6       3.5659     -0.00000
      7       4.7743     -0.00000
      8       5.3622     -0.00000
      9       6.7300     -0.00000
     10       7.0815     -0.00000
     11       8.1363     -0.00000
     12       8.9088      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7606      1.00000
      2      -7.3270      1.00000
      3      -5.3164      1.00000
      4      -2.3407      1.00000
      5       0.7931      1.00000
      6       3.5659     -0.00000
      7       4.7743     -0.00000
      8       5.3622     -0.00000
      9       6.7300     -0.00000
     10       7.0815     -0.00000
     11       8.1363     -0.00000
     12       8.9088      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7606      1.00000
      2      -7.3270      1.00000
      3      -5.3164      1.00000
      4      -2.3407      1.00000
      5       0.7931      1.00000
      6       3.5659     -0.00000
      7       4.7743     -0.00000
      8       5.3622     -0.00000
      9       6.7300     -0.00000
     10       7.0815     -0.00000
     11       8.1363     -0.00000
     12       8.9088      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0915      1.00000
      2      -5.6490      1.00000
      3      -3.6399      1.00000
      4      -0.7607      1.00000
      5       0.4326      1.00000
      6       1.9006      1.00000
      7       2.7224      0.41143
      8       3.9370     -0.00000
      9       6.1125     -0.00000
     10       6.7043     -0.00000
     11       7.5729     -0.00000
     12       8.3328      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0915      1.00000
      2      -5.6490      1.00000
      3      -3.6399      1.00000
      4      -0.7607      1.00000
      5       0.4326      1.00000
      6       1.9006      1.00000
      7       2.7224      0.41144
      8       3.9370     -0.00000
      9       6.1125     -0.00000
     10       6.7043     -0.00000
     11       7.5729     -0.00000
     12       8.3328      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0915      1.00000
      2      -5.6490      1.00000
      3      -3.6399      1.00000
      4      -0.7607      1.00000
      5       0.4326      1.00000
      6       1.9006      1.00000
      7       2.7224      0.41143
      8       3.9370     -0.00000
      9       6.1125     -0.00000
     10       6.7043     -0.00000
     11       7.5729     -0.00000
     12       8.3328      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0915      1.00000
      2      -5.6490      1.00000
      3      -3.6399      1.00000
      4      -0.7607      1.00000
      5       0.4326      1.00000
      6       1.9006      1.00000
      7       2.7224      0.41143
      8       3.9370     -0.00000
      9       6.1125     -0.00000
     10       6.7043     -0.00000
     11       7.5729     -0.00000
     12       8.3328      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0915      1.00000
      2      -5.6490      1.00000
      3      -3.6399      1.00000
      4      -0.7607      1.00000
      5       0.4326      1.00000
      6       1.9006      1.00000
      7       2.7224      0.41143
      8       3.9370     -0.00000
      9       6.1125     -0.00000
     10       6.7043     -0.00000
     11       7.5729     -0.00000
     12       8.3328      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0915      1.00000
      2      -5.6490      1.00000
      3      -3.6399      1.00000
      4      -0.7607      1.00000
      5       0.4326      1.00000
      6       1.9006      1.00000
      7       2.7224      0.41144
      8       3.9370     -0.00000
      9       6.1125     -0.00000
     10       6.7043     -0.00000
     11       7.5729     -0.00000
     12       8.3328      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -5.0000      1.00000
      2      -3.5569      1.00000
      3      -2.5009      1.00000
      4      -1.6920      1.00000
      5      -0.9483      1.00000
      6       0.9777      1.00000
      7       1.7854      1.00000
      8       3.9970     -0.00000
      9       4.5403     -0.00000
     10       6.7181     -0.00000
     11       7.1286     -0.00000
     12       8.0991     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0000      1.00000
      2      -3.5569      1.00000
      3      -2.5009      1.00000
      4      -1.6920      1.00000
      5      -0.9483      1.00000
      6       0.9777      1.00000
      7       1.7854      1.00000
      8       3.9970     -0.00000
      9       4.5403     -0.00000
     10       6.7181     -0.00000
     11       7.1286     -0.00000
     12       8.0991     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -5.0000      1.00000
      2      -3.5569      1.00000
      3      -2.5009      1.00000
      4      -1.6920      1.00000
      5      -0.9483      1.00000
      6       0.9777      1.00000
      7       1.7854      1.00000
      8       3.9970     -0.00000
      9       4.5403     -0.00000
     10       6.7181     -0.00000
     11       7.1286     -0.00000
     12       8.0991     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -5.0000      1.00000
      2      -3.5569      1.00000
      3      -2.5009      1.00000
      4      -1.6920      1.00000
      5      -0.9483      1.00000
      6       0.9777      1.00000
      7       1.7854      1.00000
      8       3.9970     -0.00000
      9       4.5403     -0.00000
     10       6.7181     -0.00000
     11       7.1286     -0.00000
     12       8.0991     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0000      1.00000
      2      -3.5569      1.00000
      3      -2.5009      1.00000
      4      -1.6920      1.00000
      5      -0.9483      1.00000
      6       0.9777      1.00000
      7       1.7854      1.00000
      8       3.9970     -0.00000
      9       4.5403     -0.00000
     10       6.7181     -0.00000
     11       7.1286     -0.00000
     12       8.0991     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -5.0000      1.00000
      2      -3.5569      1.00000
      3      -2.5009      1.00000
      4      -1.6920      1.00000
      5      -0.9483      1.00000
      6       0.9777      1.00000
      7       1.7854      1.00000
      8       3.9970     -0.00000
      9       4.5403     -0.00000
     10       6.7181     -0.00000
     11       7.1286     -0.00000
     12       8.0991     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9689      1.00000
      2      -7.5365      1.00000
      3      -5.5265      1.00000
      4      -2.5497      1.00000
      5       0.6064      1.00000
      6       4.3283     -0.00000
      7       5.6502     -0.00000
      8       6.1098     -0.00000
      9       6.8455     -0.00000
     10       7.1515     -0.00000
     11       7.2969     -0.00000
     12       8.7066      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.9689      1.00000
      2      -7.5365      1.00000
      3      -5.5265      1.00000
      4      -2.5497      1.00000
      5       0.6064      1.00000
      6       4.3283     -0.00000
      7       5.6502     -0.00000
      8       6.1098     -0.00000
      9       6.8455     -0.00000
     10       7.1515     -0.00000
     11       7.2969     -0.00000
     12       8.7066      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9689      1.00000
      2      -7.5365      1.00000
      3      -5.5265      1.00000
      4      -2.5497      1.00000
      5       0.6064      1.00000
      6       4.3283     -0.00000
      7       5.6502     -0.00000
      8       6.1098     -0.00000
      9       6.8455     -0.00000
     10       7.1515     -0.00000
     11       7.2969     -0.00000
     12       8.7066      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.5093      1.00000
      2      -6.0686      1.00000
      3      -4.0566      1.00000
      4      -1.1021      1.00000
      5       1.7846      1.00000
      6       2.6942      0.52762
      7       4.0000     -0.00000
      8       4.7280     -0.00000
      9       5.6592     -0.00000
     10       5.9966     -0.00000
     11       6.6741     -0.00000
     12       7.7989     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.5093      1.00000
      2      -6.0686      1.00000
      3      -4.0566      1.00000
      4      -1.1021      1.00000
      5       1.7846      1.00000
      6       2.6942      0.52762
      7       4.0000     -0.00000
      8       4.7280     -0.00000
      9       5.6592     -0.00000
     10       5.9966     -0.00000
     11       6.6741     -0.00000
     12       7.7989     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5093      1.00000
      2      -6.0686      1.00000
      3      -4.0566      1.00000
      4      -1.1021      1.00000
      5       1.7846      1.00000
      6       2.6942      0.52762
      7       4.0000     -0.00000
      8       4.7280     -0.00000
      9       5.6592     -0.00000
     10       5.9966     -0.00000
     11       6.6741     -0.00000
     12       7.7989     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.5093      1.00000
      2      -6.0686      1.00000
      3      -4.0566      1.00000
      4      -1.1021      1.00000
      5       1.7846      1.00000
      6       2.6942      0.52762
      7       4.0000     -0.00000
      8       4.7280     -0.00000
      9       5.6592     -0.00000
     10       5.9966     -0.00000
     11       6.6741     -0.00000
     12       7.7989     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.5093      1.00000
      2      -6.0686      1.00000
      3      -4.0566      1.00000
      4      -1.1021      1.00000
      5       1.7846      1.00000
      6       2.6942      0.52762
      7       4.0000     -0.00000
      8       4.7280     -0.00000
      9       5.6592     -0.00000
     10       5.9966     -0.00000
     11       6.6741     -0.00000
     12       7.7989     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5093      1.00000
      2      -6.0686      1.00000
      3      -4.0566      1.00000
      4      -1.1021      1.00000
      5       1.7846      1.00000
      6       2.6942      0.52762
      7       4.0000     -0.00000
      8       4.7280     -0.00000
      9       5.6592     -0.00000
     10       5.9966     -0.00000
     11       6.6741     -0.00000
     12       7.7989     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.6278      1.00000
      2      -4.1807      1.00000
      3      -2.1944      1.00000
      4      -0.6836      1.00000
      5       0.4140      1.00000
      6       1.3457      1.00000
      7       2.9146     -0.03078
      8       3.7503     -0.00000
      9       4.4236     -0.00000
     10       5.4361     -0.00000
     11       6.2272     -0.00000
     12       7.6537     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6278      1.00000
      2      -4.1807      1.00000
      3      -2.1944      1.00000
      4      -0.6836      1.00000
      5       0.4140      1.00000
      6       1.3457      1.00000
      7       2.9146     -0.03078
      8       3.7503     -0.00000
      9       4.4236     -0.00000
     10       5.4361     -0.00000
     11       6.2272     -0.00000
     12       7.6539     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.6278      1.00000
      2      -4.1807      1.00000
      3      -2.1944      1.00000
      4      -0.6836      1.00000
      5       0.4140      1.00000
      6       1.3457      1.00000
      7       2.9146     -0.03078
      8       3.7503     -0.00000
      9       4.4236     -0.00000
     10       5.4361     -0.00000
     11       6.2272     -0.00000
     12       7.6542     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.6278      1.00000
      2      -4.1807      1.00000
      3      -2.1944      1.00000
      4      -0.6836      1.00000
      5       0.4140      1.00000
      6       1.3457      1.00000
      7       2.9146     -0.03078
      8       3.7503     -0.00000
      9       4.4236     -0.00000
     10       5.4361     -0.00000
     11       6.2272     -0.00000
     12       7.6542     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6278      1.00000
      2      -4.1807      1.00000
      3      -2.1944      1.00000
      4      -0.6836      1.00000
      5       0.4140      1.00000
      6       1.3457      1.00000
      7       2.9146     -0.03078
      8       3.7503     -0.00000
      9       4.4236     -0.00000
     10       5.4361     -0.00000
     11       6.2272     -0.00000
     12       7.6540     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.6278      1.00000
      2      -4.1807      1.00000
      3      -2.1944      1.00000
      4      -0.6836      1.00000
      5       0.4140      1.00000
      6       1.3457      1.00000
      7       2.9146     -0.03078
      8       3.7503     -0.00000
      9       4.4236     -0.00000
     10       5.4361     -0.00000
     11       6.2272     -0.00000
     12       7.6543     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.3484      1.00000
      2      -3.3079      1.00000
      3      -1.9346      1.00000
      4      -1.8934      1.00000
      5      -0.2454      1.00000
      6       0.6468      1.00000
      7       2.9456     -0.03546
      8       3.1702     -0.00226
      9       4.2706     -0.00000
     10       5.6000     -0.00000
     11       6.0014     -0.00000
     12       6.4939     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.3484      1.00000
      2      -3.3079      1.00000
      3      -1.9346      1.00000
      4      -1.8934      1.00000
      5      -0.2454      1.00000
      6       0.6468      1.00000
      7       2.9456     -0.03546
      8       3.1702     -0.00226
      9       4.2706     -0.00000
     10       5.6000     -0.00000
     11       6.0014     -0.00000
     12       6.4939     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.3484      1.00000
      2      -3.3079      1.00000
      3      -1.9346      1.00000
      4      -1.8934      1.00000
      5      -0.2454      1.00000
      6       0.6468      1.00000
      7       2.9456     -0.03546
      8       3.1702     -0.00226
      9       4.2706     -0.00000
     10       5.6000     -0.00000
     11       6.0014     -0.00000
     12       6.4939     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.8372      1.00000
      2      -4.3897      1.00000
      3      -2.3920      1.00000
      4       0.3817      1.00000
      5       1.4808      1.00000
      6       1.7739      1.00000
      7       2.9662     -0.03411
      8       3.2586     -0.00029
      9       4.0490     -0.00000
     10       4.7778     -0.00000
     11       5.6169     -0.00000
     12       7.4061     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.8372      1.00000
      2      -4.3897      1.00000
      3      -2.3920      1.00000
      4       0.3817      1.00000
      5       1.4808      1.00000
      6       1.7739      1.00000
      7       2.9662     -0.03411
      8       3.2586     -0.00029
      9       4.0490     -0.00000
     10       4.7778     -0.00000
     11       5.6169     -0.00000
     12       7.4061     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.8372      1.00000
      2      -4.3897      1.00000
      3      -2.3920      1.00000
      4       0.3817      1.00000
      5       1.4808      1.00000
      6       1.7739      1.00000
      7       2.9662     -0.03411
      8       3.2586     -0.00029
      9       4.0490     -0.00000
     10       4.7778     -0.00000
     11       5.6169     -0.00000
     12       7.4061     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7448      1.00000
      2      -2.3067      1.00000
      3      -1.2561      1.00000
      4      -0.4884      1.00000
      5       0.2703      1.00000
      6       1.1411      1.00000
      7       2.1131      1.00013
      8       2.2760      1.00520
      9       3.5733     -0.00000
     10       4.8057     -0.00000
     11       5.5476     -0.00000
     12       5.7936     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.7448      1.00000
      2      -2.3067      1.00000
      3      -1.2561      1.00000
      4      -0.4884      1.00000
      5       0.2703      1.00000
      6       1.1411      1.00000
      7       2.1131      1.00013
      8       2.2760      1.00520
      9       3.5733     -0.00000
     10       4.8057     -0.00000
     11       5.5476     -0.00000
     12       5.7936     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7448      1.00000
      2      -2.3067      1.00000
      3      -1.2561      1.00000
      4      -0.4884      1.00000
      5       0.2703      1.00000
      6       1.1411      1.00000
      7       2.1131      1.00013
      8       2.2760      1.00520
      9       3.5733     -0.00000
     10       4.8057     -0.00000
     11       5.5476     -0.00000
     12       5.7936     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7448      1.00000
      2      -2.3067      1.00000
      3      -1.2561      1.00000
      4      -0.4884      1.00000
      5       0.2703      1.00000
      6       1.1411      1.00000
      7       2.1131      1.00013
      8       2.2760      1.00520
      9       3.5733     -0.00000
     10       4.8057     -0.00000
     11       5.5476     -0.00000
     12       5.7936     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.7448      1.00000
      2      -2.3067      1.00000
      3      -1.2561      1.00000
      4      -0.4884      1.00000
      5       0.2703      1.00000
      6       1.1411      1.00000
      7       2.1131      1.00013
      8       2.2760      1.00520
      9       3.5733     -0.00000
     10       4.8057     -0.00000
     11       5.5476     -0.00000
     12       5.7936     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7448      1.00000
      2      -2.3067      1.00000
      3      -1.2561      1.00000
      4      -0.4884      1.00000
      5       0.2703      1.00000
      6       1.1411      1.00000
      7       2.1131      1.00013
      8       2.2760      1.00520
      9       3.5733     -0.00000
     10       4.8057     -0.00000
     11       5.5476     -0.00000
     12       5.7936     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.5072      1.00000
      2      -1.4338      1.00000
      3      -1.4336      1.00000
      4      -0.1175      1.00000
      5      -0.1154      1.00000
      6      -0.0689      1.00000
      7       1.6419      1.00000
      8       1.6425      1.00000
      9       3.1343     -0.00451
     10       4.9665     -0.00000
     11       5.3807     -0.00000
     12       5.3812     -0.00000
 Fermi energy:         2.7011556912

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.4649      1.00000
      2     -10.0451      1.00000
      3      -8.0472      1.00000
      4      -5.1025      1.00000
      5      -1.8647      1.00000
      6       2.2612      1.00394
      7       4.5585     -0.00000
      8       6.5442     -0.00000
      9       6.7667     -0.00000
     10      10.8435      0.00000
     11      10.9233      0.00000
     12      15.4224      0.00000

 k-point     2 :       0.0833   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.2571      1.00000
      2      -9.8364      1.00000
      3      -7.8374      1.00000
      4      -4.8884      1.00000
      5      -1.6557      1.00000
      6       2.4637      1.03526
      7       4.7351     -0.00000
      8       6.7164     -0.00000
      9       6.9347     -0.00000
     10      10.9823      0.00000
     11      11.0385      0.00000
     12      12.5329      0.00000

 k-point     3 :       0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2571      1.00000
      2      -9.8364      1.00000
      3      -7.8374      1.00000
      4      -4.8884      1.00000
      5      -1.6557      1.00000
      6       2.4637      1.03526
      7       4.7351     -0.00000
      8       6.7164     -0.00000
      9       6.9347     -0.00000
     10      10.9823      0.00000
     11      11.0385      0.00000
     12      12.5329      0.00000

 k-point     4 :       0.0000    0.0833    0.0000
  band No.  band energies     occupation 
      1     -11.2571      1.00000
      2      -9.8364      1.00000
      3      -7.8374      1.00000
      4      -4.8884      1.00000
      5      -1.6557      1.00000
      6       2.4637      1.03526
      7       4.7351     -0.00000
      8       6.7164     -0.00000
      9       6.9347     -0.00000
     10      10.9823      0.00000
     11      11.0385      0.00000
     12      12.5329      0.00000

 k-point     5 :       0.1667    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6334      1.00000
      2      -9.2099      1.00000
      3      -7.2077      1.00000
      4      -4.2475      1.00000
      5      -1.0309      1.00000
      6       3.0458     -0.01764
      7       5.2534     -0.00000
      8       7.1974     -0.00000
      9       7.3976     -0.00000
     10       9.0201      0.00000
     11      10.0383      0.00000
     12      11.4481      0.00000

 k-point     6 :       0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.6334      1.00000
      2      -9.2099      1.00000
      3      -7.2077      1.00000
      4      -4.2475      1.00000
      5      -1.0309      1.00000
      6       3.0458     -0.01764
      7       5.2534     -0.00000
      8       7.1974     -0.00000
      9       7.3976     -0.00000
     10       9.0201      0.00000
     11      10.0383      0.00000
     12      11.4481      0.00000

 k-point     7 :       0.0000    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.6334      1.00000
      2      -9.2099      1.00000
      3      -7.2077      1.00000
      4      -4.2475      1.00000
      5      -1.0309      1.00000
      6       3.0458     -0.01764
      7       5.2534     -0.00000
      8       7.1974     -0.00000
      9       7.3976     -0.00000
     10       9.0201      0.00000
     11      10.0383      0.00000
     12      11.4481      0.00000

 k-point     8 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.5934      1.00000
      2      -8.1646      1.00000
      3      -6.1572      1.00000
      4      -3.1842      1.00000
      5      -0.0024      1.00000
      6       3.8632     -0.00000
      7       5.3304     -0.00000
      8       6.2562     -0.00000
      9       6.7150     -0.00000
     10       8.1074     -0.00000
     11       8.2472      0.00000
     12       8.6380      0.00000

 k-point     9 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5934      1.00000
      2      -8.1646      1.00000
      3      -6.1572      1.00000
      4      -3.1842      1.00000
      5      -0.0024      1.00000
      6       3.8632     -0.00000
      7       5.3304     -0.00000
      8       6.2562     -0.00000
      9       6.7150     -0.00000
     10       8.1074     -0.00000
     11       8.2472      0.00000
     12       8.6380      0.00000

 k-point    10 :       0.0000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -9.5934      1.00000
      2      -8.1646      1.00000
      3      -6.1572      1.00000
      4      -3.1842      1.00000
      5      -0.0024      1.00000
      6       3.8632     -0.00000
      7       5.3304     -0.00000
      8       6.2562     -0.00000
      9       6.7150     -0.00000
     10       8.1074     -0.00000
     11       8.2472      0.00000
     12       8.6380      0.00000

 k-point    11 :       0.3333   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.1352      1.00000
      2      -6.6981      1.00000
      3      -4.6864      1.00000
      4      -1.7224      1.00000
      5       1.2027      1.00000
      6       2.1081      1.00011
      7       3.4304     -0.00000
      8       5.2360     -0.00000
      9       5.4990     -0.00000
     10       7.4100     -0.00000
     11       7.9559     -0.00000
     12       9.2786      0.00000

 k-point    12 :       0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1352      1.00000
      2      -6.6981      1.00000
      3      -4.6864      1.00000
      4      -1.7224      1.00000
      5       1.2027      1.00000
      6       2.1081      1.00011
      7       3.4304     -0.00000
      8       5.2360     -0.00000
      9       5.4990     -0.00000
     10       7.4100     -0.00000
     11       7.9559     -0.00000
     12       9.2787      0.00000

 k-point    13 :       0.0000    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.1352      1.00000
      2      -6.6981      1.00000
      3      -4.6864      1.00000
      4      -1.7224      1.00000
      5       1.2027      1.00000
      6       2.1081      1.00011
      7       3.4304     -0.00000
      8       5.2360     -0.00000
      9       5.4990     -0.00000
     10       7.4100     -0.00000
     11       7.9559     -0.00000
     12       9.2787      0.00000

 k-point    14 :       0.4167    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.2553      1.00000
      2      -4.8104      1.00000
      3      -2.8166      1.00000
      4      -1.2992      1.00000
      5      -0.1853      1.00000
      6       0.7523      1.00000
      7       2.3696      1.02042
      8       3.4139     -0.00000
      9       5.1713     -0.00000
     10       7.0173     -0.00000
     11       7.9196     -0.00000
     12       8.9514      0.00000

 k-point    15 :       0.4167    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.2553      1.00000
      2      -4.8104      1.00000
      3      -2.8166      1.00000
      4      -1.2992      1.00000
      5      -0.1853      1.00000
      6       0.7523      1.00000
      7       2.3696      1.02042
      8       3.4139     -0.00000
      9       5.1713     -0.00000
     10       7.0173     -0.00000
     11       7.9196     -0.00000
     12       8.9514      0.00000

 k-point    16 :       0.0000    0.4167    0.0000
  band No.  band energies     occupation 
      1      -6.2553      1.00000
      2      -4.8104      1.00000
      3      -2.8166      1.00000
      4      -1.2992      1.00000
      5      -0.1853      1.00000
      6       0.7523      1.00000
      7       2.3696      1.02042
      8       3.4139     -0.00000
      9       5.1713     -0.00000
     10       7.0173     -0.00000
     11       7.9196     -0.00000
     12       8.9514      0.00000

 k-point    17 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -3.9725      1.00000
      2      -3.9375      1.00000
      3      -2.5666      1.00000
      4      -2.5066      1.00000
      5      -0.8435      1.00000
      6       0.0259      1.00000
      7       2.4638      1.03522
      8       2.8598      0.01240
      9       5.2856     -0.00000
     10       5.7584     -0.00000
     11       8.6216      0.00000
     12       9.0994      0.00000

 k-point    18 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9725      1.00000
      2      -3.9375      1.00000
      3      -2.5666      1.00000
      4      -2.5066      1.00000
      5      -0.8435      1.00000
      6       0.0259      1.00000
      7       2.4638      1.03522
      8       2.8598      0.01241
      9       5.2856     -0.00000
     10       5.7584     -0.00000
     11       8.6216      0.00000
     12       9.0994      0.00000

 k-point    19 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -3.9725      1.00000
      2      -3.9375      1.00000
      3      -2.5666      1.00000
      4      -2.5066      1.00000
      5      -0.8435      1.00000
      6       0.0259      1.00000
      7       2.4638      1.03522
      8       2.8598      0.01241
      9       5.2856     -0.00000
     10       5.7584     -0.00000
     11       8.6216      0.00000
     12       9.0994      0.00000

 k-point    20 :       0.1667    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.8413      1.00000
      2      -9.4188      1.00000
      3      -7.4176      1.00000
      4      -4.4609      1.00000
      5      -1.2388      1.00000
      6       2.8563      0.01708
      7       5.0837     -0.00000
      8       7.0523     -0.00000
      9       7.2574     -0.00000
     10      10.6612      0.00000
     11      10.7189      0.00000
     12      11.4214      0.00000

 k-point    21 :       0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.8413      1.00000
      2      -9.4188      1.00000
      3      -7.4176      1.00000
      4      -4.4609      1.00000
      5      -1.2388      1.00000
      6       2.8563      0.01708
      7       5.0837     -0.00000
      8       7.0523     -0.00000
      9       7.2574     -0.00000
     10      10.6612      0.00000
     11      10.7189      0.00000
     12      11.4202      0.00000

 k-point    22 :      -0.0833    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.8413      1.00000
      2      -9.4188      1.00000
      3      -7.4176      1.00000
      4      -4.4609      1.00000
      5      -1.2388      1.00000
      6       2.8563      0.01708
      7       5.0837     -0.00000
      8       7.0523     -0.00000
      9       7.2574     -0.00000
     10      10.6611      0.00000
     11      10.7189      0.00000
     12      11.4246      0.00000

 k-point    23 :       0.2500    0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.0096      1.00000
      2      -8.5829      1.00000
      3      -6.5775      1.00000
      4      -3.6085      1.00000
      5      -0.4104      1.00000
      6       3.5893     -0.00000
      7       5.7326     -0.00000
      8       7.0871     -0.00000
      9       7.7498     -0.00000
     10       8.1739      0.00000
     11       8.5048      0.00000
     12       9.4827      0.00000

 k-point    24 :       0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.0096      1.00000
      2      -8.5829      1.00000
      3      -6.5775      1.00000
      4      -3.6085      1.00000
      5      -0.4104      1.00000
      6       3.5893     -0.00000
      7       5.7326     -0.00000
      8       7.0871     -0.00000
      9       7.7498     -0.00000
     10       8.1739      0.00000
     11       8.5048      0.00000
     12       9.4827      0.00000

 k-point    25 :      -0.0833    0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0096      1.00000
      2      -8.5829      1.00000
      3      -6.5775      1.00000
      4      -3.6085      1.00000
      5      -0.4104      1.00000
      6       3.5893     -0.00000
      7       5.7326     -0.00000
      8       7.0871     -0.00000
      9       7.7498     -0.00000
     10       8.1739      0.00000
     11       8.5048      0.00000
     12       9.4827      0.00000

 k-point    26 :       0.1667   -0.0833    0.0000
  band No.  band energies     occupation 
      1     -10.0096      1.00000
      2      -8.5829      1.00000
      3      -6.5775      1.00000
      4      -3.6085      1.00000
      5      -0.4104      1.00000
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      8       7.0871     -0.00000
      9       7.7498     -0.00000
     10       8.1739      0.00000
     11       8.5048      0.00000
     12       9.4827      0.00000

 k-point    27 :      -0.0833   -0.2500    0.0000
  band No.  band energies     occupation 
      1     -10.0096      1.00000
      2      -8.5829      1.00000
      3      -6.5775      1.00000
      4      -3.6085      1.00000
      5      -0.4104      1.00000
      6       3.5893     -0.00000
      7       5.7326     -0.00000
      8       7.0871     -0.00000
      9       7.7498     -0.00000
     10       8.1739      0.00000
     11       8.5048      0.00000
     12       9.4827      0.00000

 k-point    28 :      -0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1     -10.0096      1.00000
      2      -8.5829      1.00000
      3      -6.5775      1.00000
      4      -3.6085      1.00000
      5      -0.4104      1.00000
      6       3.5893     -0.00000
      7       5.7326     -0.00000
      8       7.0871     -0.00000
      9       7.7498     -0.00000
     10       8.1739      0.00000
     11       8.5048      0.00000
     12       9.4827      0.00000

 k-point    29 :       0.3333    0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7606      1.00000
      2      -7.3270      1.00000
      3      -5.3164      1.00000
      4      -2.3407      1.00000
      5       0.7931      1.00000
      6       3.5659     -0.00000
      7       4.7743     -0.00000
      8       5.3622     -0.00000
      9       6.7300     -0.00000
     10       7.0815     -0.00000
     11       8.1363     -0.00000
     12       8.9087      0.00000

 k-point    30 :       0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7606      1.00000
      2      -7.3270      1.00000
      3      -5.3164      1.00000
      4      -2.3407      1.00000
      5       0.7931      1.00000
      6       3.5659     -0.00000
      7       4.7743     -0.00000
      8       5.3622     -0.00000
      9       6.7300     -0.00000
     10       7.0815     -0.00000
     11       8.1363     -0.00000
     12       8.9087      0.00000

 k-point    31 :      -0.0833    0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7606      1.00000
      2      -7.3270      1.00000
      3      -5.3164      1.00000
      4      -2.3407      1.00000
      5       0.7931      1.00000
      6       3.5659     -0.00000
      7       4.7743     -0.00000
      8       5.3622     -0.00000
      9       6.7300     -0.00000
     10       7.0815     -0.00000
     11       8.1363     -0.00000
     12       8.9087      0.00000

 k-point    32 :       0.2500   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -8.7606      1.00000
      2      -7.3270      1.00000
      3      -5.3164      1.00000
      4      -2.3407      1.00000
      5       0.7931      1.00000
      6       3.5659     -0.00000
      7       4.7743     -0.00000
      8       5.3622     -0.00000
      9       6.7300     -0.00000
     10       7.0815     -0.00000
     11       8.1363     -0.00000
     12       8.9087      0.00000

 k-point    33 :      -0.0833   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.7606      1.00000
      2      -7.3270      1.00000
      3      -5.3164      1.00000
      4      -2.3407      1.00000
      5       0.7931      1.00000
      6       3.5659     -0.00000
      7       4.7743     -0.00000
      8       5.3622     -0.00000
      9       6.7300     -0.00000
     10       7.0815     -0.00000
     11       8.1363     -0.00000
     12       8.9087      0.00000

 k-point    34 :      -0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -8.7606      1.00000
      2      -7.3270      1.00000
      3      -5.3164      1.00000
      4      -2.3407      1.00000
      5       0.7931      1.00000
      6       3.5659     -0.00000
      7       4.7743     -0.00000
      8       5.3622     -0.00000
      9       6.7300     -0.00000
     10       7.0815     -0.00000
     11       8.1363     -0.00000
     12       8.9087      0.00000

 k-point    35 :       0.4167    0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0915      1.00000
      2      -5.6490      1.00000
      3      -3.6399      1.00000
      4      -0.7607      1.00000
      5       0.4326      1.00000
      6       1.9006      1.00000
      7       2.7224      0.41145
      8       3.9370     -0.00000
      9       6.1125     -0.00000
     10       6.7043     -0.00000
     11       7.5729     -0.00000
     12       8.3328      0.00000

 k-point    36 :       0.3333    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0915      1.00000
      2      -5.6490      1.00000
      3      -3.6399      1.00000
      4      -0.7607      1.00000
      5       0.4326      1.00000
      6       1.9006      1.00000
      7       2.7224      0.41145
      8       3.9370     -0.00000
      9       6.1125     -0.00000
     10       6.7043     -0.00000
     11       7.5729     -0.00000
     12       8.3328      0.00000

 k-point    37 :      -0.0833    0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0915      1.00000
      2      -5.6490      1.00000
      3      -3.6399      1.00000
      4      -0.7607      1.00000
      5       0.4326      1.00000
      6       1.9006      1.00000
      7       2.7224      0.41145
      8       3.9370     -0.00000
      9       6.1125     -0.00000
     10       6.7043     -0.00000
     11       7.5729     -0.00000
     12       8.3328      0.00000

 k-point    38 :       0.3333   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -7.0915      1.00000
      2      -5.6490      1.00000
      3      -3.6399      1.00000
      4      -0.7607      1.00000
      5       0.4326      1.00000
      6       1.9006      1.00000
      7       2.7224      0.41145
      8       3.9370     -0.00000
      9       6.1125     -0.00000
     10       6.7043     -0.00000
     11       7.5729     -0.00000
     12       8.3328      0.00000

 k-point    39 :      -0.0833   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.0915      1.00000
      2      -5.6490      1.00000
      3      -3.6399      1.00000
      4      -0.7607      1.00000
      5       0.4326      1.00000
      6       1.9006      1.00000
      7       2.7224      0.41145
      8       3.9370     -0.00000
      9       6.1125     -0.00000
     10       6.7043     -0.00000
     11       7.5729     -0.00000
     12       8.3328      0.00000

 k-point    40 :      -0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -7.0915      1.00000
      2      -5.6490      1.00000
      3      -3.6399      1.00000
      4      -0.7607      1.00000
      5       0.4326      1.00000
      6       1.9006      1.00000
      7       2.7224      0.41145
      8       3.9370     -0.00000
      9       6.1125     -0.00000
     10       6.7043     -0.00000
     11       7.5729     -0.00000
     12       8.3328      0.00000

 k-point    41 :       0.5000    0.0833    0.0000
  band No.  band energies     occupation 
      1      -5.0000      1.00000
      2      -3.5569      1.00000
      3      -2.5010      1.00000
      4      -1.6920      1.00000
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      6       0.9777      1.00000
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      8       3.9970     -0.00000
      9       4.5403     -0.00000
     10       6.7181     -0.00000
     11       7.1286     -0.00000
     12       8.0991     -0.00000

 k-point    42 :       0.4167    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0000      1.00000
      2      -3.5569      1.00000
      3      -2.5010      1.00000
      4      -1.6920      1.00000
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      6       0.9777      1.00000
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      8       3.9970     -0.00000
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     10       6.7181     -0.00000
     11       7.1286     -0.00000
     12       8.0991     -0.00000

 k-point    43 :      -0.0833    0.4167    0.0000
  band No.  band energies     occupation 
      1      -5.0000      1.00000
      2      -3.5569      1.00000
      3      -2.5010      1.00000
      4      -1.6920      1.00000
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      6       0.9777      1.00000
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      8       3.9970     -0.00000
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     10       6.7181     -0.00000
     11       7.1286     -0.00000
     12       8.0991     -0.00000

 k-point    44 :       0.4167   -0.0833    0.0000
  band No.  band energies     occupation 
      1      -5.0000      1.00000
      2      -3.5569      1.00000
      3      -2.5010      1.00000
      4      -1.6920      1.00000
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      6       0.9777      1.00000
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      8       3.9970     -0.00000
      9       4.5403     -0.00000
     10       6.7181     -0.00000
     11       7.1286     -0.00000
     12       8.0991     -0.00000

 k-point    45 :      -0.0833    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.0000      1.00000
      2      -3.5569      1.00000
      3      -2.5010      1.00000
      4      -1.6920      1.00000
      5      -0.9483      1.00000
      6       0.9777      1.00000
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      8       3.9970     -0.00000
      9       4.5403     -0.00000
     10       6.7181     -0.00000
     11       7.1286     -0.00000
     12       8.0991     -0.00000

 k-point    46 :       0.5000   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -5.0000      1.00000
      2      -3.5569      1.00000
      3      -2.5010      1.00000
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      5      -0.9483      1.00000
      6       0.9777      1.00000
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      8       3.9970     -0.00000
      9       4.5403     -0.00000
     10       6.7181     -0.00000
     11       7.1286     -0.00000
     12       8.0991     -0.00000

 k-point    47 :       0.3333    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9689      1.00000
      2      -7.5365      1.00000
      3      -5.5265      1.00000
      4      -2.5497      1.00000
      5       0.6064      1.00000
      6       4.3283     -0.00000
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      8       6.1098     -0.00000
      9       6.8455     -0.00000
     10       7.1515     -0.00000
     11       7.2969     -0.00000
     12       8.7066      0.00000

 k-point    48 :       0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -8.9689      1.00000
      2      -7.5365      1.00000
      3      -5.5265      1.00000
      4      -2.5497      1.00000
      5       0.6064      1.00000
      6       4.3283     -0.00000
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      8       6.1098     -0.00000
      9       6.8455     -0.00000
     10       7.1515     -0.00000
     11       7.2969     -0.00000
     12       8.7066      0.00000

 k-point    49 :      -0.1667    0.1667    0.0000
  band No.  band energies     occupation 
      1      -8.9689      1.00000
      2      -7.5365      1.00000
      3      -5.5265      1.00000
      4      -2.5497      1.00000
      5       0.6064      1.00000
      6       4.3283     -0.00000
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      8       6.1098     -0.00000
      9       6.8455     -0.00000
     10       7.1515     -0.00000
     11       7.2969     -0.00000
     12       8.7066      0.00000

 k-point    50 :       0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.5093      1.00000
      2      -6.0686      1.00000
      3      -4.0566      1.00000
      4      -1.1021      1.00000
      5       1.7846      1.00000
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      7       4.0000     -0.00000
      8       4.7280     -0.00000
      9       5.6592     -0.00000
     10       5.9966     -0.00000
     11       6.6741     -0.00000
     12       7.7989     -0.00000

 k-point    51 :       0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.5093      1.00000
      2      -6.0686      1.00000
      3      -4.0566      1.00000
      4      -1.1021      1.00000
      5       1.7846      1.00000
      6       2.6942      0.52763
      7       4.0000     -0.00000
      8       4.7280     -0.00000
      9       5.6592     -0.00000
     10       5.9966     -0.00000
     11       6.6741     -0.00000
     12       7.7989     -0.00000

 k-point    52 :      -0.1667    0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5093      1.00000
      2      -6.0686      1.00000
      3      -4.0566      1.00000
      4      -1.1021      1.00000
      5       1.7846      1.00000
      6       2.6942      0.52763
      7       4.0000     -0.00000
      8       4.7280     -0.00000
      9       5.6592     -0.00000
     10       5.9966     -0.00000
     11       6.6741     -0.00000
     12       7.7989     -0.00000

 k-point    53 :       0.2500   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -7.5093      1.00000
      2      -6.0686      1.00000
      3      -4.0566      1.00000
      4      -1.1021      1.00000
      5       1.7846      1.00000
      6       2.6942      0.52763
      7       4.0000     -0.00000
      8       4.7280     -0.00000
      9       5.6592     -0.00000
     10       5.9966     -0.00000
     11       6.6741     -0.00000
     12       7.7989     -0.00000

 k-point    54 :      -0.1667   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -7.5093      1.00000
      2      -6.0686      1.00000
      3      -4.0566      1.00000
      4      -1.1021      1.00000
      5       1.7846      1.00000
      6       2.6942      0.52763
      7       4.0000     -0.00000
      8       4.7280     -0.00000
      9       5.6592     -0.00000
     10       5.9966     -0.00000
     11       6.6741     -0.00000
     12       7.7989     -0.00000

 k-point    55 :      -0.4167   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -7.5093      1.00000
      2      -6.0686      1.00000
      3      -4.0566      1.00000
      4      -1.1021      1.00000
      5       1.7846      1.00000
      6       2.6942      0.52763
      7       4.0000     -0.00000
      8       4.7280     -0.00000
      9       5.6592     -0.00000
     10       5.9966     -0.00000
     11       6.6741     -0.00000
     12       7.7989     -0.00000

 k-point    56 :       0.5000    0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.6278      1.00000
      2      -4.1807      1.00000
      3      -2.1944      1.00000
      4      -0.6836      1.00000
      5       0.4140      1.00000
      6       1.3457      1.00000
      7       2.9146     -0.03078
      8       3.7503     -0.00000
      9       4.4236     -0.00000
     10       5.4361     -0.00000
     11       6.2272     -0.00000
     12       7.6535     -0.00000

 k-point    57 :       0.3333    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6278      1.00000
      2      -4.1807      1.00000
      3      -2.1944      1.00000
      4      -0.6836      1.00000
      5       0.4140      1.00000
      6       1.3457      1.00000
      7       2.9146     -0.03078
      8       3.7503     -0.00000
      9       4.4236     -0.00000
     10       5.4361     -0.00000
     11       6.2272     -0.00000
     12       7.6534     -0.00000

 k-point    58 :      -0.1667    0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.6278      1.00000
      2      -4.1807      1.00000
      3      -2.1944      1.00000
      4      -0.6836      1.00000
      5       0.4140      1.00000
      6       1.3457      1.00000
      7       2.9146     -0.03078
      8       3.7503     -0.00000
      9       4.4236     -0.00000
     10       5.4361     -0.00000
     11       6.2272     -0.00000
     12       7.6532     -0.00000

 k-point    59 :       0.3333   -0.1667    0.0000
  band No.  band energies     occupation 
      1      -5.6278      1.00000
      2      -4.1807      1.00000
      3      -2.1944      1.00000
      4      -0.6836      1.00000
      5       0.4140      1.00000
      6       1.3457      1.00000
      7       2.9146     -0.03078
      8       3.7503     -0.00000
      9       4.4236     -0.00000
     10       5.4361     -0.00000
     11       6.2272     -0.00000
     12       7.6532     -0.00000

 k-point    60 :      -0.1667    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6278      1.00000
      2      -4.1807      1.00000
      3      -2.1944      1.00000
      4      -0.6836      1.00000
      5       0.4140      1.00000
      6       1.3457      1.00000
      7       2.9146     -0.03078
      8       3.7503     -0.00000
      9       4.4236     -0.00000
     10       5.4361     -0.00000
     11       6.2272     -0.00000
     12       7.6531     -0.00000

 k-point    61 :       0.5000   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -5.6278      1.00000
      2      -4.1807      1.00000
      3      -2.1944      1.00000
      4      -0.6836      1.00000
      5       0.4140      1.00000
      6       1.3457      1.00000
      7       2.9146     -0.03078
      8       3.7503     -0.00000
      9       4.4236     -0.00000
     10       5.4361     -0.00000
     11       6.2272     -0.00000
     12       7.6533     -0.00000

 k-point    62 :      -0.4167    0.1667    0.0000
  band No.  band energies     occupation 
      1      -3.3484      1.00000
      2      -3.3079      1.00000
      3      -1.9346      1.00000
      4      -1.8934      1.00000
      5      -0.2454      1.00000
      6       0.6468      1.00000
      7       2.9456     -0.03546
      8       3.1702     -0.00226
      9       4.2706     -0.00000
     10       5.6000     -0.00000
     11       6.0014     -0.00000
     12       6.4939     -0.00000

 k-point    63 :       0.4167   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.3484      1.00000
      2      -3.3079      1.00000
      3      -1.9346      1.00000
      4      -1.8934      1.00000
      5      -0.2454      1.00000
      6       0.6468      1.00000
      7       2.9456     -0.03546
      8       3.1702     -0.00226
      9       4.2706     -0.00000
     10       5.6000     -0.00000
     11       6.0014     -0.00000
     12       6.4939     -0.00000

 k-point    64 :      -0.1667    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.3484      1.00000
      2      -3.3079      1.00000
      3      -1.9346      1.00000
      4      -1.8934      1.00000
      5      -0.2454      1.00000
      6       0.6468      1.00000
      7       2.9456     -0.03546
      8       3.1702     -0.00226
      9       4.2706     -0.00000
     10       5.6000     -0.00000
     11       6.0014     -0.00000
     12       6.4939     -0.00000

 k-point    65 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.8372      1.00000
      2      -4.3897      1.00000
      3      -2.3920      1.00000
      4       0.3817      1.00000
      5       1.4808      1.00000
      6       1.7739      1.00000
      7       2.9662     -0.03411
      8       3.2586     -0.00029
      9       4.0490     -0.00000
     10       4.7778     -0.00000
     11       5.6169     -0.00000
     12       7.4061     -0.00000

 k-point    66 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.8372      1.00000
      2      -4.3897      1.00000
      3      -2.3920      1.00000
      4       0.3817      1.00000
      5       1.4808      1.00000
      6       1.7739      1.00000
      7       2.9662     -0.03411
      8       3.2586     -0.00029
      9       4.0490     -0.00000
     10       4.7778     -0.00000
     11       5.6169     -0.00000
     12       7.4061     -0.00000

 k-point    67 :      -0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1      -5.8372      1.00000
      2      -4.3897      1.00000
      3      -2.3920      1.00000
      4       0.3817      1.00000
      5       1.4808      1.00000
      6       1.7739      1.00000
      7       2.9662     -0.03411
      8       3.2586     -0.00029
      9       4.0490     -0.00000
     10       4.7778     -0.00000
     11       5.6169     -0.00000
     12       7.4061     -0.00000

 k-point    68 :      -0.4167    0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7448      1.00000
      2      -2.3067      1.00000
      3      -1.2561      1.00000
      4      -0.4884      1.00000
      5       0.2703      1.00000
      6       1.1411      1.00000
      7       2.1131      1.00013
      8       2.2760      1.00520
      9       3.5733     -0.00000
     10       4.8057     -0.00000
     11       5.5476     -0.00000
     12       5.7936     -0.00000

 k-point    69 :       0.3333   -0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.7448      1.00000
      2      -2.3067      1.00000
      3      -1.2561      1.00000
      4      -0.4884      1.00000
      5       0.2703      1.00000
      6       1.1411      1.00000
      7       2.1131      1.00013
      8       2.2760      1.00520
      9       3.5733     -0.00000
     10       4.8057     -0.00000
     11       5.5476     -0.00000
     12       5.7936     -0.00000

 k-point    70 :      -0.2500    0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7448      1.00000
      2      -2.3067      1.00000
      3      -1.2561      1.00000
      4      -0.4884      1.00000
      5       0.2703      1.00000
      6       1.1411      1.00000
      7       2.1131      1.00013
      8       2.2760      1.00520
      9       3.5733     -0.00000
     10       4.8057     -0.00000
     11       5.5476     -0.00000
     12       5.7936     -0.00000

 k-point    71 :       0.3333   -0.2500    0.0000
  band No.  band energies     occupation 
      1      -3.7448      1.00000
      2      -2.3067      1.00000
      3      -1.2561      1.00000
      4      -0.4884      1.00000
      5       0.2703      1.00000
      6       1.1411      1.00000
      7       2.1131      1.00013
      8       2.2760      1.00520
      9       3.5733     -0.00000
     10       4.8057     -0.00000
     11       5.5476     -0.00000
     12       5.7936     -0.00000

 k-point    72 :      -0.2500    0.4167    0.0000
  band No.  band energies     occupation 
      1      -3.7448      1.00000
      2      -2.3067      1.00000
      3      -1.2561      1.00000
      4      -0.4884      1.00000
      5       0.2703      1.00000
      6       1.1411      1.00000
      7       2.1131      1.00013
      8       2.2760      1.00520
      9       3.5733     -0.00000
     10       4.8057     -0.00000
     11       5.5476     -0.00000
     12       5.7936     -0.00000

 k-point    73 :       0.4167   -0.3333    0.0000
  band No.  band energies     occupation 
      1      -3.7448      1.00000
      2      -2.3067      1.00000
      3      -1.2561      1.00000
      4      -0.4884      1.00000
      5       0.2703      1.00000
      6       1.1411      1.00000
      7       2.1131      1.00013
      8       2.2760      1.00520
      9       3.5733     -0.00000
     10       4.8057     -0.00000
     11       5.5476     -0.00000
     12       5.7936     -0.00000

 k-point    74 :      -0.3333    0.3333    0.0000
  band No.  band energies     occupation 
      1      -1.5072      1.00000
      2      -1.4338      1.00000
      3      -1.4336      1.00000
      4      -0.1175      1.00000
      5      -0.1154      1.00000
      6      -0.0689      1.00000
      7       1.6419      1.00000
      8       1.6425      1.00000
      9       3.1343     -0.00451
     10       4.9665     -0.00000
     11       5.3807     -0.00000
     12       5.3812     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.085  13.803  -0.000  -0.002  -0.000  -0.000  -0.007  -0.000
 13.803  23.557  -0.000  -0.004  -0.000  -0.000  -0.011  -0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000  -0.000   5.468  -0.000   0.000  15.775  -0.000   0.000
 -0.007  -0.011  -0.000   5.471  -0.000  -0.000  15.783  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.085  13.803  -0.000  -0.002  -0.000  -0.000  -0.007  -0.000
 13.803  23.557  -0.000  -0.004  -0.000  -0.000  -0.011  -0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.468  -0.000   0.000
 -0.002  -0.004  -0.000   1.880  -0.000  -0.000   5.471  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.468
 -0.000  -0.000   5.468  -0.000   0.000  15.775  -0.000   0.000
 -0.007  -0.011  -0.000   5.471  -0.000  -0.000  15.783  -0.000
 -0.000  -0.000   0.000  -0.000   5.468   0.000  -0.000  15.775
 total augmentation occupancy for first ion, spin component:           1
116.088 -62.005  -0.000  -0.179   0.000  -0.000  -0.009  -0.000
-62.005  33.119   0.000   0.086  -0.000  -0.000   0.006   0.000
 -0.000   0.000   2.113   0.000  -0.000  -0.328  -0.000   0.000
 -0.179   0.086   0.000   1.686   0.000  -0.000  -0.259  -0.000
  0.000  -0.000  -0.000   0.000   2.113   0.000  -0.000  -0.328
 -0.000  -0.000  -0.328  -0.000   0.000   0.051   0.000  -0.000
 -0.009   0.006  -0.000  -0.259  -0.000   0.000   0.040   0.000
 -0.000   0.000   0.000  -0.000  -0.328  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    FORLOC:  cpu time      0.0014: real time      0.0015
    FORHF :  cpu time    267.4234: real time    269.3469
    FORNL :  cpu time      0.3704: real time      0.3754
    FORCOR:  cpu time      1.8634: real time      1.8740
    OFIELD:  cpu time      0.0004: real time      0.0004

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.318E-06 -.103E-06 0.159E+03   0.434E-13 0.335E-13 -.157E+03   -.191E-06 0.105E-06 -.117E+01
   0.604E-06 -.137E-05 0.542E+02   -.155E-12 -.991E-13 -.540E+02   -.670E-06 0.119E-05 -.226E+00
   0.596E-06 -.119E-05 -.542E+02   0.163E-12 0.103E-12 0.540E+02   -.685E-06 0.123E-05 0.242E+00
   0.887E-06 -.272E-05 -.159E+03   -.507E-13 -.324E-13 0.157E+03   -.816E-06 0.272E-05 0.117E+01
 -----------------------------------------------------------------------------------------------
   0.147E-05 -.628E-05 -.742E-02   0.721E-15 0.484E-14 0.284E-13   -.236E-05 0.525E-05 0.190E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000     -0.008271
      1.42873      0.82488      2.32636        -0.000000     -0.000000      0.001411
      2.85746      1.64976      4.57637         0.000001      0.000000      0.002686
      0.00000      0.00000      6.90404        -0.000000     -0.000000      0.004175
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001      0.013126


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.94615656 eV

  energy  without entropy=      -10.94479887  energy(sigma->0) =      -10.94570400
 
 d Force =-0.1645481E-04[-0.806E-04, 0.477E-04]  d Energy = 0.2447619E-04-0.409E-04
 d Force =-0.2230316E+01[-0.223E+01,-0.223E+01]  d Ewald  =-0.2230316E+01 0.120E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      1.8702: real time      1.8813


--------------------------------------------------------------------------------------------------------


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.128E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  26.1950
 eigenvalue spectrum of G is 26.1950


--------------------------------------------------------------------------------------------------------


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time   4850.9481: real time   4891.1732
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    66392. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       2784. kBytes
   fftplans  :       3956. kBytes
   grid      :       2848. kBytes
   one-center:          6. kBytes
   HF        :          4. kBytes
   nonlr-proj:      12231. kBytes
   wavefun   :      12531. kBytes
   fock_wrk  :       2032. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):   167993.328
                            User time (sec):   158621.389
                          System time (sec):     9371.945
                         Elapsed time (sec):   169386.717
  
                   Maximum memory used (kb):      277044.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      1786703
                          Major page faults:          135
                 Voluntary context switches:         7293
